SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa: 1 curr_seq: _CCAGACACAGAUAGUCUGACAAGGAGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGACACAGAUAGUCUGACAAGGAGGU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa: 1 curr_seq: _CCAGACACAGAUAGUCUGACAAGGAGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGACACAGAUAGUCUGACAAGGAGGU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa: 1 curr_seq: _CCAGACACAGAUAGUCUGACAAGGAGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGACACAGAUAGUCUGACAAGGAGGU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa: 1 curr_seq: _CCAGACACAGAUAGUCUGACAAGGAGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGACACAGAUAGUCUGACAAGGAGGU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa: 1 curr_seq: _CCAGACACAGAUAGUCUGACAAGGAGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGACACAGAUAGUCUGACAAGGAGGU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa: 1 curr_seq: _CCAGACACAGAUAGUCUGACAAGGAGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGACACAGAUAGUCUGACAAGGAGGU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa: 1 curr_seq: _CCAGACACAGAUAGUCUGACAAGGAGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGACACAGAUAGUCUGACAAGGAGGU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-72c17eab/inputs/seq.fa: 1 curr_seq: _CCAGACACAGAUAGUCUGACAAGGAGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCAGACACAGAUAGUCUGACAAGGAGGU 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 28 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: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((......))))).........._ chain: 1: _.........(((.............)))_ nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 163.320375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 163.320375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712394 (E_RNA) where: Base-Base interactions energy: -2.683 where: short stacking energy: -2.683 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 270.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: 163.320375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 163.320375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712394 (E_RNA) where: Base-Base interactions energy: -2.683 where: short stacking energy: -2.683 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 270.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 163.320375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 163.320375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712394 (E_RNA) where: Base-Base interactions energy: -2.683 where: short stacking energy: -2.683 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 270.033 (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: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 163.320375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 163.320375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712394 (E_RNA) where: Base-Base interactions energy: -2.683 where: short stacking energy: -2.683 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 270.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 163.320375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 163.320375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712394 (E_RNA) where: Base-Base interactions energy: -2.683 where: short stacking energy: -2.683 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 270.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: 163.320375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 163.320375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712394 (E_RNA) where: Base-Base interactions energy: -2.683 where: short stacking energy: -2.683 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 270.033 (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: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 163.320375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 163.320375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712394 (E_RNA) where: Base-Base interactions energy: -2.683 where: short stacking energy: -2.683 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 270.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 163.320375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 163.320375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712394 (E_RNA) where: Base-Base interactions energy: -2.683 where: short stacking energy: -2.683 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 270.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -29.703513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.703513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.596144 (E_RNA) where: Base-Base interactions energy: -60.182 where: short stacking energy: -59.676 Base-Backbone interact. energy: -0.726 local terms energy: -74.688291 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 105.893 (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: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -62.885724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.885724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.398678 (E_RNA) where: Base-Base interactions energy: -37.845 where: short stacking energy: -31.819 Base-Backbone interact. energy: -0.318 local terms energy: -76.235463 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 51.513 (S_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: 1.028571 Total energy: -85.927521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.927521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.927749 (E_RNA) where: Base-Base interactions energy: -56.150 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.214 local terms energy: -65.563682 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -43.275413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.275413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.517521 (E_RNA) where: Base-Base interactions energy: -37.555 where: short stacking energy: -26.901 Base-Backbone interact. energy: 0.344 local terms energy: -49.307100 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: 3.353 Dist. restrs. and SS energy: 43.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -91.219175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.219175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.197565 (E_RNA) where: Base-Base interactions energy: -51.753 where: short stacking energy: -29.916 Base-Backbone interact. energy: -0.397 local terms energy: -57.047547 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: 1.739 Dist. restrs. and SS energy: 17.978 (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: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -69.720389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.720389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.111757 (E_RNA) where: Base-Base interactions energy: -48.011 where: short stacking energy: -20.271 Base-Backbone interact. energy: -0.046 local terms energy: -54.054076 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: 2.131 Dist. restrs. and SS energy: 32.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -69.236778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.236778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.794137 (E_RNA) where: Base-Base interactions energy: -47.662 where: short stacking energy: -18.598 Base-Backbone interact. energy: -0.478 local terms energy: -46.654686 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: 5.327 Dist. restrs. and SS energy: 25.557 (S_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: 1.350000 Total energy: 1.285406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1.285406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.201555 (E_RNA) where: Base-Base interactions energy: -28.915 where: short stacking energy: -24.934 Base-Backbone interact. energy: -0.257 local terms energy: -53.029874 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 83.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -90.418608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.418608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.713430 (E_RNA) where: Base-Base interactions energy: -66.917 where: short stacking energy: -57.263 Base-Backbone interact. energy: -0.402 local terms energy: -76.394324 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 53.295 (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: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -170.407674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.407674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.091658 (E_RNA) where: Base-Base interactions energy: -107.454 where: short stacking energy: -56.533 Base-Backbone interact. energy: -0.489 local terms energy: -70.148489 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -122.682941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.682941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.498825 (E_RNA) where: Base-Base interactions energy: -68.314 where: short stacking energy: -36.837 Base-Backbone interact. energy: 2.461 local terms energy: -74.646455 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 17.816 (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: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -118.761514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.761514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.346099 (E_RNA) where: Base-Base interactions energy: -67.532 where: short stacking energy: -43.816 Base-Backbone interact. energy: -0.991 local terms energy: -65.822801 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 15.585 (S_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: 1.157143 Total energy: -100.245617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.245617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.816782 (E_RNA) where: Base-Base interactions energy: -51.935 where: short stacking energy: -43.771 Base-Backbone interact. energy: -0.344 local terms energy: -71.537592 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 23.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -116.310011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.310011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.671456 (E_RNA) where: Base-Base interactions energy: -79.614 where: short stacking energy: -47.524 Base-Backbone interact. energy: -1.666 local terms energy: -65.391174 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 30.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -84.268596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.268596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.714517 (E_RNA) where: Base-Base interactions energy: -51.303 where: short stacking energy: -23.418 Base-Backbone interact. energy: -0.289 local terms energy: -45.122258 where: bonds (distance) C4'-P energy: -6.155 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: 2.272 Dist. restrs. and SS energy: 12.446 (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: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -45.571332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.571332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.092693 (E_RNA) where: Base-Base interactions energy: -36.780 where: short stacking energy: -17.710 Base-Backbone interact. energy: -0.530 local terms energy: -47.782000 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -2.881 tors. eta vs tors. theta energy: 7.698 Dist. restrs. and SS energy: 39.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -196.159162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.159162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.926446 (E_RNA) where: Base-Base interactions energy: -122.980 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.413 local terms energy: -80.533295 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -144.921274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.921274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.350009 (E_RNA) where: Base-Base interactions energy: -85.454 where: short stacking energy: -53.430 Base-Backbone interact. energy: -0.414 local terms energy: -79.481288 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 20.429 (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: 5 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -165.089421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.089421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.499882 (E_RNA) where: Base-Base interactions energy: -96.286 where: short stacking energy: -55.680 Base-Backbone interact. energy: -0.365 local terms energy: -81.849332 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 13.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -134.802426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.802426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.888184 (E_RNA) where: Base-Base interactions energy: -88.427 where: short stacking energy: -48.058 Base-Backbone interact. energy: -0.225 local terms energy: -63.237128 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -8.538 Dist. restrs. and SS energy: 17.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -134.580103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.580103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.137642 (E_RNA) where: Base-Base interactions energy: -75.103 where: short stacking energy: -35.979 Base-Backbone interact. energy: -0.370 local terms energy: -69.663839 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -118.523798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.523798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.683654 (E_RNA) where: Base-Base interactions energy: -74.808 where: short stacking energy: -43.382 Base-Backbone interact. energy: 1.945 local terms energy: -58.821138 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 13.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -99.770283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.770283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.688380 (E_RNA) where: Base-Base interactions energy: -58.296 where: short stacking energy: -29.864 Base-Backbone interact. energy: -0.029 local terms energy: -51.363015 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 9.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -82.450617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.450617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.867482 (E_RNA) where: Base-Base interactions energy: -55.676 where: short stacking energy: -28.910 Base-Backbone interact. energy: -0.356 local terms energy: -53.835463 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -2.174 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 27.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -190.795111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.795111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.697816 (E_RNA) where: Base-Base interactions energy: -120.051 where: short stacking energy: -67.326 Base-Backbone interact. energy: -0.711 local terms energy: -74.936261 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -2.610 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 4.903 (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: 5 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -170.116279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.116279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.645170 (E_RNA) where: Base-Base interactions energy: -97.516 where: short stacking energy: -50.299 Base-Backbone interact. energy: -1.515 local terms energy: -81.614382 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 10.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -143.212671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.212671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.422250 (E_RNA) where: Base-Base interactions energy: -81.001 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.423 local terms energy: -77.998974 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 16.210 (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: 5 Temperature: 1.092857 Total energy: -156.289037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.289037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.802118 (E_RNA) where: Base-Base interactions energy: -91.585 where: short stacking energy: -44.464 Base-Backbone interact. energy: -0.426 local terms energy: -72.791090 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 8.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -124.261186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.261186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.666108 (E_RNA) where: Base-Base interactions energy: -69.921 where: short stacking energy: -38.352 Base-Backbone interact. energy: 0.089 local terms energy: -63.833983 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -119.666606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.666606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.759304 (E_RNA) where: Base-Base interactions energy: -72.343 where: short stacking energy: -41.426 Base-Backbone interact. energy: -0.325 local terms energy: -57.090890 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 10.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -123.006465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.006465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.405207 (E_RNA) where: Base-Base interactions energy: -78.059 where: short stacking energy: -33.777 Base-Backbone interact. energy: 1.564 local terms energy: -66.910383 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 20.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -100.000057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.000057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.076241 (E_RNA) where: Base-Base interactions energy: -75.207 where: short stacking energy: -29.501 Base-Backbone interact. energy: -0.180 local terms energy: -47.689396 where: bonds (distance) C4'-P energy: -4.414 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 23.076 (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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -211.134572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.134572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.404129 (E_RNA) where: Base-Base interactions energy: -140.963 where: short stacking energy: -69.193 Base-Backbone interact. energy: -0.641 local terms energy: -75.800403 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -167.702504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.702504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.494942 (E_RNA) where: Base-Base interactions energy: -103.054 where: short stacking energy: -53.499 Base-Backbone interact. energy: -0.253 local terms energy: -75.188054 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -10.824 Dist. restrs. and SS energy: 10.792 (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: 4 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -170.889959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.889959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.830326 (E_RNA) where: Base-Base interactions energy: -116.220 where: short stacking energy: -45.412 Base-Backbone interact. energy: -0.443 local terms energy: -61.167298 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -152.042866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.042866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.064061 (E_RNA) where: Base-Base interactions energy: -95.172 where: short stacking energy: -32.934 Base-Backbone interact. energy: -0.416 local terms energy: -65.476103 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -108.352745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.352745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.022333 (E_RNA) where: Base-Base interactions energy: -51.163 where: short stacking energy: -34.525 Base-Backbone interact. energy: -0.298 local terms energy: -65.562280 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 8.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -93.379393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.379393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.596404 (E_RNA) where: Base-Base interactions energy: -56.152 where: short stacking energy: -23.394 Base-Backbone interact. energy: -1.192 local terms energy: -50.252141 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 14.217 (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: 6 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -102.562357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.562357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.550141 (E_RNA) where: Base-Base interactions energy: -61.545 where: short stacking energy: -32.699 Base-Backbone interact. energy: -1.142 local terms energy: -62.862379 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -0.074 Dist. restrs. and SS energy: 22.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -82.987324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.987324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.392574 (E_RNA) where: Base-Base interactions energy: -43.684 where: short stacking energy: -17.333 Base-Backbone interact. energy: -0.985 local terms energy: -51.723799 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: 5.756 Dist. restrs. and SS energy: 13.405 (S_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: 7 Temperature: 0.900000 Total energy: -209.557654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.557654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.119916 (E_RNA) where: Base-Base interactions energy: -131.958 where: short stacking energy: -65.779 Base-Backbone interact. energy: -0.169 local terms energy: -81.992888 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 4.562 (S_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: 7 Temperature: 0.964286 Total energy: -174.104888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.104888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.115602 (E_RNA) where: Base-Base interactions energy: -118.520 where: short stacking energy: -48.386 Base-Backbone interact. energy: -0.262 local terms energy: -61.333431 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 6.011 (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: 7 Temperature: 1.028571 Total energy: -170.640653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.640653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.656466 (E_RNA) where: Base-Base interactions energy: -103.004 where: short stacking energy: -57.548 Base-Backbone interact. energy: 0.715 local terms energy: -78.367499 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 10.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -162.809654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.809654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.957346 (E_RNA) where: Base-Base interactions energy: -108.020 where: short stacking energy: -56.199 Base-Backbone interact. energy: -0.359 local terms energy: -64.578477 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -6.100 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 10.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -109.772874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.772874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.668321 (E_RNA) where: Base-Base interactions energy: -54.237 where: short stacking energy: -43.292 Base-Backbone interact. energy: 1.180 local terms energy: -66.611945 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 9.895 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -108.038846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.038846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.063003 (E_RNA) where: Base-Base interactions energy: -62.276 where: short stacking energy: -36.950 Base-Backbone interact. energy: -0.907 local terms energy: -61.880035 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 17.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -101.842989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.842989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.078352 (E_RNA) where: Base-Base interactions energy: -64.666 where: short stacking energy: -28.843 Base-Backbone interact. energy: -1.355 local terms energy: -53.057705 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 17.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -81.045287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.045287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.763440 (E_RNA) where: Base-Base interactions energy: -51.986 where: short stacking energy: -17.215 Base-Backbone interact. energy: -2.117 local terms energy: -42.660709 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -3.284 tors. eta vs tors. theta energy: 5.175 Dist. restrs. and SS energy: 15.718 (S_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: 8 Temperature: 0.900000 Total energy: -230.415564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.415564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.499895 (E_RNA) where: Base-Base interactions energy: -140.831 where: short stacking energy: -64.994 Base-Backbone interact. energy: -0.089 local terms energy: -94.579505 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 5.084 (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: 8 Temperature: 0.964286 Total energy: -196.769301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.769301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.179363 (E_RNA) where: Base-Base interactions energy: -120.660 where: short stacking energy: -62.858 Base-Backbone interact. energy: 0.263 local terms energy: -83.783071 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 7.410 (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: 1 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -190.561807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.561807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.336691 (E_RNA) where: Base-Base interactions energy: -123.917 where: short stacking energy: -66.129 Base-Backbone interact. energy: -1.309 local terms energy: -71.111058 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 5.775 (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: 5 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -156.809988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.809988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.321322 (E_RNA) where: Base-Base interactions energy: -84.202 where: short stacking energy: -44.441 Base-Backbone interact. energy: -0.928 local terms energy: -79.191316 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -12.907 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -111.652837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.652837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.725384 (E_RNA) where: Base-Base interactions energy: -59.864 where: short stacking energy: -50.038 Base-Backbone interact. energy: -0.012 local terms energy: -63.849344 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 12.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -109.271328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.271328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.462149 (E_RNA) where: Base-Base interactions energy: -60.628 where: short stacking energy: -36.513 Base-Backbone interact. energy: -0.549 local terms energy: -63.285908 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 15.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -120.750693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.750693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.577155 (E_RNA) where: Base-Base interactions energy: -78.422 where: short stacking energy: -37.631 Base-Backbone interact. energy: -0.459 local terms energy: -56.695596 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 14.826 (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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -69.410139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.410139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.523270 (E_RNA) where: Base-Base interactions energy: -47.639 where: short stacking energy: -18.066 Base-Backbone interact. energy: -0.182 local terms energy: -38.702540 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: 4.482 Dist. restrs. and SS energy: 17.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -222.059710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.059710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.343582 (E_RNA) where: Base-Base interactions energy: -147.342 where: short stacking energy: -68.205 Base-Backbone interact. energy: -0.046 local terms energy: -79.955116 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 5.284 (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: 1 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -197.694027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.694027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.717727 (E_RNA) where: Base-Base interactions energy: -134.504 where: short stacking energy: -57.220 Base-Backbone interact. energy: 2.190 local terms energy: -73.403823 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -206.781962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.781962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.832399 (E_RNA) where: Base-Base interactions energy: -125.909 where: short stacking energy: -53.507 Base-Backbone interact. energy: -0.264 local terms energy: -85.659006 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -121.961593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.961593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.619635 (E_RNA) where: Base-Base interactions energy: -71.004 where: short stacking energy: -45.885 Base-Backbone interact. energy: 1.260 local terms energy: -62.875516 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 10.658 (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: 7 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -106.038776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.038776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.248400 (E_RNA) where: Base-Base interactions energy: -56.916 where: short stacking energy: -31.325 Base-Backbone interact. energy: -0.327 local terms energy: -59.004902 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: 2.063 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -116.723363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.723363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.101686 (E_RNA) where: Base-Base interactions energy: -62.650 where: short stacking energy: -32.572 Base-Backbone interact. energy: -0.691 local terms energy: -59.760761 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -8.993 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 6.378 (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: 6 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -110.854749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.854749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.038193 (E_RNA) where: Base-Base interactions energy: -64.583 where: short stacking energy: -31.151 Base-Backbone interact. energy: -0.439 local terms energy: -59.016701 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -1.546 Dist. restrs. and SS energy: 13.183 (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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -87.917331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.917331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.898244 (E_RNA) where: Base-Base interactions energy: -49.985 where: short stacking energy: -22.329 Base-Backbone interact. energy: 2.144 local terms energy: -56.057608 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 15.981 (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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -235.457599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.457599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.556448 (E_RNA) where: Base-Base interactions energy: -156.082 where: short stacking energy: -67.929 Base-Backbone interact. energy: -1.059 local terms energy: -84.415802 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 6.099 (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: 3 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -223.167841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.167841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.770334 (E_RNA) where: Base-Base interactions energy: -144.969 where: short stacking energy: -69.163 Base-Backbone interact. energy: -0.805 local terms energy: -81.995445 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 4.602 (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: 4 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -185.757829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.757829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.204941 (E_RNA) where: Base-Base interactions energy: -118.737 where: short stacking energy: -52.890 Base-Backbone interact. energy: -0.342 local terms energy: -73.126087 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 6.447 (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: 5 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -135.213052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.213052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.185463 (E_RNA) where: Base-Base interactions energy: -72.281 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.901 local terms energy: -71.003523 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 8.972 (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: 2 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -122.463351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.463351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.141018 (E_RNA) where: Base-Base interactions energy: -65.854 where: short stacking energy: -48.150 Base-Backbone interact. energy: -1.472 local terms energy: -66.815148 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 11.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -102.816065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.816065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.457723 (E_RNA) where: Base-Base interactions energy: -60.140 where: short stacking energy: -26.211 Base-Backbone interact. energy: 0.740 local terms energy: -52.057728 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: 2.215 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -135.966018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.966018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.789999 (E_RNA) where: Base-Base interactions energy: -88.999 where: short stacking energy: -40.179 Base-Backbone interact. energy: 0.060 local terms energy: -54.851083 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 7.824 (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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -94.406320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.406320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.233503 (E_RNA) where: Base-Base interactions energy: -46.890 where: short stacking energy: -19.844 Base-Backbone interact. energy: -1.752 local terms energy: -61.592032 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 15.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -238.873034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.873034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.497682 (E_RNA) where: Base-Base interactions energy: -164.022 where: short stacking energy: -71.534 Base-Backbone interact. energy: -0.637 local terms energy: -82.839536 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -219.755663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.755663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.921132 (E_RNA) where: Base-Base interactions energy: -138.120 where: short stacking energy: -69.763 Base-Backbone interact. energy: -0.802 local terms energy: -87.998735 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 7.165 (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: 4 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -178.323660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.323660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.895100 (E_RNA) where: Base-Base interactions energy: -109.628 where: short stacking energy: -62.781 Base-Backbone interact. energy: -0.250 local terms energy: -76.016625 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 7.571 (S_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: 11 Temperature: 1.092857 Total energy: -131.818937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.818937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.290480 (E_RNA) where: Base-Base interactions energy: -70.906 where: short stacking energy: -44.043 Base-Backbone interact. energy: -0.226 local terms energy: -73.157911 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 12.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -120.391834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.391834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.400339 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -29.651 Base-Backbone interact. energy: -1.431 local terms energy: -67.047908 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -3.632 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 13.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -143.813333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.813333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.747431 (E_RNA) where: Base-Base interactions energy: -93.559 where: short stacking energy: -42.411 Base-Backbone interact. energy: 0.212 local terms energy: -62.401251 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 11.934 (S_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: 1.285714 Total energy: -133.096896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.096896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.725399 (E_RNA) where: Base-Base interactions energy: -79.686 where: short stacking energy: -31.265 Base-Backbone interact. energy: -0.677 local terms energy: -61.362424 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 8.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -80.081023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.081023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.864463 (E_RNA) where: Base-Base interactions energy: -49.296 where: short stacking energy: -36.436 Base-Backbone interact. energy: -1.996 local terms energy: -45.572567 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: 1.201 Dist. restrs. and SS energy: 16.783 (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: 12 Temperature: 0.900000 Total energy: -234.145548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.145548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.204318 (E_RNA) where: Base-Base interactions energy: -155.606 where: short stacking energy: -63.643 Base-Backbone interact. energy: -1.699 local terms energy: -85.899157 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 9.059 (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: 12 Temperature: 0.964286 Total energy: -232.828359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.828359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.161310 (E_RNA) where: Base-Base interactions energy: -152.242 where: short stacking energy: -77.303 Base-Backbone interact. energy: -0.322 local terms energy: -85.597268 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -11.236 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 5.333 (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: 4 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -189.655425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.655425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.274857 (E_RNA) where: Base-Base interactions energy: -113.442 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.471 local terms energy: -83.361747 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: 7.619 (S_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: 12 Temperature: 1.092857 Total energy: -109.716682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.716682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.799268 (E_RNA) where: Base-Base interactions energy: -60.827 where: short stacking energy: -33.453 Base-Backbone interact. energy: -0.475 local terms energy: -55.497212 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -169.355325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.355325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.897814 (E_RNA) where: Base-Base interactions energy: -121.795 where: short stacking energy: -49.780 Base-Backbone interact. energy: -0.887 local terms energy: -54.216360 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -1.329 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 7.542 (S_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: 12 Temperature: 1.221429 Total energy: -105.720480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.720480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.701614 (E_RNA) where: Base-Base interactions energy: -66.532 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.630 local terms energy: -50.539642 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 11.981 (S_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: 1.285714 Total energy: -132.990950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.990950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.803603 (E_RNA) where: Base-Base interactions energy: -81.638 where: short stacking energy: -35.870 Base-Backbone interact. energy: -1.590 local terms energy: -56.575198 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 6.813 (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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -107.146807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.146807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.028490 (E_RNA) where: Base-Base interactions energy: -63.920 where: short stacking energy: -32.761 Base-Backbone interact. energy: 1.024 local terms energy: -52.132069 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -6.476 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 7.882 (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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -240.279928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.279928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.004421 (E_RNA) where: Base-Base interactions energy: -159.892 where: short stacking energy: -64.789 Base-Backbone interact. energy: -0.470 local terms energy: -88.643000 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -237.004635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.004635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.335721 (E_RNA) where: Base-Base interactions energy: -152.288 where: short stacking energy: -67.536 Base-Backbone interact. energy: -0.243 local terms energy: -90.805108 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 6.331 (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: 4 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -175.779343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.779343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.311970 (E_RNA) where: Base-Base interactions energy: -104.367 where: short stacking energy: -57.181 Base-Backbone interact. energy: -0.263 local terms energy: -78.681791 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -192.796495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.796495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.183557 (E_RNA) where: Base-Base interactions energy: -124.820 where: short stacking energy: -51.127 Base-Backbone interact. energy: 0.230 local terms energy: -75.593655 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -10.964 Dist. restrs. and SS energy: 7.387 (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: 2 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -141.836516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.836516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.572581 (E_RNA) where: Base-Base interactions energy: -83.265 where: short stacking energy: -33.616 Base-Backbone interact. energy: -0.684 local terms energy: -70.623208 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 12.736 (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: 7 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -159.357014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.357014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.116991 (E_RNA) where: Base-Base interactions energy: -102.494 where: short stacking energy: -44.136 Base-Backbone interact. energy: 0.130 local terms energy: -61.752767 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 4.760 (S_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: 13 Temperature: 1.285714 Total energy: -110.260089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.260089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.660315 (E_RNA) where: Base-Base interactions energy: -76.550 where: short stacking energy: -33.901 Base-Backbone interact. energy: -0.160 local terms energy: -47.950479 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -1.683 Dist. restrs. and SS energy: 14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -112.357144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.357144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.937079 (E_RNA) where: Base-Base interactions energy: -74.976 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.653 local terms energy: -47.308429 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 10.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -245.032686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.032686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.660148 (E_RNA) where: Base-Base interactions energy: -162.611 where: short stacking energy: -74.667 Base-Backbone interact. energy: 0.116 local terms energy: -90.165650 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -231.200408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.200408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.721811 (E_RNA) where: Base-Base interactions energy: -152.991 where: short stacking energy: -73.869 Base-Backbone interact. energy: -0.359 local terms energy: -85.372300 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -200.076051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.076051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.006844 (E_RNA) where: Base-Base interactions energy: -136.786 where: short stacking energy: -68.262 Base-Backbone interact. energy: -0.204 local terms energy: -77.016877 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 13.931 (S_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: 14 Temperature: 1.092857 Total energy: -187.737581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.737581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.836687 (E_RNA) where: Base-Base interactions energy: -121.489 where: short stacking energy: -56.515 Base-Backbone interact. energy: -1.137 local terms energy: -73.210442 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 8.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -149.293575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.293575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.108578 (E_RNA) where: Base-Base interactions energy: -97.125 where: short stacking energy: -52.848 Base-Backbone interact. energy: 0.404 local terms energy: -65.387347 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 12.815 (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: 14 Temperature: 1.221429 Total energy: -178.844806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.844806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.709845 (E_RNA) where: Base-Base interactions energy: -115.898 where: short stacking energy: -41.958 Base-Backbone interact. energy: -0.453 local terms energy: -70.359185 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 7.865 (S_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: 14 Temperature: 1.285714 Total energy: -126.736250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.736250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.605776 (E_RNA) where: Base-Base interactions energy: -82.904 where: short stacking energy: -36.828 Base-Backbone interact. energy: 0.354 local terms energy: -57.055888 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -1.827 Dist. restrs. and SS energy: 12.870 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -136.553333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.553333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.555225 (E_RNA) where: Base-Base interactions energy: -79.667 where: short stacking energy: -39.893 Base-Backbone interact. energy: -0.217 local terms energy: -68.671372 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 12.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -256.390735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.390735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.424647 (E_RNA) where: Base-Base interactions energy: -174.007 where: short stacking energy: -73.786 Base-Backbone interact. energy: -0.147 local terms energy: -88.271089 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -238.688823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.688823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.888503 (E_RNA) where: Base-Base interactions energy: -164.781 where: short stacking energy: -66.135 Base-Backbone interact. energy: -0.718 local terms energy: -79.389509 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -222.349856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.349856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.533413 (E_RNA) where: Base-Base interactions energy: -159.422 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.248 local terms energy: -76.863412 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 14.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -189.910985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.910985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.964244 (E_RNA) where: Base-Base interactions energy: -118.830 where: short stacking energy: -58.747 Base-Backbone interact. energy: -1.090 local terms energy: -76.044070 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -159.004166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.004166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.407453 (E_RNA) where: Base-Base interactions energy: -95.920 where: short stacking energy: -42.888 Base-Backbone interact. energy: -1.391 local terms energy: -67.096673 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -179.320899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.320899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.921793 (E_RNA) where: Base-Base interactions energy: -111.611 where: short stacking energy: -43.083 Base-Backbone interact. energy: -0.753 local terms energy: -70.557849 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 3.601 (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: 15 Temperature: 1.285714 Total energy: -109.067779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.819513 (E_RNA) where: Base-Base interactions energy: -77.765 where: short stacking energy: -29.427 Base-Backbone interact. energy: 2.457 local terms energy: -42.511393 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: 2.825 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -144.634922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.634922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.710242 (E_RNA) where: Base-Base interactions energy: -94.275 where: short stacking energy: -41.695 Base-Backbone interact. energy: -1.081 local terms energy: -56.354752 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -5.626 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -247.226755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.226755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.135099 (E_RNA) where: Base-Base interactions energy: -167.585 where: short stacking energy: -66.823 Base-Backbone interact. energy: -2.329 local terms energy: -83.221095 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 5.908 (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: 3 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -246.889348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.889348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.592920 (E_RNA) where: Base-Base interactions energy: -176.012 where: short stacking energy: -72.430 Base-Backbone interact. energy: 0.672 local terms energy: -78.253136 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -209.221224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.221224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.386845 (E_RNA) where: Base-Base interactions energy: -139.830 where: short stacking energy: -46.573 Base-Backbone interact. energy: 1.391 local terms energy: -79.948131 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -10.801 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 9.166 (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: 4 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -169.389795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.389795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.425597 (E_RNA) where: Base-Base interactions energy: -108.960 where: short stacking energy: -56.753 Base-Backbone interact. energy: -0.421 local terms energy: -69.044491 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -167.930767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.930767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.493177 (E_RNA) where: Base-Base interactions energy: -104.365 where: short stacking energy: -46.281 Base-Backbone interact. energy: -1.096 local terms energy: -67.032797 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -157.116870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.116870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.487903 (E_RNA) where: Base-Base interactions energy: -90.927 where: short stacking energy: -48.235 Base-Backbone interact. energy: -0.152 local terms energy: -70.409222 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 4.371 (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: 6 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -137.448255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.448255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.565236 (E_RNA) where: Base-Base interactions energy: -82.748 where: short stacking energy: -34.889 Base-Backbone interact. energy: -0.147 local terms energy: -69.669750 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -7.003 Dist. restrs. and SS energy: 15.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -82.571452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.571452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.372727 (E_RNA) where: Base-Base interactions energy: -44.482 where: short stacking energy: -22.332 Base-Backbone interact. energy: 1.001 local terms energy: -45.891503 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 6.801 (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: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -249.747341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.747341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.874737 (E_RNA) where: Base-Base interactions energy: -169.106 where: short stacking energy: -75.207 Base-Backbone interact. energy: -3.285 local terms energy: -82.483578 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -220.966399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.966399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.417015 (E_RNA) where: Base-Base interactions energy: -146.835 where: short stacking energy: -62.413 Base-Backbone interact. energy: 0.623 local terms energy: -84.205218 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 9.451 (S_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: 17 Temperature: 1.028571 Total energy: -237.688180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.688180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.112889 (E_RNA) where: Base-Base interactions energy: -157.103 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.113 local terms energy: -86.896988 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 6.425 (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: 4 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -173.063156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.063156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.385338 (E_RNA) where: Base-Base interactions energy: -107.357 where: short stacking energy: -56.915 Base-Backbone interact. energy: 5.765 local terms energy: -77.793428 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -165.550228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.550228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.545968 (E_RNA) where: Base-Base interactions energy: -112.471 where: short stacking energy: -45.088 Base-Backbone interact. energy: -0.493 local terms energy: -57.582288 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -161.045338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.045338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.728968 (E_RNA) where: Base-Base interactions energy: -102.241 where: short stacking energy: -44.193 Base-Backbone interact. energy: -0.936 local terms energy: -69.552623 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 11.684 (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: 7 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -133.781515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.781515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.264172 (E_RNA) where: Base-Base interactions energy: -75.963 where: short stacking energy: -39.674 Base-Backbone interact. energy: -0.511 local terms energy: -64.790686 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -91.983137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.983137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.134590 (E_RNA) where: Base-Base interactions energy: -50.176 where: short stacking energy: -14.581 Base-Backbone interact. energy: -0.478 local terms energy: -47.481340 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: 5.971 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -248.940134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.940134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.692225 (E_RNA) where: Base-Base interactions energy: -170.697 where: short stacking energy: -68.896 Base-Backbone interact. energy: -1.721 local terms energy: -81.273920 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -10.407 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -231.416346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.416346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.454244 (E_RNA) where: Base-Base interactions energy: -160.252 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.264 local terms energy: -77.937809 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -238.551687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.551687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.194847 (E_RNA) where: Base-Base interactions energy: -169.395 where: short stacking energy: -79.324 Base-Backbone interact. energy: -0.082 local terms energy: -79.717415 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 10.643 (S_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: 18 Temperature: 1.092857 Total energy: -167.904381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.904381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.387189 (E_RNA) where: Base-Base interactions energy: -107.417 where: short stacking energy: -41.861 Base-Backbone interact. energy: 1.133 local terms energy: -70.102764 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -161.894397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.894397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.314294 (E_RNA) where: Base-Base interactions energy: -104.566 where: short stacking energy: -42.467 Base-Backbone interact. energy: -0.633 local terms energy: -71.115876 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 14.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -169.459544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.459544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.853444 (E_RNA) where: Base-Base interactions energy: -112.922 where: short stacking energy: -50.207 Base-Backbone interact. energy: -1.036 local terms energy: -62.895096 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -133.847784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.847784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.470333 (E_RNA) where: Base-Base interactions energy: -79.938 where: short stacking energy: -45.481 Base-Backbone interact. energy: 0.065 local terms energy: -64.597949 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 10.623 (S_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: 18 Temperature: 1.350000 Total energy: -73.422772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.422772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.017084 (E_RNA) where: Base-Base interactions energy: -40.516 where: short stacking energy: -20.476 Base-Backbone interact. energy: -0.582 local terms energy: -45.919798 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -0.865 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 13.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -247.941840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.941840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.972183 (E_RNA) where: Base-Base interactions energy: -164.370 where: short stacking energy: -72.358 Base-Backbone interact. energy: -0.873 local terms energy: -88.728985 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -243.424800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.424800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.429801 (E_RNA) where: Base-Base interactions energy: -163.423 where: short stacking energy: -74.852 Base-Backbone interact. energy: -0.208 local terms energy: -84.798706 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -12.137 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -205.750306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.750306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.303313 (E_RNA) where: Base-Base interactions energy: -143.094 where: short stacking energy: -56.577 Base-Backbone interact. energy: -0.052 local terms energy: -69.157347 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 6.553 (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: 2 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -167.923372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.923372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.899419 (E_RNA) where: Base-Base interactions energy: -103.159 where: short stacking energy: -44.170 Base-Backbone interact. energy: -0.480 local terms energy: -76.260125 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 11.976 (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: 4 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -162.489409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.489409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.947564 (E_RNA) where: Base-Base interactions energy: -99.272 where: short stacking energy: -39.004 Base-Backbone interact. energy: -0.566 local terms energy: -69.109238 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 6.458 (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: 6 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -148.640120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.640120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.529343 (E_RNA) where: Base-Base interactions energy: -93.673 where: short stacking energy: -38.694 Base-Backbone interact. energy: 1.267 local terms energy: -65.123458 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 8.889 (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: 7 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -156.489605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.489605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.488844 (E_RNA) where: Base-Base interactions energy: -104.127 where: short stacking energy: -43.496 Base-Backbone interact. energy: 0.480 local terms energy: -55.842149 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -3.745 tors. eta vs tors. theta energy: -5.676 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: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -87.013224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.013224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.757737 (E_RNA) where: Base-Base interactions energy: -44.810 where: short stacking energy: -34.622 Base-Backbone interact. energy: -1.360 local terms energy: -59.588577 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 18.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -243.772402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.772402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.176295 (E_RNA) where: Base-Base interactions energy: -161.971 where: short stacking energy: -73.287 Base-Backbone interact. energy: -0.468 local terms energy: -87.737014 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -218.885883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.885883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.466976 (E_RNA) where: Base-Base interactions energy: -146.859 where: short stacking energy: -60.155 Base-Backbone interact. energy: -0.583 local terms energy: -78.024546 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 6.581 (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: 8 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -215.157403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.157403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.799172 (E_RNA) where: Base-Base interactions energy: -147.326 where: short stacking energy: -57.804 Base-Backbone interact. energy: 0.288 local terms energy: -73.760869 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 5.642 (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: 2 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -168.051641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.051641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.590219 (E_RNA) where: Base-Base interactions energy: -117.184 where: short stacking energy: -47.902 Base-Backbone interact. energy: -0.447 local terms energy: -57.959299 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -6.452 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 7.539 (S_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: 20 Temperature: 1.157143 Total energy: -166.571141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.571141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.727620 (E_RNA) where: Base-Base interactions energy: -107.394 where: short stacking energy: -53.400 Base-Backbone interact. energy: -0.039 local terms energy: -66.294189 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -187.662176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.662176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.674929 (E_RNA) where: Base-Base interactions energy: -127.834 where: short stacking energy: -57.921 Base-Backbone interact. energy: -0.611 local terms energy: -69.229616 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 10.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -143.286821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.286821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.259174 (E_RNA) where: Base-Base interactions energy: -90.837 where: short stacking energy: -48.051 Base-Backbone interact. energy: -0.392 local terms energy: -57.030758 where: bonds (distance) C4'-P energy: -7.537 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 4.972 (S_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: 20 Temperature: 1.350000 Total energy: -102.781086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.781086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.288893 (E_RNA) where: Base-Base interactions energy: -55.173 where: short stacking energy: -40.909 Base-Backbone interact. energy: 2.570 local terms energy: -59.686086 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -4.108 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 9.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -248.543024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.543024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.064919 (E_RNA) where: Base-Base interactions energy: -167.239 where: short stacking energy: -71.799 Base-Backbone interact. energy: 0.635 local terms energy: -88.460335 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -17.197 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: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -221.773418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.773418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.382583 (E_RNA) where: Base-Base interactions energy: -146.117 where: short stacking energy: -62.906 Base-Backbone interact. energy: -0.579 local terms energy: -81.686800 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: 6.609 (S_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: 1.028571 Total energy: -239.487783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.487783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.239409 (E_RNA) where: Base-Base interactions energy: -160.881 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.563 local terms energy: -85.795516 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 7.752 (S_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: 21 Temperature: 1.092857 Total energy: -205.496703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.496703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.209909 (E_RNA) where: Base-Base interactions energy: -142.541 where: short stacking energy: -59.923 Base-Backbone interact. energy: -0.240 local terms energy: -70.428416 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 7.713 (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: 2 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -155.487826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.487826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.821392 (E_RNA) where: Base-Base interactions energy: -94.126 where: short stacking energy: -43.586 Base-Backbone interact. energy: -0.216 local terms energy: -68.479286 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -168.791138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.791138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.203949 (E_RNA) where: Base-Base interactions energy: -116.567 where: short stacking energy: -60.625 Base-Backbone interact. energy: 0.644 local terms energy: -58.281407 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 5.413 (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: 21 Temperature: 1.285714 Total energy: -174.094656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.094656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.112160 (E_RNA) where: Base-Base interactions energy: -109.676 where: short stacking energy: -52.473 Base-Backbone interact. energy: 0.024 local terms energy: -71.460325 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -98.346121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.346121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.253428 (E_RNA) where: Base-Base interactions energy: -60.921 where: short stacking energy: -26.778 Base-Backbone interact. energy: 0.426 local terms energy: -54.758616 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: 4.503 Dist. restrs. and SS energy: 16.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -245.342183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.342183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.462398 (E_RNA) where: Base-Base interactions energy: -163.176 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.808 local terms energy: -86.477593 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -230.156216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.156216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.554584 (E_RNA) where: Base-Base interactions energy: -162.934 where: short stacking energy: -60.863 Base-Backbone interact. energy: -0.996 local terms energy: -73.625104 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 7.398 (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: 3 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -236.039709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.039709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.469943 (E_RNA) where: Base-Base interactions energy: -162.061 where: short stacking energy: -66.411 Base-Backbone interact. energy: -0.329 local terms energy: -79.080553 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -195.075811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.075811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.075937 (E_RNA) where: Base-Base interactions energy: -127.887 where: short stacking energy: -52.838 Base-Backbone interact. energy: -0.489 local terms energy: -69.699440 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -8.987 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: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -190.986046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.986046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.510743 (E_RNA) where: Base-Base interactions energy: -118.598 where: short stacking energy: -55.439 Base-Backbone interact. energy: -0.152 local terms energy: -76.760169 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 4.525 (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: 22 Temperature: 1.221429 Total energy: -156.810578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.810578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.007973 (E_RNA) where: Base-Base interactions energy: -99.650 where: short stacking energy: -43.679 Base-Backbone interact. energy: -0.487 local terms energy: -61.870824 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -163.765423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.765423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.586605 (E_RNA) where: Base-Base interactions energy: -102.143 where: short stacking energy: -45.276 Base-Backbone interact. energy: -1.195 local terms energy: -69.248635 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 8.821 (S_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: 22 Temperature: 1.350000 Total energy: -79.848821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.848821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.700536 (E_RNA) where: Base-Base interactions energy: -43.005 where: short stacking energy: -20.224 Base-Backbone interact. energy: -0.264 local terms energy: -48.431034 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: 2.692 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 11.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -252.769514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.769514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.924618 (E_RNA) where: Base-Base interactions energy: -170.170 where: short stacking energy: -79.592 Base-Backbone interact. energy: 0.106 local terms energy: -88.860963 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 6.155 (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: 23 Temperature: 0.964286 Total energy: -236.212562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.212562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.862282 (E_RNA) where: Base-Base interactions energy: -170.384 where: short stacking energy: -74.189 Base-Backbone interact. energy: 0.395 local terms energy: -72.873564 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 6.650 (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: 8 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -204.157011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.157011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.421191 (E_RNA) where: Base-Base interactions energy: -135.701 where: short stacking energy: -63.165 Base-Backbone interact. energy: -0.289 local terms energy: -79.430712 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 11.264 (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: 4 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -203.286739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.286739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.888403 (E_RNA) where: Base-Base interactions energy: -130.517 where: short stacking energy: -64.155 Base-Backbone interact. energy: -0.188 local terms energy: -81.183815 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -164.952163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.952163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.061278 (E_RNA) where: Base-Base interactions energy: -105.986 where: short stacking energy: -44.538 Base-Backbone interact. energy: -0.125 local terms energy: -65.950125 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -166.636887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.636887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.799056 (E_RNA) where: Base-Base interactions energy: -111.014 where: short stacking energy: -60.251 Base-Backbone interact. energy: -0.323 local terms energy: -64.462567 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 9.162 (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: 2 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -158.244133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.244133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.108373 (E_RNA) where: Base-Base interactions energy: -104.271 where: short stacking energy: -41.474 Base-Backbone interact. energy: -0.155 local terms energy: -60.682338 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 6.864 (S_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: 23 Temperature: 1.350000 Total energy: -108.159205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.159205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.048206 (E_RNA) where: Base-Base interactions energy: -48.897 where: short stacking energy: -22.499 Base-Backbone interact. energy: -0.962 local terms energy: -71.188745 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 12.889 (S_DIST_RNA) chem. 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: -247.520928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.520928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.957073 (E_RNA) where: Base-Base interactions energy: -167.034 where: short stacking energy: -74.414 Base-Backbone interact. energy: 0.244 local terms energy: -91.167302 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -223.123995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.123995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.176140 (E_RNA) where: Base-Base interactions energy: -159.603 where: short stacking energy: -62.733 Base-Backbone interact. energy: -0.146 local terms energy: -67.427316 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 4.052 (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: 8 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -220.964736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.964736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.298695 (E_RNA) where: Base-Base interactions energy: -148.233 where: short stacking energy: -54.633 Base-Backbone interact. energy: -0.747 local terms energy: -80.318574 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -190.538944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.538944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.669197 (E_RNA) where: Base-Base interactions energy: -124.422 where: short stacking energy: -63.076 Base-Backbone interact. energy: -0.489 local terms energy: -73.758033 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -159.726850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.726850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.649469 (E_RNA) where: Base-Base interactions energy: -101.299 where: short stacking energy: -49.696 Base-Backbone interact. energy: 0.433 local terms energy: -67.784077 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -163.351505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.351505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.333631 (E_RNA) where: Base-Base interactions energy: -103.602 where: short stacking energy: -50.427 Base-Backbone interact. energy: -1.182 local terms energy: -62.548980 where: bonds (distance) C4'-P energy: -10.211 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 3.982 (S_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: 24 Temperature: 1.285714 Total energy: -161.843032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.843032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.391596 (E_RNA) where: Base-Base interactions energy: -107.655 where: short stacking energy: -46.025 Base-Backbone interact. energy: -0.544 local terms energy: -60.192579 where: bonds (distance) C4'-P energy: -3.517 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -119.079747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.079747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.394600 (E_RNA) where: Base-Base interactions energy: -79.093 where: short stacking energy: -35.880 Base-Backbone interact. energy: -0.416 local terms energy: -53.884792 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 14.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -258.605189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.605189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.698114 (E_RNA) where: Base-Base interactions energy: -176.796 where: short stacking energy: -82.673 Base-Backbone interact. energy: -0.342 local terms energy: -91.560232 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 10.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -235.057076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.057076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.615121 (E_RNA) where: Base-Base interactions energy: -161.874 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.463 local terms energy: -81.277410 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 8.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -201.163442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.163442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.755160 (E_RNA) where: Base-Base interactions energy: -130.452 where: short stacking energy: -50.316 Base-Backbone interact. energy: -0.781 local terms energy: -76.521353 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 6.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -204.805976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.805976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.390355 (E_RNA) where: Base-Base interactions energy: -133.221 where: short stacking energy: -66.077 Base-Backbone interact. energy: -0.473 local terms energy: -76.696494 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 5.584 (S_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: 25 Temperature: 1.157143 Total energy: -188.984809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.984809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.305014 (E_RNA) where: Base-Base interactions energy: -124.063 where: short stacking energy: -60.156 Base-Backbone interact. energy: 0.875 local terms energy: -75.117043 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -179.555045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.555045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.307032 (E_RNA) where: Base-Base interactions energy: -112.317 where: short stacking energy: -44.444 Base-Backbone interact. energy: -0.137 local terms energy: -73.853285 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 6.752 (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: 6 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -153.485583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.485583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.777155 (E_RNA) where: Base-Base interactions energy: -96.598 where: short stacking energy: -40.006 Base-Backbone interact. energy: -1.292 local terms energy: -66.886445 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 11.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -132.476495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.476495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.371285 (E_RNA) where: Base-Base interactions energy: -80.182 where: short stacking energy: -33.643 Base-Backbone interact. energy: -0.569 local terms energy: -71.620795 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 19.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -251.518239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.518239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.089693 (E_RNA) where: Base-Base interactions energy: -168.303 where: short stacking energy: -72.916 Base-Backbone interact. energy: 0.640 local terms energy: -89.427052 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -240.629352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.629352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.180303 (E_RNA) where: Base-Base interactions energy: -173.692 where: short stacking energy: -81.606 Base-Backbone interact. energy: -0.128 local terms energy: -75.360123 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 8.551 (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: 8 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -201.466947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.466947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.096176 (E_RNA) where: Base-Base interactions energy: -135.904 where: short stacking energy: -61.300 Base-Backbone interact. energy: 0.009 local terms energy: -79.201970 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -11.262 Dist. restrs. and SS energy: 13.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -213.276343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.276343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.073927 (E_RNA) where: Base-Base interactions energy: -142.397 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.579 local terms energy: -75.098162 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -191.616988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.616988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.573643 (E_RNA) where: Base-Base interactions energy: -126.380 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.328 local terms energy: -71.864740 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -208.044787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.044787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.890663 (E_RNA) where: Base-Base interactions energy: -140.203 where: short stacking energy: -67.046 Base-Backbone interact. energy: -0.216 local terms energy: -72.471646 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -159.859573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.859573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.128378 (E_RNA) where: Base-Base interactions energy: -117.352 where: short stacking energy: -61.473 Base-Backbone interact. energy: -0.219 local terms energy: -57.557640 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 15.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -119.522832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.522832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.513975 (E_RNA) where: Base-Base interactions energy: -84.089 where: short stacking energy: -37.690 Base-Backbone interact. energy: -0.985 local terms energy: -46.439609 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -0.452 tors. eta vs tors. theta energy: 0.892 Dist. restrs. and SS energy: 11.991 (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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -252.711580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.711580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.064941 (E_RNA) where: Base-Base interactions energy: -169.669 where: short stacking energy: -78.387 Base-Backbone interact. energy: 4.653 local terms energy: -95.049707 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -235.860154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.860154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.363964 (E_RNA) where: Base-Base interactions energy: -162.344 where: short stacking energy: -77.017 Base-Backbone interact. energy: -0.221 local terms energy: -84.799063 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 11.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -224.604502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.604502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.863887 (E_RNA) where: Base-Base interactions energy: -155.039 where: short stacking energy: -77.700 Base-Backbone interact. energy: -0.250 local terms energy: -82.575014 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 13.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -211.647999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.647999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.572271 (E_RNA) where: Base-Base interactions energy: -127.129 where: short stacking energy: -63.168 Base-Backbone interact. energy: -0.155 local terms energy: -89.288248 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -181.859810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.859810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.906477 (E_RNA) where: Base-Base interactions energy: -115.248 where: short stacking energy: -57.626 Base-Backbone interact. energy: -0.324 local terms energy: -76.334721 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 10.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -188.611233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.611233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.752734 (E_RNA) where: Base-Base interactions energy: -133.926 where: short stacking energy: -59.972 Base-Backbone interact. energy: 0.290 local terms energy: -61.116044 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 6.142 (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: 6 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -181.105180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.105180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.755354 (E_RNA) where: Base-Base interactions energy: -120.396 where: short stacking energy: -60.303 Base-Backbone interact. energy: -0.253 local terms energy: -66.106354 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 5.650 (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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -125.427612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.427612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.220018 (E_RNA) where: Base-Base interactions energy: -70.534 where: short stacking energy: -37.265 Base-Backbone interact. energy: 3.429 local terms energy: -64.114324 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 5.792 (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: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -233.297322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.297322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.731891 (E_RNA) where: Base-Base interactions energy: -152.461 where: short stacking energy: -67.672 Base-Backbone interact. energy: 0.220 local terms energy: -89.490886 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -15.395 Dist. restrs. and SS energy: 8.435 (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: 1 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -241.518957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.518957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.203321 (E_RNA) where: Base-Base interactions energy: -163.779 where: short stacking energy: -69.658 Base-Backbone interact. energy: -0.591 local terms energy: -83.832880 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -217.416691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.416691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.309634 (E_RNA) where: Base-Base interactions energy: -130.446 where: short stacking energy: -62.084 Base-Backbone interact. energy: -0.313 local terms energy: -91.550918 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -228.746076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.746076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.271406 (E_RNA) where: Base-Base interactions energy: -159.554 where: short stacking energy: -65.509 Base-Backbone interact. energy: -0.532 local terms energy: -76.185787 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -191.293346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.293346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.154781 (E_RNA) where: Base-Base interactions energy: -140.113 where: short stacking energy: -60.106 Base-Backbone interact. energy: -1.123 local terms energy: -58.918265 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -176.230645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.230645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.634227 (E_RNA) where: Base-Base interactions energy: -117.522 where: short stacking energy: -66.653 Base-Backbone interact. energy: -0.327 local terms energy: -67.785528 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 9.404 (S_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: 28 Temperature: 1.285714 Total energy: -142.449108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.449108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.070780 (E_RNA) where: Base-Base interactions energy: -92.116 where: short stacking energy: -44.000 Base-Backbone interact. energy: 0.457 local terms energy: -61.411694 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 10.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -196.292626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.292626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.142067 (E_RNA) where: Base-Base interactions energy: -134.215 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.432 local terms energy: -67.495881 where: bonds (distance) C4'-P energy: -8.127 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 5.849 (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: 29 Temperature: 0.900000 Total energy: -234.895718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.895718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.724297 (E_RNA) where: Base-Base interactions energy: -153.935 where: short stacking energy: -64.404 Base-Backbone interact. energy: -0.003 local terms energy: -87.786298 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 6.829 (S_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: 0.964286 Total energy: -250.623990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.623990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.941924 (E_RNA) where: Base-Base interactions energy: -167.133 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.646 local terms energy: -89.162560 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 6.318 (S_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: 1.028571 Total energy: -211.792766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.792766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.225415 (E_RNA) where: Base-Base interactions energy: -135.353 where: short stacking energy: -63.114 Base-Backbone interact. energy: 0.468 local terms energy: -80.340396 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 3.433 (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: 4 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -211.268301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.268301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.043330 (E_RNA) where: Base-Base interactions energy: -143.269 where: short stacking energy: -56.780 Base-Backbone interact. energy: -0.139 local terms energy: -75.635533 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -212.623327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.623327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.307741 (E_RNA) where: Base-Base interactions energy: -142.336 where: short stacking energy: -60.013 Base-Backbone interact. energy: -0.280 local terms energy: -75.691831 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 5.684 (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: 2 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -166.938271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.938271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.694128 (E_RNA) where: Base-Base interactions energy: -115.824 where: short stacking energy: -46.622 Base-Backbone interact. energy: -1.101 local terms energy: -56.768595 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -3.014 Dist. restrs. and SS energy: 6.756 (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: 5 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -147.088236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.088236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.860487 (E_RNA) where: Base-Base interactions energy: -100.528 where: short stacking energy: -45.687 Base-Backbone interact. energy: 0.314 local terms energy: -56.646554 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -165.933652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.933652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.334425 (E_RNA) where: Base-Base interactions energy: -122.128 where: short stacking energy: -52.134 Base-Backbone interact. energy: 1.797 local terms energy: -50.003668 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -254.966652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.966652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.408944 (E_RNA) where: Base-Base interactions energy: -169.117 where: short stacking energy: -75.651 Base-Backbone interact. energy: -0.292 local terms energy: -92.000030 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -237.301404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.301404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.366960 (E_RNA) where: Base-Base interactions energy: -166.889 where: short stacking energy: -61.853 Base-Backbone interact. energy: 0.836 local terms energy: -78.314410 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -11.219 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -214.499783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.499783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.188534 (E_RNA) where: Base-Base interactions energy: -145.056 where: short stacking energy: -65.319 Base-Backbone interact. energy: -0.305 local terms energy: -76.827291 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: 7.689 (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: 7 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -191.443078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.443078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.160322 (E_RNA) where: Base-Base interactions energy: -121.059 where: short stacking energy: -59.951 Base-Backbone interact. energy: -0.259 local terms energy: -76.842686 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -229.312770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.312770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.783813 (E_RNA) where: Base-Base interactions energy: -160.559 where: short stacking energy: -71.556 Base-Backbone interact. energy: -0.945 local terms energy: -78.280091 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 10.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -179.911002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.911002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.481181 (E_RNA) where: Base-Base interactions energy: -115.093 where: short stacking energy: -55.719 Base-Backbone interact. energy: -0.598 local terms energy: -72.789676 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -166.417396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.417396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.408418 (E_RNA) where: Base-Base interactions energy: -117.140 where: short stacking energy: -36.941 Base-Backbone interact. energy: -0.982 local terms energy: -61.286420 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -167.869690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.869690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.036396 (E_RNA) where: Base-Base interactions energy: -114.165 where: short stacking energy: -49.047 Base-Backbone interact. energy: 1.091 local terms energy: -62.962982 where: bonds (distance) C4'-P energy: -9.954 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -251.809724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.809724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.260564 (E_RNA) where: Base-Base interactions energy: -164.608 where: short stacking energy: -81.119 Base-Backbone interact. energy: -0.972 local terms energy: -92.680610 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -235.942962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.942962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.107845 (E_RNA) where: Base-Base interactions energy: -165.376 where: short stacking energy: -69.129 Base-Backbone interact. energy: -0.857 local terms energy: -81.875268 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 12.165 (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: 4 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -216.483898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.483898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.558032 (E_RNA) where: Base-Base interactions energy: -145.561 where: short stacking energy: -64.069 Base-Backbone interact. energy: -0.052 local terms energy: -76.944191 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 6.074 (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: 8 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -250.480501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.480501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.897443 (E_RNA) where: Base-Base interactions energy: -173.898 where: short stacking energy: -73.846 Base-Backbone interact. energy: 0.750 local terms energy: -83.749458 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -190.973909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.973909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.080329 (E_RNA) where: Base-Base interactions energy: -123.390 where: short stacking energy: -57.913 Base-Backbone interact. energy: -0.163 local terms energy: -71.527804 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -196.484220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.484220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.109627 (E_RNA) where: Base-Base interactions energy: -133.889 where: short stacking energy: -64.518 Base-Backbone interact. energy: -0.982 local terms energy: -66.238165 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -11.118 Dist. restrs. and SS energy: 4.625 (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: 2 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -191.554369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.554369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.050294 (E_RNA) where: Base-Base interactions energy: -123.490 where: short stacking energy: -49.226 Base-Backbone interact. energy: -0.622 local terms energy: -74.937576 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 7.496 (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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -146.039429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.039429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.117548 (E_RNA) where: Base-Base interactions energy: -97.140 where: short stacking energy: -32.256 Base-Backbone interact. energy: -1.172 local terms energy: -53.805638 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 6.078 (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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -246.713342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.713342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.647689 (E_RNA) where: Base-Base interactions energy: -164.791 where: short stacking energy: -76.880 Base-Backbone interact. energy: 0.184 local terms energy: -92.041083 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 9.934 (S_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: 32 Temperature: 0.964286 Total energy: -243.154285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.154285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.809213 (E_RNA) where: Base-Base interactions energy: -168.959 where: short stacking energy: -76.207 Base-Backbone interact. energy: 0.447 local terms energy: -80.297573 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -244.182331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.182331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.972933 (E_RNA) where: Base-Base interactions energy: -165.280 where: short stacking energy: -68.490 Base-Backbone interact. energy: -1.603 local terms energy: -82.090571 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 4.791 (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: 4 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -210.357660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.357660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.891817 (E_RNA) where: Base-Base interactions energy: -137.806 where: short stacking energy: -64.754 Base-Backbone interact. energy: -0.227 local terms energy: -76.858918 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 4.534 (S_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: 32 Temperature: 1.157143 Total energy: -240.207839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.207839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.847703 (E_RNA) where: Base-Base interactions energy: -164.030 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.464 local terms energy: -79.353598 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -211.059902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.059902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.664518 (E_RNA) where: Base-Base interactions energy: -140.632 where: short stacking energy: -57.353 Base-Backbone interact. energy: 0.972 local terms energy: -77.004901 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -146.034631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.034631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.965701 (E_RNA) where: Base-Base interactions energy: -97.890 where: short stacking energy: -39.422 Base-Backbone interact. energy: 0.410 local terms energy: -60.485344 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 11.931 (S_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: 32 Temperature: 1.350000 Total energy: -179.231386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.231386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.291883 (E_RNA) where: Base-Base interactions energy: -118.733 where: short stacking energy: -51.963 Base-Backbone interact. energy: 2.256 local terms energy: -65.814131 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: 3.060 (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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -239.483351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.483351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.506455 (E_RNA) where: Base-Base interactions energy: -164.733 where: short stacking energy: -73.147 Base-Backbone interact. energy: -0.955 local terms energy: -84.819172 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 11.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -242.456669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.456669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.997733 (E_RNA) where: Base-Base interactions energy: -160.641 where: short stacking energy: -72.780 Base-Backbone interact. energy: -0.276 local terms energy: -87.080518 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 5.541 (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: 8 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -237.059505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.059505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.171050 (E_RNA) where: Base-Base interactions energy: -162.608 where: short stacking energy: -67.778 Base-Backbone interact. energy: -0.852 local terms energy: -78.710379 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -256.078502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.078502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.769138 (E_RNA) where: Base-Base interactions energy: -175.818 where: short stacking energy: -70.235 Base-Backbone interact. energy: -0.395 local terms energy: -83.556506 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 3.691 (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: 4 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -194.236032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.236032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.130104 (E_RNA) where: Base-Base interactions energy: -131.956 where: short stacking energy: -61.133 Base-Backbone interact. energy: -0.147 local terms energy: -75.027562 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 12.894 (S_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: 33 Temperature: 1.221429 Total energy: -181.861411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.861411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.885477 (E_RNA) where: Base-Base interactions energy: -113.313 where: short stacking energy: -50.730 Base-Backbone interact. energy: 0.100 local terms energy: -77.672368 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -182.846060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.846060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.789511 (E_RNA) where: Base-Base interactions energy: -115.041 where: short stacking energy: -48.913 Base-Backbone interact. energy: -0.246 local terms energy: -75.502866 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 7.943 (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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -166.444053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.444053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.019952 (E_RNA) where: Base-Base interactions energy: -111.789 where: short stacking energy: -49.450 Base-Backbone interact. energy: -0.573 local terms energy: -56.658049 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -2.454 tors. eta vs tors. theta energy: -11.164 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -249.686603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.686603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.871328 (E_RNA) where: Base-Base interactions energy: -168.697 where: short stacking energy: -68.786 Base-Backbone interact. energy: -0.218 local terms energy: -86.955610 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -246.227228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.227228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.002920 (E_RNA) where: Base-Base interactions energy: -165.589 where: short stacking energy: -74.029 Base-Backbone interact. energy: -0.170 local terms energy: -85.244525 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 4.776 (S_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: 34 Temperature: 1.028571 Total energy: -256.069026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.069026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.471356 (E_RNA) where: Base-Base interactions energy: -174.637 where: short stacking energy: -71.798 Base-Backbone interact. energy: -1.695 local terms energy: -85.139523 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -247.808373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.808373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.348970 (E_RNA) where: Base-Base interactions energy: -167.907 where: short stacking energy: -67.198 Base-Backbone interact. energy: -0.537 local terms energy: -82.904753 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 3.541 (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: 4 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -209.275654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.275654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.123114 (E_RNA) where: Base-Base interactions energy: -151.095 where: short stacking energy: -64.583 Base-Backbone interact. energy: -1.290 local terms energy: -62.738378 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 5.847 (S_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: 34 Temperature: 1.221429 Total energy: -177.474462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.474462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.025538 (E_RNA) where: Base-Base interactions energy: -110.500 where: short stacking energy: -43.773 Base-Backbone interact. energy: -0.972 local terms energy: -72.553396 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 6.551 (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: 34 Temperature: 1.285714 Total energy: -184.721231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.721231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.362649 (E_RNA) where: Base-Base interactions energy: -116.357 where: short stacking energy: -46.660 Base-Backbone interact. energy: -0.981 local terms energy: -71.024641 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -9.177 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -170.118023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.118023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.206775 (E_RNA) where: Base-Base interactions energy: -113.908 where: short stacking energy: -53.607 Base-Backbone interact. energy: -0.222 local terms energy: -63.076883 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -246.100382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.100382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.055137 (E_RNA) where: Base-Base interactions energy: -173.441 where: short stacking energy: -69.803 Base-Backbone interact. energy: -0.381 local terms energy: -79.233208 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 6.955 (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: 6 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -255.419634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.419634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.143711 (E_RNA) where: Base-Base interactions energy: -171.670 where: short stacking energy: -67.901 Base-Backbone interact. energy: -0.956 local terms energy: -88.517437 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 5.724 (S_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: 35 Temperature: 1.028571 Total energy: -233.973884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.973884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.026994 (E_RNA) where: Base-Base interactions energy: -156.963 where: short stacking energy: -71.557 Base-Backbone interact. energy: -1.103 local terms energy: -81.960422 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -265.285018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.285018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.014642 (E_RNA) where: Base-Base interactions energy: -183.759 where: short stacking energy: -80.188 Base-Backbone interact. energy: 0.439 local terms energy: -88.693933 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 6.730 (S_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: 35 Temperature: 1.157143 Total energy: -211.139675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.139675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.783378 (E_RNA) where: Base-Base interactions energy: -150.367 where: short stacking energy: -66.622 Base-Backbone interact. energy: 1.315 local terms energy: -69.731037 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -9.919 Dist. restrs. and SS energy: 7.644 (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: 35 Temperature: 1.221429 Total energy: -208.435883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.435883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.606208 (E_RNA) where: Base-Base interactions energy: -136.489 where: short stacking energy: -62.769 Base-Backbone interact. energy: -0.722 local terms energy: -75.394941 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -186.247721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.247721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.538693 (E_RNA) where: Base-Base interactions energy: -122.945 where: short stacking energy: -57.129 Base-Backbone interact. energy: -0.231 local terms energy: -67.362967 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -187.027670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.027670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.358874 (E_RNA) where: Base-Base interactions energy: -124.375 where: short stacking energy: -56.379 Base-Backbone interact. energy: 1.034 local terms energy: -70.017423 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 6.331 (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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -236.812004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.812004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.890542 (E_RNA) where: Base-Base interactions energy: -169.637 where: short stacking energy: -63.070 Base-Backbone interact. energy: -0.016 local terms energy: -72.237740 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 5.079 (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: 6 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -262.714396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.714396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.270566 (E_RNA) where: Base-Base interactions energy: -176.832 where: short stacking energy: -73.087 Base-Backbone interact. energy: -0.720 local terms energy: -89.719220 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 4.556 (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: 8 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -279.621217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.621217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.280391 (E_RNA) where: Base-Base interactions energy: -205.837 where: short stacking energy: -87.624 Base-Backbone interact. energy: -0.272 local terms energy: -82.171156 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -216.331986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.331986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.923506 (E_RNA) where: Base-Base interactions energy: -137.700 where: short stacking energy: -47.915 Base-Backbone interact. energy: 0.211 local terms energy: -82.434890 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 3.592 (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: 36 Temperature: 1.157143 Total energy: -205.757270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.757270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.284687 (E_RNA) where: Base-Base interactions energy: -127.731 where: short stacking energy: -47.416 Base-Backbone interact. energy: -0.388 local terms energy: -80.165908 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -13.214 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: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -202.574471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.574471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.755197 (E_RNA) where: Base-Base interactions energy: -127.922 where: short stacking energy: -57.461 Base-Backbone interact. energy: -0.074 local terms energy: -78.759018 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -198.400536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.400536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.579559 (E_RNA) where: Base-Base interactions energy: -123.816 where: short stacking energy: -58.775 Base-Backbone interact. energy: -0.690 local terms energy: -79.073811 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -164.742903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.742903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.422825 (E_RNA) where: Base-Base interactions energy: -104.962 where: short stacking energy: -45.021 Base-Backbone interact. energy: 1.869 local terms energy: -67.330298 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 5.680 (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: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -259.839389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.839389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.595322 (E_RNA) where: Base-Base interactions energy: -175.067 where: short stacking energy: -77.601 Base-Backbone interact. energy: 0.246 local terms energy: -90.774442 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -288.851893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.851893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.207124 (E_RNA) where: Base-Base interactions energy: -204.778 where: short stacking energy: -87.682 Base-Backbone interact. energy: -1.009 local terms energy: -89.420063 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 6.355 (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: 6 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -262.402075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.402075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.292080 (E_RNA) where: Base-Base interactions energy: -177.768 where: short stacking energy: -87.363 Base-Backbone interact. energy: -0.758 local terms energy: -89.766125 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 5.890 (S_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: 37 Temperature: 1.092857 Total energy: -229.100416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.100416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.613801 (E_RNA) where: Base-Base interactions energy: -157.215 where: short stacking energy: -73.229 Base-Backbone interact. energy: 0.316 local terms energy: -77.715084 where: bonds (distance) C4'-P energy: -9.501 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -202.684792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.684792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.201783 (E_RNA) where: Base-Base interactions energy: -137.020 where: short stacking energy: -62.573 Base-Backbone interact. energy: 0.892 local terms energy: -74.074113 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -203.333032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.333032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.846496 (E_RNA) where: Base-Base interactions energy: -134.286 where: short stacking energy: -69.262 Base-Backbone interact. energy: -0.095 local terms energy: -74.465584 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -174.641622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.641622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.067820 (E_RNA) where: Base-Base interactions energy: -126.952 where: short stacking energy: -56.618 Base-Backbone interact. energy: 0.107 local terms energy: -54.223639 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -9.518 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 6.426 (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: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -155.084870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.084870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.647419 (E_RNA) where: Base-Base interactions energy: -100.984 where: short stacking energy: -44.450 Base-Backbone interact. energy: -0.247 local terms energy: -63.415999 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 9.563 (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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -295.888639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.888639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.051051 (E_RNA) where: Base-Base interactions energy: -210.042 where: short stacking energy: -92.419 Base-Backbone interact. energy: -2.095 local terms energy: -90.913922 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -249.920321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.920321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.817892 (E_RNA) where: Base-Base interactions energy: -167.574 where: short stacking energy: -72.478 Base-Backbone interact. energy: -0.312 local terms energy: -86.932028 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 4.898 (S_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: 38 Temperature: 1.028571 Total energy: -252.041887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.041887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.162995 (E_RNA) where: Base-Base interactions energy: -177.460 where: short stacking energy: -78.842 Base-Backbone interact. energy: 0.785 local terms energy: -79.487769 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -21.241 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: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -214.956880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.956880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.439669 (E_RNA) where: Base-Base interactions energy: -145.486 where: short stacking energy: -62.858 Base-Backbone interact. energy: 0.540 local terms energy: -76.494181 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -220.124120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.124120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.947046 (E_RNA) where: Base-Base interactions energy: -147.600 where: short stacking energy: -65.880 Base-Backbone interact. energy: -0.635 local terms energy: -78.711517 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -202.900267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.900267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.845088 (E_RNA) where: Base-Base interactions energy: -131.057 where: short stacking energy: -65.142 Base-Backbone interact. energy: -0.098 local terms energy: -77.690800 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -168.215796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.215796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.196876 (E_RNA) where: Base-Base interactions energy: -125.131 where: short stacking energy: -48.887 Base-Backbone interact. energy: -0.330 local terms energy: -55.736524 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -10.192 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 12.981 (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: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -151.101362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.101362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.574872 (E_RNA) where: Base-Base interactions energy: -107.173 where: short stacking energy: -45.355 Base-Backbone interact. energy: 1.575 local terms energy: -51.977173 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -290.551076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.551076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.140032 (E_RNA) where: Base-Base interactions energy: -211.606 where: short stacking energy: -88.832 Base-Backbone interact. energy: -0.560 local terms energy: -86.973649 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 8.589 (S_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: 39 Temperature: 0.964286 Total energy: -271.335577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.335577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.177622 (E_RNA) where: Base-Base interactions energy: -182.123 where: short stacking energy: -80.937 Base-Backbone interact. energy: -1.612 local terms energy: -91.443354 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 3.842 (S_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: 1.028571 Total energy: -237.078062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.078062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.723205 (E_RNA) where: Base-Base interactions energy: -159.654 where: short stacking energy: -67.401 Base-Backbone interact. energy: -0.171 local terms energy: -83.898029 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 6.645 (S_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: 39 Temperature: 1.092857 Total energy: -216.502485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.502485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.582613 (E_RNA) where: Base-Base interactions energy: -145.985 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.762 local terms energy: -74.835544 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -200.363986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.363986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.369077 (E_RNA) where: Base-Base interactions energy: -135.491 where: short stacking energy: -59.833 Base-Backbone interact. energy: -1.333 local terms energy: -70.545052 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -180.422810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.422810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.998360 (E_RNA) where: Base-Base interactions energy: -112.111 where: short stacking energy: -52.769 Base-Backbone interact. energy: -0.872 local terms energy: -75.015399 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 7.576 (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: 7 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -189.550900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.550900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.316778 (E_RNA) where: Base-Base interactions energy: -115.905 where: short stacking energy: -55.316 Base-Backbone interact. energy: -0.154 local terms energy: -81.257901 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 7.766 (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: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -174.488741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.488741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.224604 (E_RNA) where: Base-Base interactions energy: -123.096 where: short stacking energy: -42.327 Base-Backbone interact. energy: -1.610 local terms energy: -55.518406 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -9.654 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 5.736 (S_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: 40 Temperature: 0.900000 Total energy: -274.431190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.431190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.933634 (E_RNA) where: Base-Base interactions energy: -183.158 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.775 local terms energy: -96.001134 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -294.685286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.685286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.389716 (E_RNA) where: Base-Base interactions energy: -207.394 where: short stacking energy: -88.209 Base-Backbone interact. energy: -1.105 local terms energy: -93.890919 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -235.190410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.190410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.486565 (E_RNA) where: Base-Base interactions energy: -152.072 where: short stacking energy: -62.385 Base-Backbone interact. energy: -0.375 local terms energy: -88.039430 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -241.382791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.382791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.176644 (E_RNA) where: Base-Base interactions energy: -173.081 where: short stacking energy: -76.882 Base-Backbone interact. energy: -0.061 local terms energy: -80.034422 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -11.267 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 11.794 (S_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: 40 Temperature: 1.157143 Total energy: -188.260195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.260195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.551486 (E_RNA) where: Base-Base interactions energy: -126.491 where: short stacking energy: -59.181 Base-Backbone interact. energy: 0.071 local terms energy: -69.130593 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 7.291 (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: 1 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -192.957764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.957764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.547306 (E_RNA) where: Base-Base interactions energy: -132.925 where: short stacking energy: -54.384 Base-Backbone interact. energy: -1.269 local terms energy: -65.353393 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -169.373341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.373341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.171690 (E_RNA) where: Base-Base interactions energy: -126.308 where: short stacking energy: -51.334 Base-Backbone interact. energy: -0.468 local terms energy: -50.395355 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 7.798 (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: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -178.438707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.438707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.037460 (E_RNA) where: Base-Base interactions energy: -115.387 where: short stacking energy: -52.670 Base-Backbone interact. energy: -0.615 local terms energy: -68.035252 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 5.599 (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: 41 Temperature: 0.900000 Total energy: -282.351786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.351786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.626496 (E_RNA) where: Base-Base interactions energy: -192.670 where: short stacking energy: -76.832 Base-Backbone interact. energy: -1.001 local terms energy: -92.955858 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -20.889 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -285.837953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.837953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.118604 (E_RNA) where: Base-Base interactions energy: -207.021 where: short stacking energy: -87.875 Base-Backbone interact. energy: 0.777 local terms energy: -87.874039 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 8.281 (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: 2 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -215.448416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.448416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.717095 (E_RNA) where: Base-Base interactions energy: -141.283 where: short stacking energy: -59.942 Base-Backbone interact. energy: -0.486 local terms energy: -77.948522 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 4.269 (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: 3 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -254.295965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.295965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.523236 (E_RNA) where: Base-Base interactions energy: -188.194 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.435 local terms energy: -73.894742 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -176.566555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.566555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.712817 (E_RNA) where: Base-Base interactions energy: -110.835 where: short stacking energy: -53.439 Base-Backbone interact. energy: -0.472 local terms energy: -71.405908 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -170.793016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.793016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.111718 (E_RNA) where: Base-Base interactions energy: -114.867 where: short stacking energy: -50.004 Base-Backbone interact. energy: -0.205 local terms energy: -64.040475 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 8.319 (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: 5 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -178.493309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.493309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.830570 (E_RNA) where: Base-Base interactions energy: -123.256 where: short stacking energy: -51.943 Base-Backbone interact. energy: 1.260 local terms energy: -66.834526 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 10.337 (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: 41 Temperature: 1.350000 Total energy: -178.253081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.253081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.996863 (E_RNA) where: Base-Base interactions energy: -126.470 where: short stacking energy: -65.264 Base-Backbone interact. energy: -1.376 local terms energy: -61.150445 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -4.111 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 10.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -287.742718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.742718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.711974 (E_RNA) where: Base-Base interactions energy: -196.617 where: short stacking energy: -87.896 Base-Backbone interact. energy: -0.841 local terms energy: -94.254510 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -282.321236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.321236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.204266 (E_RNA) where: Base-Base interactions energy: -200.989 where: short stacking energy: -81.454 Base-Backbone interact. energy: -0.456 local terms energy: -88.759000 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -241.001785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.001785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.964435 (E_RNA) where: Base-Base interactions energy: -169.123 where: short stacking energy: -67.776 Base-Backbone interact. energy: 0.066 local terms energy: -79.907366 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 7.963 (S_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: 42 Temperature: 1.092857 Total energy: -206.886407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.886407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.418710 (E_RNA) where: Base-Base interactions energy: -143.854 where: short stacking energy: -60.043 Base-Backbone interact. energy: 0.159 local terms energy: -68.723957 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 5.532 (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: 1 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -180.617710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.617710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.149846 (E_RNA) where: Base-Base interactions energy: -124.204 where: short stacking energy: -53.031 Base-Backbone interact. energy: -0.650 local terms energy: -65.296385 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 9.532 (S_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: 42 Temperature: 1.221429 Total energy: -191.725622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.725622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.124488 (E_RNA) where: Base-Base interactions energy: -124.995 where: short stacking energy: -56.924 Base-Backbone interact. energy: -0.934 local terms energy: -70.195799 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -180.544996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.544996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.403459 (E_RNA) where: Base-Base interactions energy: -112.330 where: short stacking energy: -52.285 Base-Backbone interact. energy: -0.469 local terms energy: -73.603926 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 5.858 (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: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -168.066517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.066517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.689005 (E_RNA) where: Base-Base interactions energy: -104.982 where: short stacking energy: -43.584 Base-Backbone interact. energy: -0.558 local terms energy: -67.149559 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -286.895349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.895349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.269331 (E_RNA) where: Base-Base interactions energy: -201.355 where: short stacking energy: -85.958 Base-Backbone interact. energy: -0.657 local terms energy: -88.258116 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -285.194814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.194814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.825881 (E_RNA) where: Base-Base interactions energy: -194.673 where: short stacking energy: -87.892 Base-Backbone interact. energy: -0.837 local terms energy: -95.315526 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 5.631 (S_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: 43 Temperature: 1.028571 Total energy: -229.998776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.998776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.177712 (E_RNA) where: Base-Base interactions energy: -164.492 where: short stacking energy: -64.078 Base-Backbone interact. energy: -0.338 local terms energy: -75.347313 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 10.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -223.594934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.594934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.922954 (E_RNA) where: Base-Base interactions energy: -152.461 where: short stacking energy: -62.988 Base-Backbone interact. energy: -0.449 local terms energy: -76.012940 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -9.715 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -163.513738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.513738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.886226 (E_RNA) where: Base-Base interactions energy: -111.377 where: short stacking energy: -51.568 Base-Backbone interact. energy: 1.304 local terms energy: -63.813373 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -179.660328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.660328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.595789 (E_RNA) where: Base-Base interactions energy: -117.993 where: short stacking energy: -58.091 Base-Backbone interact. energy: -1.078 local terms energy: -68.524577 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 7.935 (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: 4 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -186.912115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.912115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.495595 (E_RNA) where: Base-Base interactions energy: -117.133 where: short stacking energy: -45.635 Base-Backbone interact. energy: -1.479 local terms energy: -73.884394 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -160.103102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.103102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.415173 (E_RNA) where: Base-Base interactions energy: -105.636 where: short stacking energy: -42.877 Base-Backbone interact. energy: -0.104 local terms energy: -65.674937 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -285.081677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.081677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.877408 (E_RNA) where: Base-Base interactions energy: -198.156 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.550 local terms energy: -91.171752 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -286.639464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.639464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.587382 (E_RNA) where: Base-Base interactions energy: -199.473 where: short stacking energy: -87.113 Base-Backbone interact. energy: -0.341 local terms energy: -92.773880 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -23.118 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: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -241.448415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.448415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.832655 (E_RNA) where: Base-Base interactions energy: -167.010 where: short stacking energy: -69.941 Base-Backbone interact. energy: -0.541 local terms energy: -78.281504 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 4.384 (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: 3 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -241.540882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.540882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.512786 (E_RNA) where: Base-Base interactions energy: -165.450 where: short stacking energy: -60.360 Base-Backbone interact. energy: -0.198 local terms energy: -84.865387 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 8.972 (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: 7 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -190.966660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.966660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.280295 (E_RNA) where: Base-Base interactions energy: -132.763 where: short stacking energy: -56.419 Base-Backbone interact. energy: 0.732 local terms energy: -66.249191 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -188.738046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.738046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.317089 (E_RNA) where: Base-Base interactions energy: -122.934 where: short stacking energy: -61.610 Base-Backbone interact. energy: -0.255 local terms energy: -71.128675 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -180.373651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.373651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.430579 (E_RNA) where: Base-Base interactions energy: -119.614 where: short stacking energy: -58.879 Base-Backbone interact. energy: -0.612 local terms energy: -66.204549 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -176.028131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.028131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.428814 (E_RNA) where: Base-Base interactions energy: -124.620 where: short stacking energy: -56.590 Base-Backbone interact. energy: -0.579 local terms energy: -61.229553 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -9.985 Dist. restrs. and SS energy: 10.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -294.895106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.895106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.348574 (E_RNA) where: Base-Base interactions energy: -205.160 where: short stacking energy: -82.783 Base-Backbone interact. energy: -1.178 local terms energy: -92.010590 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -289.683641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.683641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.014729 (E_RNA) where: Base-Base interactions energy: -204.235 where: short stacking energy: -86.144 Base-Backbone interact. energy: -0.533 local terms energy: -91.246571 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 6.331 (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: 2 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -250.816269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.816269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.612719 (E_RNA) where: Base-Base interactions energy: -170.717 where: short stacking energy: -67.222 Base-Backbone interact. energy: -0.754 local terms energy: -83.142578 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -11.998 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: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -188.009857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.009857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.547491 (E_RNA) where: Base-Base interactions energy: -119.187 where: short stacking energy: -54.334 Base-Backbone interact. energy: -0.614 local terms energy: -81.746259 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 13.538 (S_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: 45 Temperature: 1.157143 Total energy: -235.550302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.550302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.224039 (E_RNA) where: Base-Base interactions energy: -164.199 where: short stacking energy: -70.589 Base-Backbone interact. energy: -1.003 local terms energy: -79.021924 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 8.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -186.635023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.635023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.945012 (E_RNA) where: Base-Base interactions energy: -122.751 where: short stacking energy: -56.474 Base-Backbone interact. energy: 0.215 local terms energy: -71.409262 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -186.380203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.380203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.609070 (E_RNA) where: Base-Base interactions energy: -126.797 where: short stacking energy: -67.955 Base-Backbone interact. energy: -0.418 local terms energy: -66.393757 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -167.315797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.315797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.889709 (E_RNA) where: Base-Base interactions energy: -109.668 where: short stacking energy: -49.384 Base-Backbone interact. energy: -0.394 local terms energy: -71.828047 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 14.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -292.257665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.257665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.612928 (E_RNA) where: Base-Base interactions energy: -201.715 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.727 local terms energy: -96.170785 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 6.355 (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: 6 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -288.299081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.299081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.749414 (E_RNA) where: Base-Base interactions energy: -188.651 where: short stacking energy: -87.871 Base-Backbone interact. energy: -1.033 local terms energy: -103.065401 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -240.634972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.634972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.618295 (E_RNA) where: Base-Base interactions energy: -169.469 where: short stacking energy: -60.820 Base-Backbone interact. energy: -0.906 local terms energy: -75.243345 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -200.408792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.408792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.805632 (E_RNA) where: Base-Base interactions energy: -132.626 where: short stacking energy: -61.039 Base-Backbone interact. energy: 0.682 local terms energy: -78.862149 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 10.397 (S_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: 46 Temperature: 1.157143 Total energy: -263.832327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.832327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.222713 (E_RNA) where: Base-Base interactions energy: -179.392 where: short stacking energy: -86.580 Base-Backbone interact. energy: -0.429 local terms energy: -95.402057 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 11.390 (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: 4 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -170.168729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.168729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.119954 (E_RNA) where: Base-Base interactions energy: -107.305 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.745 local terms energy: -74.069741 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 11.951 (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: 1 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -190.805218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.805218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.339418 (E_RNA) where: Base-Base interactions energy: -118.903 where: short stacking energy: -56.667 Base-Backbone interact. energy: -0.264 local terms energy: -78.172543 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 6.534 (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: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -167.620145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.620145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.093801 (E_RNA) where: Base-Base interactions energy: -109.335 where: short stacking energy: -46.780 Base-Backbone interact. energy: -1.409 local terms energy: -61.349780 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -287.165874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.165874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.681406 (E_RNA) where: Base-Base interactions energy: -206.233 where: short stacking energy: -84.158 Base-Backbone interact. energy: -0.606 local terms energy: -85.842038 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 5.516 (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: 2 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -256.323347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.323347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.632755 (E_RNA) where: Base-Base interactions energy: -172.389 where: short stacking energy: -72.900 Base-Backbone interact. energy: -0.402 local terms energy: -86.841971 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -260.365753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.365753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.682345 (E_RNA) where: Base-Base interactions energy: -187.204 where: short stacking energy: -81.656 Base-Backbone interact. energy: -0.878 local terms energy: -78.600024 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -254.763427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.763427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.887711 (E_RNA) where: Base-Base interactions energy: -173.764 where: short stacking energy: -76.067 Base-Backbone interact. energy: -0.048 local terms energy: -89.075431 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -185.354760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.354760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.385619 (E_RNA) where: Base-Base interactions energy: -116.333 where: short stacking energy: -49.781 Base-Backbone interact. energy: -0.753 local terms energy: -76.299676 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -170.745115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.745115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.266018 (E_RNA) where: Base-Base interactions energy: -119.159 where: short stacking energy: -52.281 Base-Backbone interact. energy: -0.267 local terms energy: -60.840022 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 9.521 (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: 4 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -164.649088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.649088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.286582 (E_RNA) where: Base-Base interactions energy: -107.177 where: short stacking energy: -44.422 Base-Backbone interact. energy: -1.935 local terms energy: -62.174801 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -5.541 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -180.313870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.313870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.965035 (E_RNA) where: Base-Base interactions energy: -114.318 where: short stacking energy: -53.618 Base-Backbone interact. energy: -1.293 local terms energy: -71.354207 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 6.651 (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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -268.952367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.952367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.255364 (E_RNA) where: Base-Base interactions energy: -182.956 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.256 local terms energy: -89.042590 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -276.199584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.199584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.208141 (E_RNA) where: Base-Base interactions energy: -197.531 where: short stacking energy: -76.866 Base-Backbone interact. energy: -1.452 local terms energy: -85.225240 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -15.065 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -249.521700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.521700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.625279 (E_RNA) where: Base-Base interactions energy: -180.860 where: short stacking energy: -73.462 Base-Backbone interact. energy: -0.394 local terms energy: -77.371347 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 9.104 (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: 48 Temperature: 1.092857 Total energy: -266.999777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.999777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.495645 (E_RNA) where: Base-Base interactions energy: -181.932 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.730 local terms energy: -92.833540 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -155.710481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.710481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.067290 (E_RNA) where: Base-Base interactions energy: -100.566 where: short stacking energy: -37.952 Base-Backbone interact. energy: -0.562 local terms energy: -64.939522 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -175.767102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.767102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.099634 (E_RNA) where: Base-Base interactions energy: -115.477 where: short stacking energy: -48.183 Base-Backbone interact. energy: -0.895 local terms energy: -68.727856 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -11.975 Dist. restrs. and SS energy: 9.333 (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: 5 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -178.589827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.589827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.758335 (E_RNA) where: Base-Base interactions energy: -113.245 where: short stacking energy: -42.997 Base-Backbone interact. energy: -0.739 local terms energy: -73.775021 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 9.169 (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: 48 Temperature: 1.350000 Total energy: -172.342118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.342118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.765748 (E_RNA) where: Base-Base interactions energy: -111.277 where: short stacking energy: -45.190 Base-Backbone interact. energy: 0.440 local terms energy: -71.928596 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 10.424 (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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -274.478755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.478755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.104619 (E_RNA) where: Base-Base interactions energy: -191.832 where: short stacking energy: -82.899 Base-Backbone interact. energy: -0.305 local terms energy: -86.967815 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -18.101 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: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -272.644829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.644829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.231059 (E_RNA) where: Base-Base interactions energy: -203.679 where: short stacking energy: -76.913 Base-Backbone interact. energy: -0.924 local terms energy: -74.627696 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 6.586 (S_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: 49 Temperature: 1.028571 Total energy: -243.536619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.536619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.873078 (E_RNA) where: Base-Base interactions energy: -169.202 where: short stacking energy: -58.534 Base-Backbone interact. energy: -0.084 local terms energy: -82.587883 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -15.398 Dist. restrs. and SS energy: 8.336 (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: 6 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -276.176977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.176977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.292942 (E_RNA) where: Base-Base interactions energy: -193.398 where: short stacking energy: -91.747 Base-Backbone interact. energy: -0.391 local terms energy: -87.503752 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -162.794528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.794528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.476917 (E_RNA) where: Base-Base interactions energy: -107.723 where: short stacking energy: -44.809 Base-Backbone interact. energy: -0.913 local terms energy: -63.840750 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: 9.682 (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: 49 Temperature: 1.221429 Total energy: -189.464455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.464455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.841361 (E_RNA) where: Base-Base interactions energy: -122.636 where: short stacking energy: -52.282 Base-Backbone interact. energy: -0.256 local terms energy: -71.949606 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 5.377 (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: 49 Temperature: 1.285714 Total energy: -182.690508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.690508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.512137 (E_RNA) where: Base-Base interactions energy: -127.708 where: short stacking energy: -64.235 Base-Backbone interact. energy: -0.292 local terms energy: -63.512193 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 8.822 (S_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: 49 Temperature: 1.350000 Total energy: -159.626183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.626183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.549369 (E_RNA) where: Base-Base interactions energy: -108.110 where: short stacking energy: -58.145 Base-Backbone interact. energy: -0.425 local terms energy: -66.014491 where: bonds (distance) C4'-P energy: -11.158 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 14.923 (S_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: -280.727758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.727758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.018934 (E_RNA) where: Base-Base interactions energy: -193.660 where: short stacking energy: -80.352 Base-Backbone interact. energy: -0.370 local terms energy: -91.987984 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -270.056087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.056087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.358948 (E_RNA) where: Base-Base interactions energy: -193.614 where: short stacking energy: -84.368 Base-Backbone interact. energy: -0.610 local terms energy: -80.134861 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 4.303 (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: 6 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -268.920533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.920533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.224407 (E_RNA) where: Base-Base interactions energy: -179.986 where: short stacking energy: -74.304 Base-Backbone interact. energy: -0.502 local terms energy: -95.736418 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -246.194127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.194127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.680402 (E_RNA) where: Base-Base interactions energy: -171.694 where: short stacking energy: -71.395 Base-Backbone interact. energy: -1.129 local terms energy: -82.857794 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 9.486 (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: 5 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -192.733206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.733206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.596656 (E_RNA) where: Base-Base interactions energy: -129.332 where: short stacking energy: -65.404 Base-Backbone interact. energy: -0.392 local terms energy: -72.873094 where: bonds (distance) C4'-P energy: -7.163 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 9.863 (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: 1 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -166.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.383101 (E_RNA) where: Base-Base interactions energy: -120.309 where: short stacking energy: -47.644 Base-Backbone interact. energy: -2.269 local terms energy: -53.805615 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 9.415 (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: 50 Temperature: 1.285714 Total energy: -179.624986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.624986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.921918 (E_RNA) where: Base-Base interactions energy: -121.227 where: short stacking energy: -57.239 Base-Backbone interact. energy: 4.285 local terms energy: -69.980098 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 7.297 (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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -171.617347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.617347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.289993 (E_RNA) where: Base-Base interactions energy: -120.880 where: short stacking energy: -45.814 Base-Backbone interact. energy: -0.322 local terms energy: -58.088037 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -0.396 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: 7.673 (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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -278.948719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.948719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.390110 (E_RNA) where: Base-Base interactions energy: -192.153 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.661 local terms energy: -92.576281 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -283.762664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.762664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.340861 (E_RNA) where: Base-Base interactions energy: -194.089 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.569 local terms energy: -95.682383 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 6.578 (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: 2 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -261.843605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.843605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.564545 (E_RNA) where: Base-Base interactions energy: -178.478 where: short stacking energy: -69.720 Base-Backbone interact. energy: -0.594 local terms energy: -86.492893 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 3.721 (S_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: 51 Temperature: 1.092857 Total energy: -222.359334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.359334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.107324 (E_RNA) where: Base-Base interactions energy: -147.819 where: short stacking energy: -66.076 Base-Backbone interact. energy: -1.012 local terms energy: -79.275868 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 5.748 (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: 3 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -243.836948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.836948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.593144 (E_RNA) where: Base-Base interactions energy: -171.654 where: short stacking energy: -78.275 Base-Backbone interact. energy: -0.360 local terms energy: -82.578998 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 10.756 (S_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: 51 Temperature: 1.221429 Total energy: -188.173990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.173990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.148683 (E_RNA) where: Base-Base interactions energy: -131.608 where: short stacking energy: -56.969 Base-Backbone interact. energy: -0.074 local terms energy: -62.465853 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -175.464750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.464750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.404654 (E_RNA) where: Base-Base interactions energy: -115.253 where: short stacking energy: -49.776 Base-Backbone interact. energy: -0.513 local terms energy: -68.638596 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 8.940 (S_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: 51 Temperature: 1.350000 Total energy: -175.116960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.116960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.736424 (E_RNA) where: Base-Base interactions energy: -112.601 where: short stacking energy: -47.391 Base-Backbone interact. energy: 0.264 local terms energy: -73.400103 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 10.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -284.719495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.719495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.344283 (E_RNA) where: Base-Base interactions energy: -204.383 where: short stacking energy: -83.253 Base-Backbone interact. energy: -0.563 local terms energy: -87.397660 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 7.625 (S_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: 52 Temperature: 0.964286 Total energy: -284.754982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.754982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.318123 (E_RNA) where: Base-Base interactions energy: -193.752 where: short stacking energy: -80.312 Base-Backbone interact. energy: -1.443 local terms energy: -97.122615 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 7.563 (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: 2 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -261.573931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.573931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.052870 (E_RNA) where: Base-Base interactions energy: -182.927 where: short stacking energy: -72.446 Base-Backbone interact. energy: -0.148 local terms energy: -82.978659 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 4.479 (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: 5 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -232.788625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.788625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.758630 (E_RNA) where: Base-Base interactions energy: -154.108 where: short stacking energy: -71.353 Base-Backbone interact. energy: -0.170 local terms energy: -85.481296 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -250.414721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.414721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.164369 (E_RNA) where: Base-Base interactions energy: -180.442 where: short stacking energy: -74.727 Base-Backbone interact. energy: -0.897 local terms energy: -78.825631 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 9.750 (S_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: 52 Temperature: 1.221429 Total energy: -205.251869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.251869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.016804 (E_RNA) where: Base-Base interactions energy: -136.148 where: short stacking energy: -55.288 Base-Backbone interact. energy: 1.558 local terms energy: -74.426086 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -11.042 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: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -188.348226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.348226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.341195 (E_RNA) where: Base-Base interactions energy: -124.111 where: short stacking energy: -60.964 Base-Backbone interact. energy: -0.212 local terms energy: -72.017599 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -159.011903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.011903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.451021 (E_RNA) where: Base-Base interactions energy: -111.096 where: short stacking energy: -53.284 Base-Backbone interact. energy: -0.324 local terms energy: -60.030970 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 12.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -278.238342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.238342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.892012 (E_RNA) where: Base-Base interactions energy: -202.308 where: short stacking energy: -81.601 Base-Backbone interact. energy: -0.823 local terms energy: -83.761069 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 8.654 (S_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: 53 Temperature: 0.964286 Total energy: -293.170872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.170872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.607168 (E_RNA) where: Base-Base interactions energy: -195.032 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.641 local terms energy: -103.933905 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -271.521992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.521992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.876038 (E_RNA) where: Base-Base interactions energy: -190.173 where: short stacking energy: -83.250 Base-Backbone interact. energy: -0.674 local terms energy: -84.028801 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 3.354 (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: 5 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -228.383691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.383691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.797510 (E_RNA) where: Base-Base interactions energy: -153.111 where: short stacking energy: -68.135 Base-Backbone interact. energy: -0.035 local terms energy: -81.652158 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 6.414 (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: 3 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -237.845682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.845682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.265767 (E_RNA) where: Base-Base interactions energy: -170.141 where: short stacking energy: -56.992 Base-Backbone interact. energy: -0.182 local terms energy: -77.943143 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -216.456342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.456342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.212520 (E_RNA) where: Base-Base interactions energy: -138.814 where: short stacking energy: -66.695 Base-Backbone interact. energy: -0.241 local terms energy: -85.156991 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 7.756 (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: 4 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -179.324169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.324169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.835284 (E_RNA) where: Base-Base interactions energy: -112.457 where: short stacking energy: -40.051 Base-Backbone interact. energy: -0.165 local terms energy: -72.213003 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -9.834 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -146.503688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.503688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.164959 (E_RNA) where: Base-Base interactions energy: -92.111 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.441 local terms energy: -67.612397 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 13.661 (S_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: 54 Temperature: 0.900000 Total energy: -291.291226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.291226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.698821 (E_RNA) where: Base-Base interactions energy: -199.138 where: short stacking energy: -82.257 Base-Backbone interact. energy: -0.472 local terms energy: -96.088322 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -269.400549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.400549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.135192 (E_RNA) where: Base-Base interactions energy: -198.266 where: short stacking energy: -77.223 Base-Backbone interact. energy: 3.170 local terms energy: -80.039077 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -267.714609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.714609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.911422 (E_RNA) where: Base-Base interactions energy: -188.816 where: short stacking energy: -77.435 Base-Backbone interact. energy: -0.749 local terms energy: -82.346293 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 4.197 (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: 5 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -237.551786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.551786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.334249 (E_RNA) where: Base-Base interactions energy: -152.518 where: short stacking energy: -74.559 Base-Backbone interact. energy: -0.029 local terms energy: -90.787587 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 5.782 (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: 7 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -207.598683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.598683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.837140 (E_RNA) where: Base-Base interactions energy: -132.785 where: short stacking energy: -61.163 Base-Backbone interact. energy: -0.083 local terms energy: -81.969289 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -248.365165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.365165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.900908 (E_RNA) where: Base-Base interactions energy: -180.457 where: short stacking energy: -79.773 Base-Backbone interact. energy: 0.898 local terms energy: -81.341640 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 12.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -176.569389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.569389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.785301 (E_RNA) where: Base-Base interactions energy: -120.235 where: short stacking energy: -50.463 Base-Backbone interact. energy: 0.138 local terms energy: -65.687677 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -169.838754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.838754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.526336 (E_RNA) where: Base-Base interactions energy: -117.378 where: short stacking energy: -50.966 Base-Backbone interact. energy: -0.435 local terms energy: -59.713408 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -297.218578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.218578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.257012 (E_RNA) where: Base-Base interactions energy: -210.754 where: short stacking energy: -97.916 Base-Backbone interact. energy: -0.834 local terms energy: -91.669635 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -274.393291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.393291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.055522 (E_RNA) where: Base-Base interactions energy: -179.273 where: short stacking energy: -75.356 Base-Backbone interact. energy: 0.428 local terms energy: -99.210438 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 3.662 (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: 8 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -274.377894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.377894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.084782 (E_RNA) where: Base-Base interactions energy: -196.009 where: short stacking energy: -71.306 Base-Backbone interact. energy: -0.378 local terms energy: -84.697391 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 6.707 (S_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: 1.092857 Total energy: -221.604303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.604303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.838645 (E_RNA) where: Base-Base interactions energy: -141.337 where: short stacking energy: -71.547 Base-Backbone interact. energy: -0.603 local terms energy: -82.898927 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 3.234 (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: 7 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -225.388305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.388305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.168267 (E_RNA) where: Base-Base interactions energy: -145.619 where: short stacking energy: -69.987 Base-Backbone interact. energy: -0.074 local terms energy: -86.475104 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 6.780 (S_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: 55 Temperature: 1.221429 Total energy: -233.615244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.615244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.825435 (E_RNA) where: Base-Base interactions energy: -158.890 where: short stacking energy: -68.630 Base-Backbone interact. energy: -0.926 local terms energy: -85.009243 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 11.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -191.088828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.088828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.121008 (E_RNA) where: Base-Base interactions energy: -113.846 where: short stacking energy: -44.412 Base-Backbone interact. energy: -0.257 local terms energy: -81.018229 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -166.813195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.813195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.139674 (E_RNA) where: Base-Base interactions energy: -117.174 where: short stacking energy: -51.254 Base-Backbone interact. energy: -0.356 local terms energy: -59.609180 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 10.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -279.476650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.476650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.281194 (E_RNA) where: Base-Base interactions energy: -194.149 where: short stacking energy: -86.650 Base-Backbone interact. energy: -0.818 local terms energy: -87.314771 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 2.805 (S_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: 56 Temperature: 0.964286 Total energy: -291.329188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.329188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.944437 (E_RNA) where: Base-Base interactions energy: -202.575 where: short stacking energy: -89.745 Base-Backbone interact. energy: 0.292 local terms energy: -96.660928 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -271.952147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.952147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.451542 (E_RNA) where: Base-Base interactions energy: -200.078 where: short stacking energy: -80.899 Base-Backbone interact. energy: 1.307 local terms energy: -82.680210 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 9.499 (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: 5 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -239.602182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.602182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.804306 (E_RNA) where: Base-Base interactions energy: -158.802 where: short stacking energy: -67.806 Base-Backbone interact. energy: -0.275 local terms energy: -86.727149 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -257.665337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.665337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.894431 (E_RNA) where: Base-Base interactions energy: -185.709 where: short stacking energy: -82.544 Base-Backbone interact. energy: -0.397 local terms energy: -78.788272 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -207.789697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.789697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.083366 (E_RNA) where: Base-Base interactions energy: -137.481 where: short stacking energy: -59.585 Base-Backbone interact. energy: -0.194 local terms energy: -74.408320 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 4.294 (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: 4 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -209.044615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.044615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.376751 (E_RNA) where: Base-Base interactions energy: -134.823 where: short stacking energy: -63.992 Base-Backbone interact. energy: -0.211 local terms energy: -79.342548 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 5.332 (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: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -185.109572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.109572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.920653 (E_RNA) where: Base-Base interactions energy: -125.061 where: short stacking energy: -64.972 Base-Backbone interact. energy: -0.333 local terms energy: -70.526965 where: bonds (distance) C4'-P energy: -8.022 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 10.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -294.254092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.254092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.582025 (E_RNA) where: Base-Base interactions energy: -196.677 where: short stacking energy: -84.243 Base-Backbone interact. energy: -0.618 local terms energy: -100.286412 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -270.165795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.165795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.214143 (E_RNA) where: Base-Base interactions energy: -187.221 where: short stacking energy: -75.750 Base-Backbone interact. energy: -1.516 local terms energy: -89.477477 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -265.436222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.436222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.611831 (E_RNA) where: Base-Base interactions energy: -187.605 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.468 local terms energy: -82.538730 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -257.035705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.035705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.429971 (E_RNA) where: Base-Base interactions energy: -179.897 where: short stacking energy: -80.935 Base-Backbone interact. energy: -2.283 local terms energy: -85.249560 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -234.851583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.851583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.493958 (E_RNA) where: Base-Base interactions energy: -161.020 where: short stacking energy: -75.836 Base-Backbone interact. energy: -0.571 local terms energy: -80.903297 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 7.642 (S_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: 57 Temperature: 1.221429 Total energy: -199.390963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.390963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.129571 (E_RNA) where: Base-Base interactions energy: -134.257 where: short stacking energy: -55.955 Base-Backbone interact. energy: -0.150 local terms energy: -69.722127 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 4.739 (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: 7 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -181.891922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.891922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.222367 (E_RNA) where: Base-Base interactions energy: -121.772 where: short stacking energy: -58.170 Base-Backbone interact. energy: -0.238 local terms energy: -69.212416 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -10.719 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 9.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -168.440798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.440798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.957290 (E_RNA) where: Base-Base interactions energy: -110.840 where: short stacking energy: -45.100 Base-Backbone interact. energy: -0.844 local terms energy: -64.272732 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -286.725766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.725766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.055224 (E_RNA) where: Base-Base interactions energy: -190.196 where: short stacking energy: -83.435 Base-Backbone interact. energy: -0.480 local terms energy: -100.379654 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -276.254025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.254025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.675022 (E_RNA) where: Base-Base interactions energy: -190.225 where: short stacking energy: -76.224 Base-Backbone interact. energy: -1.162 local terms energy: -91.287904 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 6.421 (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: 6 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -281.424623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.424623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.229676 (E_RNA) where: Base-Base interactions energy: -193.265 where: short stacking energy: -76.844 Base-Backbone interact. energy: -1.286 local terms energy: -94.678715 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 7.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -259.436466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.436466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.194889 (E_RNA) where: Base-Base interactions energy: -180.653 where: short stacking energy: -81.270 Base-Backbone interact. energy: -0.551 local terms energy: -83.990351 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 5.758 (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: 4 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -213.699294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.699294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.338313 (E_RNA) where: Base-Base interactions energy: -145.546 where: short stacking energy: -64.900 Base-Backbone interact. energy: -0.416 local terms energy: -71.376350 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 3.639 (S_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: 58 Temperature: 1.221429 Total energy: -216.595641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.595641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.789161 (E_RNA) where: Base-Base interactions energy: -153.197 where: short stacking energy: -65.509 Base-Backbone interact. energy: -0.336 local terms energy: -67.256617 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -180.854836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.854836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.822658 (E_RNA) where: Base-Base interactions energy: -115.122 where: short stacking energy: -51.830 Base-Backbone interact. energy: -0.021 local terms energy: -76.679765 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 10.968 (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: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -175.400552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.400552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.287364 (E_RNA) where: Base-Base interactions energy: -122.063 where: short stacking energy: -53.590 Base-Backbone interact. energy: -0.928 local terms energy: -62.296869 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 9.887 (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: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -286.044811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.044811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.860897 (E_RNA) where: Base-Base interactions energy: -185.658 where: short stacking energy: -83.593 Base-Backbone interact. energy: -0.197 local terms energy: -104.005892 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -25.056 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -268.519558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.519558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.908914 (E_RNA) where: Base-Base interactions energy: -186.844 where: short stacking energy: -69.207 Base-Backbone interact. energy: 2.047 local terms energy: -90.111348 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 6.389 (S_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: 59 Temperature: 1.028571 Total energy: -261.586240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.586240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.478099 (E_RNA) where: Base-Base interactions energy: -180.119 where: short stacking energy: -66.683 Base-Backbone interact. energy: -0.790 local terms energy: -86.569511 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -269.555308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.555308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.583098 (E_RNA) where: Base-Base interactions energy: -194.353 where: short stacking energy: -83.010 Base-Backbone interact. energy: -0.628 local terms energy: -81.602001 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -204.177392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.177392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.345664 (E_RNA) where: Base-Base interactions energy: -144.424 where: short stacking energy: -64.967 Base-Backbone interact. energy: 0.281 local terms energy: -66.202344 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -10.315 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -226.594353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.594353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.774527 (E_RNA) where: Base-Base interactions energy: -144.063 where: short stacking energy: -61.288 Base-Backbone interact. energy: -0.372 local terms energy: -88.339630 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -10.801 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -182.315094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.315094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.588300 (E_RNA) where: Base-Base interactions energy: -116.787 where: short stacking energy: -47.640 Base-Backbone interact. energy: -0.183 local terms energy: -74.618178 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -12.796 Dist. restrs. and SS energy: 9.273 (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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -160.081764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.081764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.672208 (E_RNA) where: Base-Base interactions energy: -103.620 where: short stacking energy: -43.513 Base-Backbone interact. energy: -0.220 local terms energy: -61.832538 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 5.590 (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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -271.807913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.807913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.377638 (E_RNA) where: Base-Base interactions energy: -180.539 where: short stacking energy: -66.649 Base-Backbone interact. energy: -1.030 local terms energy: -95.808773 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -273.523605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.523605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.955742 (E_RNA) where: Base-Base interactions energy: -187.345 where: short stacking energy: -80.999 Base-Backbone interact. energy: -0.204 local terms energy: -90.406645 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 4.432 (S_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: 60 Temperature: 1.028571 Total energy: -261.384863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.384863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.553036 (E_RNA) where: Base-Base interactions energy: -182.216 where: short stacking energy: -73.669 Base-Backbone interact. energy: -0.505 local terms energy: -84.831511 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -252.198854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.198854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.714178 (E_RNA) where: Base-Base interactions energy: -176.344 where: short stacking energy: -69.322 Base-Backbone interact. energy: -0.117 local terms energy: -83.253649 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 7.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -217.537031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.537031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.610743 (E_RNA) where: Base-Base interactions energy: -146.159 where: short stacking energy: -53.294 Base-Backbone interact. energy: -0.216 local terms energy: -75.235359 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -214.274271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.274271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.034090 (E_RNA) where: Base-Base interactions energy: -145.798 where: short stacking energy: -58.044 Base-Backbone interact. energy: 0.852 local terms energy: -73.088296 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -187.678721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.678721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.041657 (E_RNA) where: Base-Base interactions energy: -140.811 where: short stacking energy: -50.473 Base-Backbone interact. energy: 0.109 local terms energy: -61.339558 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 14.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -168.746644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.746644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.707285 (E_RNA) where: Base-Base interactions energy: -120.433 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.420 local terms energy: -59.854096 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -3.216 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 11.961 (S_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: 61 Temperature: 0.900000 Total energy: -279.691878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.691878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.524843 (E_RNA) where: Base-Base interactions energy: -190.512 where: short stacking energy: -88.081 Base-Backbone interact. energy: -1.406 local terms energy: -94.607100 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -278.232697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.232697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.008526 (E_RNA) where: Base-Base interactions energy: -202.913 where: short stacking energy: -81.683 Base-Backbone interact. energy: -0.764 local terms energy: -82.331416 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 7.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -272.121426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.121426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.659595 (E_RNA) where: Base-Base interactions energy: -187.412 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.467 local terms energy: -87.780366 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 3.538 (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: 5 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -218.997281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.997281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.494964 (E_RNA) where: Base-Base interactions energy: -144.491 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.231 local terms energy: -78.773084 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -252.679475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.679475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.302891 (E_RNA) where: Base-Base interactions energy: -174.232 where: short stacking energy: -70.368 Base-Backbone interact. energy: -1.583 local terms energy: -86.487420 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 9.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -181.267473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.267473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.632977 (E_RNA) where: Base-Base interactions energy: -132.256 where: short stacking energy: -48.350 Base-Backbone interact. energy: -0.097 local terms energy: -61.280203 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -9.596 Dist. restrs. and SS energy: 12.366 (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: 4 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -215.159963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.159963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.083019 (E_RNA) where: Base-Base interactions energy: -148.094 where: short stacking energy: -55.308 Base-Backbone interact. energy: -0.108 local terms energy: -73.880901 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -10.595 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -176.964444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.964444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.761007 (E_RNA) where: Base-Base interactions energy: -126.727 where: short stacking energy: -58.973 Base-Backbone interact. energy: -0.193 local terms energy: -62.841388 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: 12.797 (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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -277.966213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.966213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.973821 (E_RNA) where: Base-Base interactions energy: -183.726 where: short stacking energy: -81.562 Base-Backbone interact. energy: -1.293 local terms energy: -99.955104 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 7.008 (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: 3 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -270.299249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.299249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.533383 (E_RNA) where: Base-Base interactions energy: -195.302 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.115 local terms energy: -80.116041 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -272.218607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.218607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.939566 (E_RNA) where: Base-Base interactions energy: -180.579 where: short stacking energy: -78.853 Base-Backbone interact. energy: -1.318 local terms energy: -96.043065 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -212.401516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.401516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.172840 (E_RNA) where: Base-Base interactions energy: -148.077 where: short stacking energy: -56.779 Base-Backbone interact. energy: -0.664 local terms energy: -67.432625 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 3.771 (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: 6 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -258.539931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.539931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.174329 (E_RNA) where: Base-Base interactions energy: -185.531 where: short stacking energy: -81.144 Base-Backbone interact. energy: 0.153 local terms energy: -77.796486 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 4.634 (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: 7 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -205.848826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.848826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.669289 (E_RNA) where: Base-Base interactions energy: -136.884 where: short stacking energy: -51.227 Base-Backbone interact. energy: -1.042 local terms energy: -75.743203 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -174.859797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.859797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.008186 (E_RNA) where: Base-Base interactions energy: -118.267 where: short stacking energy: -59.364 Base-Backbone interact. energy: 5.583 local terms energy: -75.324113 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 13.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -179.619641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.619641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.837566 (E_RNA) where: Base-Base interactions energy: -128.713 where: short stacking energy: -51.389 Base-Backbone interact. energy: -1.252 local terms energy: -55.871791 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -282.614243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.614243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.015580 (E_RNA) where: Base-Base interactions energy: -193.507 where: short stacking energy: -80.740 Base-Backbone interact. energy: -1.152 local terms energy: -94.357129 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -269.191765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.191765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.829940 (E_RNA) where: Base-Base interactions energy: -177.712 where: short stacking energy: -79.526 Base-Backbone interact. energy: -0.456 local terms energy: -93.661973 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 2.638 (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: 3 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -266.118441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.118441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.301738 (E_RNA) where: Base-Base interactions energy: -193.307 where: short stacking energy: -87.537 Base-Backbone interact. energy: -0.377 local terms energy: -78.618039 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -243.423359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.423359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.002679 (E_RNA) where: Base-Base interactions energy: -167.858 where: short stacking energy: -58.937 Base-Backbone interact. energy: 0.098 local terms energy: -82.242605 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 6.579 (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: 5 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -211.104163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.104163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.495733 (E_RNA) where: Base-Base interactions energy: -142.535 where: short stacking energy: -66.456 Base-Backbone interact. energy: -0.346 local terms energy: -74.614735 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 6.392 (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: 7 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -188.269820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.269820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.099668 (E_RNA) where: Base-Base interactions energy: -114.466 where: short stacking energy: -46.645 Base-Backbone interact. energy: -0.618 local terms energy: -79.016146 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -158.295898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.295898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.741924 (E_RNA) where: Base-Base interactions energy: -103.208 where: short stacking energy: -37.169 Base-Backbone interact. energy: -0.507 local terms energy: -62.026804 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 7.446 (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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -182.735104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.735104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.602352 (E_RNA) where: Base-Base interactions energy: -131.210 where: short stacking energy: -42.136 Base-Backbone interact. energy: -0.572 local terms energy: -55.820436 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -262.736485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.736485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.977085 (E_RNA) where: Base-Base interactions energy: -174.555 where: short stacking energy: -76.577 Base-Backbone interact. energy: -0.410 local terms energy: -92.011932 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -272.292059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.292059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.961450 (E_RNA) where: Base-Base interactions energy: -187.370 where: short stacking energy: -77.171 Base-Backbone interact. energy: -1.263 local terms energy: -90.328350 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 6.669 (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: 6 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -255.806971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.806971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.923650 (E_RNA) where: Base-Base interactions energy: -187.365 where: short stacking energy: -72.962 Base-Backbone interact. energy: 0.021 local terms energy: -74.579735 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -262.151653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.151653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.270058 (E_RNA) where: Base-Base interactions energy: -182.079 where: short stacking energy: -79.780 Base-Backbone interact. energy: -1.146 local terms energy: -88.045098 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -196.665547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.665547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.162911 (E_RNA) where: Base-Base interactions energy: -130.900 where: short stacking energy: -54.638 Base-Backbone interact. energy: 0.034 local terms energy: -72.296876 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 6.497 (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: 7 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -191.235619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.235619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.528561 (E_RNA) where: Base-Base interactions energy: -124.021 where: short stacking energy: -48.592 Base-Backbone interact. energy: -1.253 local terms energy: -72.254903 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -215.859288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.859288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.410139 (E_RNA) where: Base-Base interactions energy: -145.390 where: short stacking energy: -60.545 Base-Backbone interact. energy: -0.408 local terms energy: -73.611878 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -11.208 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -129.817668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.817668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.750425 (E_RNA) where: Base-Base interactions energy: -84.849 where: short stacking energy: -37.033 Base-Backbone interact. energy: 0.004 local terms energy: -54.905186 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 9.933 (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: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -289.015937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.015937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.074465 (E_RNA) where: Base-Base interactions energy: -195.007 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.959 local terms energy: -98.109153 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 5.059 (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: 8 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -279.658476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.658476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.417619 (E_RNA) where: Base-Base interactions energy: -195.832 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.524 local terms energy: -91.062184 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 7.759 (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: 6 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -265.485717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.485717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.267773 (E_RNA) where: Base-Base interactions energy: -184.778 where: short stacking energy: -72.541 Base-Backbone interact. energy: -1.165 local terms energy: -88.324928 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -251.584515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.584515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.915415 (E_RNA) where: Base-Base interactions energy: -173.361 where: short stacking energy: -73.270 Base-Backbone interact. energy: -1.423 local terms energy: -83.132218 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -198.895056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.895056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.370374 (E_RNA) where: Base-Base interactions energy: -136.454 where: short stacking energy: -61.807 Base-Backbone interact. energy: -0.866 local terms energy: -69.050881 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 7.475 (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: 4 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -194.080632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.080632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.910855 (E_RNA) where: Base-Base interactions energy: -133.382 where: short stacking energy: -48.585 Base-Backbone interact. energy: -0.610 local terms energy: -64.919212 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -8.922 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -175.425655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.425655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.714625 (E_RNA) where: Base-Base interactions energy: -115.044 where: short stacking energy: -48.631 Base-Backbone interact. energy: -2.482 local terms energy: -65.188348 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -135.539749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.539749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.083538 (E_RNA) where: Base-Base interactions energy: -81.459 where: short stacking energy: -38.113 Base-Backbone interact. energy: -0.421 local terms energy: -64.203248 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: 10.544 (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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -286.357682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.357682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.235969 (E_RNA) where: Base-Base interactions energy: -201.503 where: short stacking energy: -87.810 Base-Backbone interact. energy: -1.107 local terms energy: -92.626128 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -271.964283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.964283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.422725 (E_RNA) where: Base-Base interactions energy: -189.677 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.673 local terms energy: -86.072012 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 4.458 (S_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: 66 Temperature: 1.028571 Total energy: -269.838349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.838349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.381424 (E_RNA) where: Base-Base interactions energy: -180.184 where: short stacking energy: -84.400 Base-Backbone interact. energy: -0.652 local terms energy: -95.545450 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 6.543 (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: 3 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -252.437745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.437745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.136526 (E_RNA) where: Base-Base interactions energy: -177.326 where: short stacking energy: -64.599 Base-Backbone interact. energy: 0.436 local terms energy: -81.247239 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 5.699 (S_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: 66 Temperature: 1.157143 Total energy: -213.703282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.703282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.868026 (E_RNA) where: Base-Base interactions energy: -136.424 where: short stacking energy: -54.328 Base-Backbone interact. energy: 2.648 local terms energy: -83.091475 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -179.485443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.485443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.514131 (E_RNA) where: Base-Base interactions energy: -124.271 where: short stacking energy: -50.942 Base-Backbone interact. energy: -0.150 local terms energy: -64.093536 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -189.861058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.861058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.439942 (E_RNA) where: Base-Base interactions energy: -135.961 where: short stacking energy: -57.321 Base-Backbone interact. energy: -0.589 local terms energy: -65.889494 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 12.579 (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: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -150.113841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.113841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.363199 (E_RNA) where: Base-Base interactions energy: -93.167 where: short stacking energy: -39.665 Base-Backbone interact. energy: -1.246 local terms energy: -62.950156 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -283.959719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.959719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.415650 (E_RNA) where: Base-Base interactions energy: -202.086 where: short stacking energy: -84.083 Base-Backbone interact. energy: -0.613 local terms energy: -88.716629 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 7.456 (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: 6 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -268.446068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.446068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.565053 (E_RNA) where: Base-Base interactions energy: -183.852 where: short stacking energy: -83.471 Base-Backbone interact. energy: -1.412 local terms energy: -89.300939 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 6.119 (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: 2 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -257.144286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.144286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.974284 (E_RNA) where: Base-Base interactions energy: -172.092 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.800 local terms energy: -88.081949 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -257.348196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.348196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.349514 (E_RNA) where: Base-Base interactions energy: -185.611 where: short stacking energy: -82.587 Base-Backbone interact. energy: -0.250 local terms energy: -80.489066 where: bonds (distance) C4'-P energy: -8.745 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 9.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -218.882021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.882021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.966057 (E_RNA) where: Base-Base interactions energy: -149.903 where: short stacking energy: -59.758 Base-Backbone interact. energy: -0.478 local terms energy: -72.585143 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -192.745822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.745822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.711080 (E_RNA) where: Base-Base interactions energy: -122.781 where: short stacking energy: -63.761 Base-Backbone interact. energy: -0.198 local terms energy: -77.732371 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 7.965 (S_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: 67 Temperature: 1.285714 Total energy: -168.766488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.766488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.475759 (E_RNA) where: Base-Base interactions energy: -113.059 where: short stacking energy: -49.203 Base-Backbone interact. energy: 2.568 local terms energy: -63.984061 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 5.709 (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: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -161.452583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.452583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.440942 (E_RNA) where: Base-Base interactions energy: -111.092 where: short stacking energy: -38.173 Base-Backbone interact. energy: -0.409 local terms energy: -57.939874 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 7.988 (S_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: 68 Temperature: 0.900000 Total energy: -272.565289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.565289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.911776 (E_RNA) where: Base-Base interactions energy: -176.726 where: short stacking energy: -74.531 Base-Backbone interact. energy: -0.681 local terms energy: -100.504341 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -263.524630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.524630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.587394 (E_RNA) where: Base-Base interactions energy: -185.850 where: short stacking energy: -76.783 Base-Backbone interact. energy: -1.592 local terms energy: -83.145057 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -258.023867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.023867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.035096 (E_RNA) where: Base-Base interactions energy: -168.668 where: short stacking energy: -72.583 Base-Backbone interact. energy: -0.431 local terms energy: -92.936622 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -20.412 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -240.411275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.411275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.566034 (E_RNA) where: Base-Base interactions energy: -170.463 where: short stacking energy: -68.618 Base-Backbone interact. energy: 0.357 local terms energy: -78.460282 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -209.287015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.287015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.785172 (E_RNA) where: Base-Base interactions energy: -138.181 where: short stacking energy: -67.679 Base-Backbone interact. energy: -0.740 local terms energy: -75.863967 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -223.790134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.790134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.058480 (E_RNA) where: Base-Base interactions energy: -152.774 where: short stacking energy: -59.499 Base-Backbone interact. energy: -0.998 local terms energy: -73.286807 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -14.247 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: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -173.562751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.562751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.094752 (E_RNA) where: Base-Base interactions energy: -113.144 where: short stacking energy: -53.726 Base-Backbone interact. energy: 0.120 local terms energy: -70.070315 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 9.532 (S_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: 68 Temperature: 1.350000 Total energy: -193.666928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.666928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.692240 (E_RNA) where: Base-Base interactions energy: -126.290 where: short stacking energy: -58.982 Base-Backbone interact. energy: -0.740 local terms energy: -71.662385 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 5.025 (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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -269.891048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.891048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.288332 (E_RNA) where: Base-Base interactions energy: -182.689 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.566 local terms energy: -94.033272 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -286.246077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.246077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.403651 (E_RNA) where: Base-Base interactions energy: -197.367 where: short stacking energy: -82.265 Base-Backbone interact. energy: -0.343 local terms energy: -95.694343 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -262.405155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.405155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.038077 (E_RNA) where: Base-Base interactions energy: -192.581 where: short stacking energy: -76.231 Base-Backbone interact. energy: -1.230 local terms energy: -74.226906 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -262.546690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.546690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.137397 (E_RNA) where: Base-Base interactions energy: -175.863 where: short stacking energy: -79.869 Base-Backbone interact. energy: -2.009 local terms energy: -92.266052 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 7.591 (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: 7 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -216.861823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.861823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.633366 (E_RNA) where: Base-Base interactions energy: -138.980 where: short stacking energy: -61.430 Base-Backbone interact. energy: -0.360 local terms energy: -88.293870 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -15.374 Dist. restrs. and SS energy: 10.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -217.712212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.712212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.792427 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -65.819 Base-Backbone interact. energy: -0.056 local terms energy: -71.796568 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -172.495083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.495083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.218819 (E_RNA) where: Base-Base interactions energy: -125.434 where: short stacking energy: -53.657 Base-Backbone interact. energy: 0.569 local terms energy: -55.354188 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -193.516360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.516360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.896355 (E_RNA) where: Base-Base interactions energy: -131.244 where: short stacking energy: -55.748 Base-Backbone interact. energy: -0.365 local terms energy: -67.287350 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -15.249 Dist. restrs. and SS energy: 5.380 (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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -286.331979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.331979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.448484 (E_RNA) where: Base-Base interactions energy: -195.700 where: short stacking energy: -80.089 Base-Backbone interact. energy: -0.639 local terms energy: -96.109087 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -270.116959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.116959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.975253 (E_RNA) where: Base-Base interactions energy: -185.640 where: short stacking energy: -75.432 Base-Backbone interact. energy: -0.339 local terms energy: -89.996092 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -262.831509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.831509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.034813 (E_RNA) where: Base-Base interactions energy: -176.433 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.563 local terms energy: -93.038309 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -234.603436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.603436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.817048 (E_RNA) where: Base-Base interactions energy: -165.891 where: short stacking energy: -69.600 Base-Backbone interact. energy: 1.875 local terms energy: -75.801549 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -243.832418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.832418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.576384 (E_RNA) where: Base-Base interactions energy: -160.583 where: short stacking energy: -62.959 Base-Backbone interact. energy: 0.081 local terms energy: -90.073953 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -191.706984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.706984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.101854 (E_RNA) where: Base-Base interactions energy: -135.543 where: short stacking energy: -56.818 Base-Backbone interact. energy: -0.531 local terms energy: -68.027623 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -178.191923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.191923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.301476 (E_RNA) where: Base-Base interactions energy: -113.961 where: short stacking energy: -54.973 Base-Backbone interact. energy: -0.213 local terms energy: -71.127249 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -157.517883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.517883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.575341 (E_RNA) where: Base-Base interactions energy: -101.746 where: short stacking energy: -40.371 Base-Backbone interact. energy: -0.347 local terms energy: -67.482761 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -280.154471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.154471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.061670 (E_RNA) where: Base-Base interactions energy: -191.973 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.436 local terms energy: -91.652215 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 3.907 (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: 8 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -271.999317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.999317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.833375 (E_RNA) where: Base-Base interactions energy: -188.248 where: short stacking energy: -83.807 Base-Backbone interact. energy: -0.478 local terms energy: -89.107244 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 5.834 (S_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: 71 Temperature: 1.028571 Total energy: -268.463867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.463867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.656003 (E_RNA) where: Base-Base interactions energy: -190.266 where: short stacking energy: -79.646 Base-Backbone interact. energy: -1.330 local terms energy: -83.060363 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 6.192 (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: 4 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -258.967846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.967846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.665223 (E_RNA) where: Base-Base interactions energy: -172.098 where: short stacking energy: -80.333 Base-Backbone interact. energy: -0.774 local terms energy: -89.792371 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 3.697 (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: 3 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -236.493159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.493159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.104040 (E_RNA) where: Base-Base interactions energy: -160.976 where: short stacking energy: -67.876 Base-Backbone interact. energy: 0.231 local terms energy: -83.358430 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -196.751950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.751950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.296882 (E_RNA) where: Base-Base interactions energy: -132.716 where: short stacking energy: -62.303 Base-Backbone interact. energy: -0.224 local terms energy: -74.357372 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: 10.545 (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: 5 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -182.176149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.176149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.305917 (E_RNA) where: Base-Base interactions energy: -117.617 where: short stacking energy: -42.259 Base-Backbone interact. energy: -0.286 local terms energy: -71.403532 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -191.031987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.031987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.127638 (E_RNA) where: Base-Base interactions energy: -130.656 where: short stacking energy: -53.082 Base-Backbone interact. energy: -0.620 local terms energy: -68.851500 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -13.532 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -274.200850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.200850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.126659 (E_RNA) where: Base-Base interactions energy: -185.049 where: short stacking energy: -80.136 Base-Backbone interact. energy: -0.973 local terms energy: -94.104560 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 5.926 (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: 2 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -278.868147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.868147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.576973 (E_RNA) where: Base-Base interactions energy: -192.562 where: short stacking energy: -84.879 Base-Backbone interact. energy: -0.027 local terms energy: -89.987410 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 3.709 (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: 4 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -261.614698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.614698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.781752 (E_RNA) where: Base-Base interactions energy: -182.998 where: short stacking energy: -77.855 Base-Backbone interact. energy: -0.988 local terms energy: -81.795807 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -268.138221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.138221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.609504 (E_RNA) where: Base-Base interactions energy: -181.801 where: short stacking energy: -73.077 Base-Backbone interact. energy: -0.705 local terms energy: -89.102964 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -22.875 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: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -243.435011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.435011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.964094 (E_RNA) where: Base-Base interactions energy: -175.097 where: short stacking energy: -67.065 Base-Backbone interact. energy: -0.606 local terms energy: -75.260240 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 7.529 (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: 7 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -176.643215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.643215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.991076 (E_RNA) where: Base-Base interactions energy: -106.673 where: short stacking energy: -46.499 Base-Backbone interact. energy: -0.236 local terms energy: -77.081984 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -177.444827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.444827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.094074 (E_RNA) where: Base-Base interactions energy: -111.207 where: short stacking energy: -47.225 Base-Backbone interact. energy: -1.997 local terms energy: -72.890180 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -10.402 Dist. restrs. and SS energy: 8.649 (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: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -171.794614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.794614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.141523 (E_RNA) where: Base-Base interactions energy: -111.257 where: short stacking energy: -49.048 Base-Backbone interact. energy: -1.213 local terms energy: -70.671362 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -9.905 Dist. restrs. and SS energy: 11.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -285.766575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.766575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.957763 (E_RNA) where: Base-Base interactions energy: -196.466 where: short stacking energy: -82.653 Base-Backbone interact. energy: -0.781 local terms energy: -95.710730 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -283.400707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.400707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.843907 (E_RNA) where: Base-Base interactions energy: -189.016 where: short stacking energy: -83.406 Base-Backbone interact. energy: -0.877 local terms energy: -96.950978 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 3.443 (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: 4 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -255.820437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.820437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.565938 (E_RNA) where: Base-Base interactions energy: -170.297 where: short stacking energy: -68.452 Base-Backbone interact. energy: -0.926 local terms energy: -88.343327 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 3.746 (S_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: 73 Temperature: 1.092857 Total energy: -265.260894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.260894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.812305 (E_RNA) where: Base-Base interactions energy: -177.370 where: short stacking energy: -72.832 Base-Backbone interact. energy: -0.510 local terms energy: -90.931817 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -22.488 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: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -237.212071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.212071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.509998 (E_RNA) where: Base-Base interactions energy: -163.935 where: short stacking energy: -72.539 Base-Backbone interact. energy: -0.330 local terms energy: -81.244922 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 8.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -191.617127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.617127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.000318 (E_RNA) where: Base-Base interactions energy: -125.235 where: short stacking energy: -54.543 Base-Backbone interact. energy: 0.757 local terms energy: -74.521464 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 7.383 (S_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: 73 Temperature: 1.285714 Total energy: -172.547171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.547171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.566685 (E_RNA) where: Base-Base interactions energy: -102.634 where: short stacking energy: -44.461 Base-Backbone interact. energy: -0.213 local terms energy: -79.720093 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -161.965065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.965065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.105439 (E_RNA) where: Base-Base interactions energy: -102.537 where: short stacking energy: -38.601 Base-Backbone interact. energy: -0.420 local terms energy: -65.149220 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 6.140 (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: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -286.117758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.117758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.785638 (E_RNA) where: Base-Base interactions energy: -191.321 where: short stacking energy: -79.211 Base-Backbone interact. energy: -1.184 local terms energy: -98.281090 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -272.139452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.139452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.887135 (E_RNA) where: Base-Base interactions energy: -183.708 where: short stacking energy: -77.698 Base-Backbone interact. energy: -0.558 local terms energy: -94.621100 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 6.748 (S_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: 74 Temperature: 1.028571 Total energy: -270.597743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.597743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.923010 (E_RNA) where: Base-Base interactions energy: -178.934 where: short stacking energy: -74.358 Base-Backbone interact. energy: 0.344 local terms energy: -96.332701 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 4.325 (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: 4 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -231.267939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.267939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.878320 (E_RNA) where: Base-Base interactions energy: -153.219 where: short stacking energy: -69.456 Base-Backbone interact. energy: -0.721 local terms energy: -81.937706 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -226.511495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.511495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.256592 (E_RNA) where: Base-Base interactions energy: -155.466 where: short stacking energy: -65.941 Base-Backbone interact. energy: -1.057 local terms energy: -79.733844 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 9.745 (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: 1 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -178.790357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.790357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.480415 (E_RNA) where: Base-Base interactions energy: -120.503 where: short stacking energy: -53.974 Base-Backbone interact. energy: -0.407 local terms energy: -65.570952 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 7.690 (S_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: 1.285714 Total energy: -175.139400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.139400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.945033 (E_RNA) where: Base-Base interactions energy: -112.220 where: short stacking energy: -45.094 Base-Backbone interact. energy: 0.390 local terms energy: -70.115077 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 6.806 (S_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: 74 Temperature: 1.350000 Total energy: -176.293837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.293837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.722355 (E_RNA) where: Base-Base interactions energy: -122.617 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.584 local terms energy: -60.520671 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: 7.429 (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: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -279.181077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.181077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.832465 (E_RNA) where: Base-Base interactions energy: -187.493 where: short stacking energy: -73.488 Base-Backbone interact. energy: -1.261 local terms energy: -94.077865 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 3.651 (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: 8 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -270.195616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.195616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.662277 (E_RNA) where: Base-Base interactions energy: -190.937 where: short stacking energy: -82.447 Base-Backbone interact. energy: 0.692 local terms energy: -89.417144 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 9.467 (S_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: 75 Temperature: 1.028571 Total energy: -270.244860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.244860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.952889 (E_RNA) where: Base-Base interactions energy: -181.862 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.102 local terms energy: -92.989124 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -239.412482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.412482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.988730 (E_RNA) where: Base-Base interactions energy: -156.710 where: short stacking energy: -60.759 Base-Backbone interact. energy: -1.729 local terms energy: -85.549276 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 4.576 (S_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: 75 Temperature: 1.157143 Total energy: -239.891569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.891569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.026226 (E_RNA) where: Base-Base interactions energy: -170.154 where: short stacking energy: -66.191 Base-Backbone interact. energy: -0.118 local terms energy: -79.754398 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 10.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -179.657251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.657251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.220962 (E_RNA) where: Base-Base interactions energy: -113.645 where: short stacking energy: -45.854 Base-Backbone interact. energy: -0.460 local terms energy: -73.116194 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -189.979611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.979611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.691073 (E_RNA) where: Base-Base interactions energy: -124.184 where: short stacking energy: -55.581 Base-Backbone interact. energy: -0.113 local terms energy: -72.393812 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 6.711 (S_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: 75 Temperature: 1.350000 Total energy: -169.683899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.683899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.208968 (E_RNA) where: Base-Base interactions energy: -113.477 where: short stacking energy: -45.004 Base-Backbone interact. energy: -0.491 local terms energy: -62.240875 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 6.525 (S_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: 76 Temperature: 0.900000 Total energy: -278.303281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.303281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.163342 (E_RNA) where: Base-Base interactions energy: -187.736 where: short stacking energy: -82.008 Base-Backbone interact. energy: 0.637 local terms energy: -97.064459 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 5.860 (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: 8 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -257.849199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.849199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.928823 (E_RNA) where: Base-Base interactions energy: -177.858 where: short stacking energy: -73.934 Base-Backbone interact. energy: -0.820 local terms energy: -87.250693 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -282.412206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.412206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.463557 (E_RNA) where: Base-Base interactions energy: -191.679 where: short stacking energy: -85.659 Base-Backbone interact. energy: 2.354 local terms energy: -98.137757 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -247.701053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.701053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.969198 (E_RNA) where: Base-Base interactions energy: -169.071 where: short stacking energy: -70.639 Base-Backbone interact. energy: -1.173 local terms energy: -80.725843 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -21.116 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -236.258173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.258173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.251727 (E_RNA) where: Base-Base interactions energy: -160.959 where: short stacking energy: -55.456 Base-Backbone interact. energy: 0.269 local terms energy: -83.561457 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 7.994 (S_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: 1.221429 Total energy: -194.414979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.414979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.129160 (E_RNA) where: Base-Base interactions energy: -121.837 where: short stacking energy: -54.564 Base-Backbone interact. energy: -1.126 local terms energy: -80.165878 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 8.714 (S_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: 76 Temperature: 1.285714 Total energy: -176.321954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.321954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.884270 (E_RNA) where: Base-Base interactions energy: -123.850 where: short stacking energy: -46.903 Base-Backbone interact. energy: -0.743 local terms energy: -61.291257 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 9.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -195.501706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.501706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.382754 (E_RNA) where: Base-Base interactions energy: -133.113 where: short stacking energy: -58.633 Base-Backbone interact. energy: -0.052 local terms energy: -69.217379 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -271.704847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.704847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.632859 (E_RNA) where: Base-Base interactions energy: -181.428 where: short stacking energy: -81.975 Base-Backbone interact. energy: -0.486 local terms energy: -93.719104 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 3.928 (S_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: 77 Temperature: 0.964286 Total energy: -283.219716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.219716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.139752 (E_RNA) where: Base-Base interactions energy: -192.248 where: short stacking energy: -85.791 Base-Backbone interact. energy: -1.181 local terms energy: -95.710566 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 5.920 (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: 8 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -248.102083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.102083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.654828 (E_RNA) where: Base-Base interactions energy: -175.610 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.661 local terms energy: -78.384211 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 6.553 (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: 4 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -255.411976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.411976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.791436 (E_RNA) where: Base-Base interactions energy: -171.909 where: short stacking energy: -78.582 Base-Backbone interact. energy: 0.915 local terms energy: -88.796825 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 4.379 (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: 3 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -252.838512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.838512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.417002 (E_RNA) where: Base-Base interactions energy: -175.746 where: short stacking energy: -83.845 Base-Backbone interact. energy: -0.632 local terms energy: -85.039815 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -203.553534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.553534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.770066 (E_RNA) where: Base-Base interactions energy: -133.212 where: short stacking energy: -55.261 Base-Backbone interact. energy: -0.248 local terms energy: -79.309236 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 9.217 (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: 5 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -182.846648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.846648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.135389 (E_RNA) where: Base-Base interactions energy: -130.899 where: short stacking energy: -58.490 Base-Backbone interact. energy: -0.112 local terms energy: -59.124354 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -10.302 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -178.632950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.632950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.321895 (E_RNA) where: Base-Base interactions energy: -132.746 where: short stacking energy: -61.122 Base-Backbone interact. energy: -0.040 local terms energy: -51.535905 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -1.524 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -298.410493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.410493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.081728 (E_RNA) where: Base-Base interactions energy: -202.405 where: short stacking energy: -93.133 Base-Backbone interact. energy: -0.575 local terms energy: -101.101904 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -267.941523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.941523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.819099 (E_RNA) where: Base-Base interactions energy: -179.809 where: short stacking energy: -78.519 Base-Backbone interact. energy: -0.573 local terms energy: -92.437425 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -258.622205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.622205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.364108 (E_RNA) where: Base-Base interactions energy: -173.721 where: short stacking energy: -77.157 Base-Backbone interact. energy: -0.507 local terms energy: -89.136336 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -251.956108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.956108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.838259 (E_RNA) where: Base-Base interactions energy: -180.701 where: short stacking energy: -75.866 Base-Backbone interact. energy: -0.942 local terms energy: -78.194743 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 7.882 (S_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: 78 Temperature: 1.157143 Total energy: -237.052958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.052958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.153718 (E_RNA) where: Base-Base interactions energy: -163.917 where: short stacking energy: -68.119 Base-Backbone interact. energy: -0.100 local terms energy: -82.136504 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -198.947653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.947653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.812425 (E_RNA) where: Base-Base interactions energy: -137.811 where: short stacking energy: -59.076 Base-Backbone interact. energy: -0.291 local terms energy: -68.710376 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -190.616575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.616575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.221870 (E_RNA) where: Base-Base interactions energy: -111.464 where: short stacking energy: -52.288 Base-Backbone interact. energy: -0.339 local terms energy: -82.419339 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 3.605 (S_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: 1.350000 Total energy: -181.432640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.432640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.706558 (E_RNA) where: Base-Base interactions energy: -125.971 where: short stacking energy: -49.889 Base-Backbone interact. energy: -0.260 local terms energy: -61.475442 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 6.274 (S_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: 79 Temperature: 0.900000 Total energy: -289.346799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.346799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.415905 (E_RNA) where: Base-Base interactions energy: -200.115 where: short stacking energy: -85.097 Base-Backbone interact. energy: 1.688 local terms energy: -94.988790 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 4.069 (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: 4 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -264.819652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.819652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.589770 (E_RNA) where: Base-Base interactions energy: -179.486 where: short stacking energy: -78.773 Base-Backbone interact. energy: -0.662 local terms energy: -88.442029 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 3.770 (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: 79 Temperature: 1.028571 Total energy: -265.041692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.041692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.521765 (E_RNA) where: Base-Base interactions energy: -176.308 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.784 local terms energy: -91.430337 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -266.727041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.727041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.878944 (E_RNA) where: Base-Base interactions energy: -190.249 where: short stacking energy: -79.309 Base-Backbone interact. energy: -0.441 local terms energy: -84.188325 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -250.365729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.365729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.105279 (E_RNA) where: Base-Base interactions energy: -181.768 where: short stacking energy: -81.225 Base-Backbone interact. energy: 1.902 local terms energy: -79.239769 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 8.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -167.657309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.657309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.132320 (E_RNA) where: Base-Base interactions energy: -112.537 where: short stacking energy: -55.261 Base-Backbone interact. energy: 0.724 local terms energy: -62.319191 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 6.475 (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: 7 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -192.459066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.459066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.732566 (E_RNA) where: Base-Base interactions energy: -127.227 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.391 local terms energy: -73.114835 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 8.273 (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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -177.871568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.871568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.539754 (E_RNA) where: Base-Base interactions energy: -133.003 where: short stacking energy: -53.762 Base-Backbone interact. energy: -0.274 local terms energy: -53.262821 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: 1.745 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 8.668 (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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -267.014132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.014132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.835984 (E_RNA) where: Base-Base interactions energy: -188.325 where: short stacking energy: -84.181 Base-Backbone interact. energy: -1.510 local terms energy: -82.001067 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 4.822 (S_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: 80 Temperature: 0.964286 Total energy: -282.095244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.095244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.293243 (E_RNA) where: Base-Base interactions energy: -190.067 where: short stacking energy: -84.419 Base-Backbone interact. energy: -0.565 local terms energy: -95.661441 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 4.198 (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: 8 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -271.123352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.123352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.639167 (E_RNA) where: Base-Base interactions energy: -188.242 where: short stacking energy: -82.568 Base-Backbone interact. energy: 0.742 local terms energy: -91.138466 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 7.516 (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: 2 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -235.457575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.457575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.812598 (E_RNA) where: Base-Base interactions energy: -153.873 where: short stacking energy: -61.493 Base-Backbone interact. energy: -1.885 local terms energy: -84.054583 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -246.348332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.348332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.159674 (E_RNA) where: Base-Base interactions energy: -176.557 where: short stacking energy: -72.757 Base-Backbone interact. energy: -0.331 local terms energy: -75.272225 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 5.811 (S_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: 80 Temperature: 1.221429 Total energy: -171.793612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.793612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.659852 (E_RNA) where: Base-Base interactions energy: -105.282 where: short stacking energy: -54.262 Base-Backbone interact. energy: -0.064 local terms energy: -76.313763 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 9.866 (S_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: 80 Temperature: 1.285714 Total energy: -186.024621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.024621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.926582 (E_RNA) where: Base-Base interactions energy: -126.377 where: short stacking energy: -52.174 Base-Backbone interact. energy: 2.847 local terms energy: -69.397140 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -12.096 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 6.902 (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: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -143.830719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.830719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.777822 (E_RNA) where: Base-Base interactions energy: -98.447 where: short stacking energy: -45.364 Base-Backbone interact. energy: -1.272 local terms energy: -52.059245 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -10.613 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -259.258872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.258872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.541974 (E_RNA) where: Base-Base interactions energy: -177.662 where: short stacking energy: -83.561 Base-Backbone interact. energy: -0.718 local terms energy: -87.161549 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 6.283 (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: 6 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -280.885148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.885148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.504105 (E_RNA) where: Base-Base interactions energy: -189.649 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.582 local terms energy: -94.273615 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -270.335763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.335763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.528719 (E_RNA) where: Base-Base interactions energy: -187.327 where: short stacking energy: -80.325 Base-Backbone interact. energy: 0.324 local terms energy: -90.526096 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 7.193 (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: 3 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -249.657503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.657503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.182854 (E_RNA) where: Base-Base interactions energy: -185.079 where: short stacking energy: -77.520 Base-Backbone interact. energy: 0.458 local terms energy: -72.561314 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -8.228 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -238.761553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.761553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.837447 (E_RNA) where: Base-Base interactions energy: -164.211 where: short stacking energy: -68.645 Base-Backbone interact. energy: -0.426 local terms energy: -80.200351 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -10.816 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -228.268321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.268321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.518565 (E_RNA) where: Base-Base interactions energy: -161.422 where: short stacking energy: -72.144 Base-Backbone interact. energy: -0.947 local terms energy: -72.149506 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -156.666897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.666897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.767188 (E_RNA) where: Base-Base interactions energy: -101.481 where: short stacking energy: -51.981 Base-Backbone interact. energy: -0.152 local terms energy: -64.134518 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 9.100 (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: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -151.795127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.795127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.751655 (E_RNA) where: Base-Base interactions energy: -98.916 where: short stacking energy: -49.888 Base-Backbone interact. energy: -0.131 local terms energy: -57.703822 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -9.244 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 4.957 (S_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: 82 Temperature: 0.900000 Total energy: -288.309297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.309297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.742699 (E_RNA) where: Base-Base interactions energy: -190.096 where: short stacking energy: -79.789 Base-Backbone interact. energy: -1.001 local terms energy: -100.645777 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 3.433 (S_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: 82 Temperature: 0.964286 Total energy: -259.361516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.361516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.925597 (E_RNA) where: Base-Base interactions energy: -167.772 where: short stacking energy: -72.794 Base-Backbone interact. energy: -1.414 local terms energy: -95.739032 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -260.069716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.069716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.744183 (E_RNA) where: Base-Base interactions energy: -182.781 where: short stacking energy: -76.351 Base-Backbone interact. energy: -0.601 local terms energy: -90.362669 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 13.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -259.146796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.146796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.087122 (E_RNA) where: Base-Base interactions energy: -183.436 where: short stacking energy: -72.118 Base-Backbone interact. energy: -0.346 local terms energy: -81.305869 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 5.940 (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: 7 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -208.675975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.675975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.406435 (E_RNA) where: Base-Base interactions energy: -149.445 where: short stacking energy: -59.401 Base-Backbone interact. energy: -0.412 local terms energy: -67.549165 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 8.730 (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: 2 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -253.263036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.263036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.563112 (E_RNA) where: Base-Base interactions energy: -185.564 where: short stacking energy: -77.867 Base-Backbone interact. energy: 1.107 local terms energy: -73.106209 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -10.400 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -150.060541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.060541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.529080 (E_RNA) where: Base-Base interactions energy: -102.836 where: short stacking energy: -44.664 Base-Backbone interact. energy: -0.415 local terms energy: -57.278860 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 10.469 (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: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -161.170030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.170030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.582738 (E_RNA) where: Base-Base interactions energy: -98.644 where: short stacking energy: -51.294 Base-Backbone interact. energy: -0.846 local terms energy: -72.092208 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 10.413 (S_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: 83 Temperature: 0.900000 Total energy: -284.690685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.690685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.962979 (E_RNA) where: Base-Base interactions energy: -188.896 where: short stacking energy: -82.310 Base-Backbone interact. energy: -1.098 local terms energy: -97.968909 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -270.391450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.391450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.568469 (E_RNA) where: Base-Base interactions energy: -183.449 where: short stacking energy: -67.256 Base-Backbone interact. energy: -1.185 local terms energy: -93.934707 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -267.357781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.357781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.137720 (E_RNA) where: Base-Base interactions energy: -188.237 where: short stacking energy: -74.332 Base-Backbone interact. energy: -0.608 local terms energy: -83.292455 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -258.406994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.406994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.292799 (E_RNA) where: Base-Base interactions energy: -189.877 where: short stacking energy: -67.977 Base-Backbone interact. energy: -0.558 local terms energy: -75.857445 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 7.886 (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: 7 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -202.484223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.484223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.655954 (E_RNA) where: Base-Base interactions energy: -139.562 where: short stacking energy: -55.742 Base-Backbone interact. energy: -1.180 local terms energy: -67.914918 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -251.531475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.531475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.429439 (E_RNA) where: Base-Base interactions energy: -171.880 where: short stacking energy: -65.611 Base-Backbone interact. energy: -0.119 local terms energy: -83.430537 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -174.862824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.862824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.630779 (E_RNA) where: Base-Base interactions energy: -120.808 where: short stacking energy: -57.237 Base-Backbone interact. energy: -0.915 local terms energy: -61.907811 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 8.768 (S_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: 1.350000 Total energy: -157.159165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.159165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.963747 (E_RNA) where: Base-Base interactions energy: -96.102 where: short stacking energy: -36.455 Base-Backbone interact. energy: -0.301 local terms energy: -69.560532 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 8.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -281.241846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.241846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.296749 (E_RNA) where: Base-Base interactions energy: -191.891 where: short stacking energy: -75.998 Base-Backbone interact. energy: -0.583 local terms energy: -92.822766 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -274.827352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.827352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.500388 (E_RNA) where: Base-Base interactions energy: -190.706 where: short stacking energy: -72.367 Base-Backbone interact. energy: -0.980 local terms energy: -92.814128 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 9.673 (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: 3 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -258.975643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.975643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.149983 (E_RNA) where: Base-Base interactions energy: -180.711 where: short stacking energy: -71.516 Base-Backbone interact. energy: -1.365 local terms energy: -84.073528 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 7.174 (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: 4 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -258.103988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.103988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.735352 (E_RNA) where: Base-Base interactions energy: -173.880 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.775 local terms energy: -90.081079 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -270.509868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.509868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.085671 (E_RNA) where: Base-Base interactions energy: -185.261 where: short stacking energy: -76.164 Base-Backbone interact. energy: 0.199 local terms energy: -89.023391 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -204.731232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.731232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.821955 (E_RNA) where: Base-Base interactions energy: -139.877 where: short stacking energy: -46.831 Base-Backbone interact. energy: -0.413 local terms energy: -68.531784 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -189.553304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.553304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.832954 (E_RNA) where: Base-Base interactions energy: -133.548 where: short stacking energy: -60.262 Base-Backbone interact. energy: -0.134 local terms energy: -61.151033 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -134.555401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.555401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.688611 (E_RNA) where: Base-Base interactions energy: -91.456 where: short stacking energy: -34.514 Base-Backbone interact. energy: -0.633 local terms energy: -54.599988 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: 0.517 Dist. restrs. and SS energy: 12.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -288.229255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.229255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.162431 (E_RNA) where: Base-Base interactions energy: -192.297 where: short stacking energy: -90.010 Base-Backbone interact. energy: -0.854 local terms energy: -98.011349 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -25.623 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: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -274.304912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.304912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.675428 (E_RNA) where: Base-Base interactions energy: -192.404 where: short stacking energy: -74.760 Base-Backbone interact. energy: -1.092 local terms energy: -88.179025 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 7.371 (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: 3 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -266.449460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.449460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.530907 (E_RNA) where: Base-Base interactions energy: -183.702 where: short stacking energy: -78.870 Base-Backbone interact. energy: -0.505 local terms energy: -88.323556 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -255.815747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.815747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.208349 (E_RNA) where: Base-Base interactions energy: -172.752 where: short stacking energy: -73.049 Base-Backbone interact. energy: -0.514 local terms energy: -87.942092 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -20.983 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -243.329254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.329254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.422491 (E_RNA) where: Base-Base interactions energy: -175.273 where: short stacking energy: -69.465 Base-Backbone interact. energy: -0.022 local terms energy: -74.128257 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -208.760026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.760026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.823415 (E_RNA) where: Base-Base interactions energy: -139.308 where: short stacking energy: -64.742 Base-Backbone interact. energy: -0.263 local terms energy: -75.253189 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -176.148888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.148888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.323341 (E_RNA) where: Base-Base interactions energy: -119.941 where: short stacking energy: -56.006 Base-Backbone interact. energy: 1.998 local terms energy: -69.380344 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 11.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -137.468542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.468542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.686144 (E_RNA) where: Base-Base interactions energy: -77.640 where: short stacking energy: -44.759 Base-Backbone interact. energy: 0.766 local terms energy: -69.812256 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -285.062095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.062095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.437734 (E_RNA) where: Base-Base interactions energy: -192.781 where: short stacking energy: -78.204 Base-Backbone interact. energy: -2.897 local terms energy: -95.760193 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 6.376 (S_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: 86 Temperature: 0.964286 Total energy: -287.493534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.493534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.499868 (E_RNA) where: Base-Base interactions energy: -194.293 where: short stacking energy: -85.789 Base-Backbone interact. energy: -0.447 local terms energy: -96.760066 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -242.927298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.927298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.104861 (E_RNA) where: Base-Base interactions energy: -170.677 where: short stacking energy: -55.233 Base-Backbone interact. energy: -1.047 local terms energy: -77.380708 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 6.178 (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: 2 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -233.277227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.277227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.538082 (E_RNA) where: Base-Base interactions energy: -168.323 where: short stacking energy: -67.914 Base-Backbone interact. energy: 3.491 local terms energy: -72.705962 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -240.650139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.650139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.880832 (E_RNA) where: Base-Base interactions energy: -163.973 where: short stacking energy: -76.034 Base-Backbone interact. energy: -1.352 local terms energy: -80.556647 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 5.231 (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: 7 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -212.109721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.109721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.791091 (E_RNA) where: Base-Base interactions energy: -141.460 where: short stacking energy: -72.338 Base-Backbone interact. energy: -0.867 local terms energy: -75.464480 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -184.162437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.162437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.279306 (E_RNA) where: Base-Base interactions energy: -126.393 where: short stacking energy: -54.384 Base-Backbone interact. energy: -0.705 local terms energy: -63.180903 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -2.704 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -145.268022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.268022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.816250 (E_RNA) where: Base-Base interactions energy: -86.513 where: short stacking energy: -31.966 Base-Backbone interact. energy: -0.344 local terms energy: -65.960037 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 7.548 (S_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: 87 Temperature: 0.900000 Total energy: -284.555050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.555050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.052931 (E_RNA) where: Base-Base interactions energy: -198.150 where: short stacking energy: -86.239 Base-Backbone interact. energy: -0.645 local terms energy: -91.257225 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -259.485111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.485111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.554130 (E_RNA) where: Base-Base interactions energy: -179.485 where: short stacking energy: -73.101 Base-Backbone interact. energy: 0.581 local terms energy: -87.649644 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -255.289442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.289442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.617572 (E_RNA) where: Base-Base interactions energy: -172.354 where: short stacking energy: -73.734 Base-Backbone interact. energy: -0.577 local terms energy: -86.685723 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -248.125759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.125759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.633012 (E_RNA) where: Base-Base interactions energy: -173.274 where: short stacking energy: -66.896 Base-Backbone interact. energy: -0.506 local terms energy: -77.852139 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -241.400861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.400861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.314379 (E_RNA) where: Base-Base interactions energy: -163.844 where: short stacking energy: -70.229 Base-Backbone interact. energy: 0.736 local terms energy: -84.206075 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -21.376 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: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -200.722716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.722716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.268647 (E_RNA) where: Base-Base interactions energy: -130.768 where: short stacking energy: -57.321 Base-Backbone interact. energy: 0.452 local terms energy: -74.952387 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 4.546 (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: 87 Temperature: 1.285714 Total energy: -209.336013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.336013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.675253 (E_RNA) where: Base-Base interactions energy: -132.196 where: short stacking energy: -53.346 Base-Backbone interact. energy: -0.060 local terms energy: -83.418853 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 6.339 (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: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -151.717067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.717067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.363236 (E_RNA) where: Base-Base interactions energy: -90.994 where: short stacking energy: -51.727 Base-Backbone interact. energy: 0.547 local terms energy: -68.916383 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -286.803208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.803208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.504071 (E_RNA) where: Base-Base interactions energy: -196.773 where: short stacking energy: -89.570 Base-Backbone interact. energy: -1.040 local terms energy: -94.690905 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 5.701 (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: 3 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -260.863862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.863862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.294014 (E_RNA) where: Base-Base interactions energy: -178.987 where: short stacking energy: -72.401 Base-Backbone interact. energy: -1.172 local terms energy: -88.135192 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 7.430 (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: 6 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -271.172221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.172221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.971720 (E_RNA) where: Base-Base interactions energy: -189.967 where: short stacking energy: -79.393 Base-Backbone interact. energy: -1.406 local terms energy: -84.598623 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 4.799 (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: 4 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -251.480840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.480840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.411459 (E_RNA) where: Base-Base interactions energy: -171.940 where: short stacking energy: -74.492 Base-Backbone interact. energy: -0.813 local terms energy: -82.658107 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 3.931 (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: 1 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -198.814009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.814009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.286122 (E_RNA) where: Base-Base interactions energy: -120.779 where: short stacking energy: -54.660 Base-Backbone interact. energy: -0.199 local terms energy: -86.307877 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -215.855987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.855987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.830521 (E_RNA) where: Base-Base interactions energy: -143.750 where: short stacking energy: -66.977 Base-Backbone interact. energy: 0.519 local terms energy: -81.599260 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 8.975 (S_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: 88 Temperature: 1.285714 Total energy: -173.567174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.567174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.224975 (E_RNA) where: Base-Base interactions energy: -107.270 where: short stacking energy: -49.312 Base-Backbone interact. energy: -0.424 local terms energy: -72.531503 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 6.658 (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: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -131.194816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.194816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.285593 (E_RNA) where: Base-Base interactions energy: -83.269 where: short stacking energy: -28.236 Base-Backbone interact. energy: 3.115 local terms energy: -56.130983 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 5.091 (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: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -290.600538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.600538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.933628 (E_RNA) where: Base-Base interactions energy: -200.344 where: short stacking energy: -92.891 Base-Backbone interact. energy: -0.266 local terms energy: -95.324275 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -269.854904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.854904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.963806 (E_RNA) where: Base-Base interactions energy: -182.814 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.966 local terms energy: -91.184325 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 5.109 (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: 3 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -248.655170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.655170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.392651 (E_RNA) where: Base-Base interactions energy: -177.985 where: short stacking energy: -70.022 Base-Backbone interact. energy: 0.624 local terms energy: -77.031793 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -255.140681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.140681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.280573 (E_RNA) where: Base-Base interactions energy: -176.560 where: short stacking energy: -80.132 Base-Backbone interact. energy: 0.665 local terms energy: -85.384910 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -198.741876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.741876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.751960 (E_RNA) where: Base-Base interactions energy: -127.656 where: short stacking energy: -63.525 Base-Backbone interact. energy: -0.273 local terms energy: -74.823704 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -211.657445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.657445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.290976 (E_RNA) where: Base-Base interactions energy: -147.642 where: short stacking energy: -63.055 Base-Backbone interact. energy: -0.272 local terms energy: -69.377458 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 5.634 (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: 7 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -182.384735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.384735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.480838 (E_RNA) where: Base-Base interactions energy: -118.328 where: short stacking energy: -54.829 Base-Backbone interact. energy: -0.264 local terms energy: -71.888411 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -157.949029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.949029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.713863 (E_RNA) where: Base-Base interactions energy: -101.013 where: short stacking energy: -39.939 Base-Backbone interact. energy: -0.144 local terms energy: -63.557238 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 6.765 (S_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: 90 Temperature: 0.900000 Total energy: -276.730064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.730064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.210419 (E_RNA) where: Base-Base interactions energy: -189.794 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.064 local terms energy: -92.352296 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 5.480 (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: 90 Temperature: 0.964286 Total energy: -282.338969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.338969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.392568 (E_RNA) where: Base-Base interactions energy: -200.160 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.619 local terms energy: -89.614229 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -260.496918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.496918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.571549 (E_RNA) where: Base-Base interactions energy: -178.020 where: short stacking energy: -74.468 Base-Backbone interact. energy: -0.473 local terms energy: -89.078476 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -252.002960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.002960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.925118 (E_RNA) where: Base-Base interactions energy: -170.282 where: short stacking energy: -81.050 Base-Backbone interact. energy: -0.460 local terms energy: -87.183031 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 5.922 (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: 2 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -221.010728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.010728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.250766 (E_RNA) where: Base-Base interactions energy: -151.137 where: short stacking energy: -57.765 Base-Backbone interact. energy: -0.623 local terms energy: -78.490792 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 9.240 (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: 1 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -209.949621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.949621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.913863 (E_RNA) where: Base-Base interactions energy: -132.928 where: short stacking energy: -63.271 Base-Backbone interact. energy: -0.170 local terms energy: -82.815519 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 5.964 (S_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: 1.285714 Total energy: -170.127048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.127048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.345007 (E_RNA) where: Base-Base interactions energy: -116.047 where: short stacking energy: -48.541 Base-Backbone interact. energy: -0.519 local terms energy: -59.779407 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -169.351862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.351862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.650030 (E_RNA) where: Base-Base interactions energy: -111.784 where: short stacking energy: -40.912 Base-Backbone interact. energy: -0.307 local terms energy: -65.559624 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 8.298 (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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -276.453503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.453503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.169600 (E_RNA) where: Base-Base interactions energy: -185.324 where: short stacking energy: -75.842 Base-Backbone interact. energy: -0.531 local terms energy: -95.314719 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -19.359 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: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -265.468014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.468014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.044862 (E_RNA) where: Base-Base interactions energy: -181.395 where: short stacking energy: -79.077 Base-Backbone interact. energy: -0.375 local terms energy: -96.275376 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 12.577 (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: 3 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -262.290608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.290608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.905716 (E_RNA) where: Base-Base interactions energy: -177.397 where: short stacking energy: -71.722 Base-Backbone interact. energy: -1.082 local terms energy: -90.426728 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 6.615 (S_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: 1.092857 Total energy: -249.419463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.419463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.570403 (E_RNA) where: Base-Base interactions energy: -177.621 where: short stacking energy: -81.239 Base-Backbone interact. energy: -0.485 local terms energy: -78.464090 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 7.151 (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: 91 Temperature: 1.157143 Total energy: -229.570877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.570877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.608904 (E_RNA) where: Base-Base interactions energy: -157.191 where: short stacking energy: -57.537 Base-Backbone interact. energy: -1.069 local terms energy: -78.348705 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 7.038 (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: 1 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -206.697331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.697331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.826805 (E_RNA) where: Base-Base interactions energy: -145.410 where: short stacking energy: -69.074 Base-Backbone interact. energy: -0.247 local terms energy: -64.169526 where: bonds (distance) C4'-P energy: -3.200 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -12.531 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: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -160.964105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.964105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.071118 (E_RNA) where: Base-Base interactions energy: -105.875 where: short stacking energy: -39.912 Base-Backbone interact. energy: -0.885 local terms energy: -62.311488 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -3.450 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: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -178.400438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.400438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.053951 (E_RNA) where: Base-Base interactions energy: -120.609 where: short stacking energy: -54.681 Base-Backbone interact. energy: 1.127 local terms energy: -65.571463 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -278.795127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.795127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.563065 (E_RNA) where: Base-Base interactions energy: -190.867 where: short stacking energy: -76.614 Base-Backbone interact. energy: -0.374 local terms energy: -95.322618 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 7.768 (S_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: 92 Temperature: 0.964286 Total energy: -275.123749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.123749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.202931 (E_RNA) where: Base-Base interactions energy: -195.953 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.503 local terms energy: -82.747172 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -262.692495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.692495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.166942 (E_RNA) where: Base-Base interactions energy: -181.472 where: short stacking energy: -78.836 Base-Backbone interact. energy: -0.959 local terms energy: -88.735829 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 8.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -248.923797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.923797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.366074 (E_RNA) where: Base-Base interactions energy: -163.642 where: short stacking energy: -85.354 Base-Backbone interact. energy: -1.165 local terms energy: -90.559476 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -231.749296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.749296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.678293 (E_RNA) where: Base-Base interactions energy: -163.124 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.824 local terms energy: -75.730818 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -196.136798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.136798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.418561 (E_RNA) where: Base-Base interactions energy: -135.792 where: short stacking energy: -56.595 Base-Backbone interact. energy: -0.684 local terms energy: -68.942742 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 9.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -192.975220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.975220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.412509 (E_RNA) where: Base-Base interactions energy: -131.248 where: short stacking energy: -59.082 Base-Backbone interact. energy: -0.548 local terms energy: -67.616624 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 6.437 (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: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -154.206073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.206073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.054288 (E_RNA) where: Base-Base interactions energy: -102.233 where: short stacking energy: -39.287 Base-Backbone interact. energy: -0.702 local terms energy: -57.119507 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 5.848 (S_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: -275.440161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.440161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.892910 (E_RNA) where: Base-Base interactions energy: -189.063 where: short stacking energy: -80.885 Base-Backbone interact. energy: -1.688 local terms energy: -91.142585 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 6.453 (S_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: 93 Temperature: 0.964286 Total energy: -279.728321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.728321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.531336 (E_RNA) where: Base-Base interactions energy: -190.743 where: short stacking energy: -77.894 Base-Backbone interact. energy: -0.327 local terms energy: -92.461597 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 3.803 (S_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: 93 Temperature: 1.028571 Total energy: -254.567958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.567958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.228563 (E_RNA) where: Base-Base interactions energy: -170.425 where: short stacking energy: -68.027 Base-Backbone interact. energy: -0.779 local terms energy: -89.024711 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -255.286333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.286333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.669562 (E_RNA) where: Base-Base interactions energy: -167.509 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.474 local terms energy: -93.687072 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -266.515106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.515106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.136895 (E_RNA) where: Base-Base interactions energy: -187.325 where: short stacking energy: -87.065 Base-Backbone interact. energy: -0.924 local terms energy: -84.887137 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -215.062835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.062835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.737954 (E_RNA) where: Base-Base interactions energy: -144.850 where: short stacking energy: -58.401 Base-Backbone interact. energy: -0.132 local terms energy: -78.755869 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -178.088526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.088526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.843544 (E_RNA) where: Base-Base interactions energy: -114.053 where: short stacking energy: -56.153 Base-Backbone interact. energy: -0.359 local terms energy: -69.431659 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 5.755 (S_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: 93 Temperature: 1.350000 Total energy: -174.680214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.680214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.804644 (E_RNA) where: Base-Base interactions energy: -111.233 where: short stacking energy: -51.796 Base-Backbone interact. energy: -0.687 local terms energy: -68.885405 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -281.597375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.597375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.991567 (E_RNA) where: Base-Base interactions energy: -200.017 where: short stacking energy: -83.919 Base-Backbone interact. energy: 1.045 local terms energy: -90.019745 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 7.394 (S_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: 94 Temperature: 0.964286 Total energy: -266.264884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.264884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.467498 (E_RNA) where: Base-Base interactions energy: -181.410 where: short stacking energy: -80.369 Base-Backbone interact. energy: -0.894 local terms energy: -87.163383 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -251.476299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.476299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.571174 (E_RNA) where: Base-Base interactions energy: -166.274 where: short stacking energy: -67.565 Base-Backbone interact. energy: -0.855 local terms energy: -89.442074 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -228.062958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.062958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.225202 (E_RNA) where: Base-Base interactions energy: -158.750 where: short stacking energy: -63.238 Base-Backbone interact. energy: -0.810 local terms energy: -74.665063 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -223.738286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.738286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.708152 (E_RNA) where: Base-Base interactions energy: -150.401 where: short stacking energy: -66.876 Base-Backbone interact. energy: -0.126 local terms energy: -77.181214 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 3.970 (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: 2 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -235.441556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.441556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.610893 (E_RNA) where: Base-Base interactions energy: -161.288 where: short stacking energy: -64.800 Base-Backbone interact. energy: 0.098 local terms energy: -81.421813 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -178.139137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.139137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.569356 (E_RNA) where: Base-Base interactions energy: -116.306 where: short stacking energy: -45.924 Base-Backbone interact. energy: -0.317 local terms energy: -71.946402 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 10.430 (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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -166.569190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.569190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.990607 (E_RNA) where: Base-Base interactions energy: -116.621 where: short stacking energy: -56.550 Base-Backbone interact. energy: -0.480 local terms energy: -57.889575 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 8.421 (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: 95 Temperature: 0.900000 Total energy: -274.859634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.859634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.390608 (E_RNA) where: Base-Base interactions energy: -187.669 where: short stacking energy: -80.238 Base-Backbone interact. energy: -0.445 local terms energy: -94.276854 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -272.300156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.300156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.931892 (E_RNA) where: Base-Base interactions energy: -191.273 where: short stacking energy: -85.046 Base-Backbone interact. energy: -1.204 local terms energy: -85.454275 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 5.632 (S_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: 95 Temperature: 1.028571 Total energy: -277.273050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.273050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.191514 (E_RNA) where: Base-Base interactions energy: -190.394 where: short stacking energy: -85.912 Base-Backbone interact. energy: -0.634 local terms energy: -90.163284 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -255.123396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.123396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.655046 (E_RNA) where: Base-Base interactions energy: -180.881 where: short stacking energy: -82.416 Base-Backbone interact. energy: -0.511 local terms energy: -79.263025 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 5.532 (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: 3 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -251.317574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.317574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.321624 (E_RNA) where: Base-Base interactions energy: -186.262 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.417 local terms energy: -70.642153 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -258.095101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.095101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.193486 (E_RNA) where: Base-Base interactions energy: -178.230 where: short stacking energy: -70.689 Base-Backbone interact. energy: -1.401 local terms energy: -82.561826 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -21.495 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: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -173.762477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.762477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.809839 (E_RNA) where: Base-Base interactions energy: -124.447 where: short stacking energy: -56.302 Base-Backbone interact. energy: -0.799 local terms energy: -61.563349 where: bonds (distance) C4'-P energy: -10.441 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 13.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -159.075209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.075209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.333117 (E_RNA) where: Base-Base interactions energy: -101.403 where: short stacking energy: -35.979 Base-Backbone interact. energy: -0.114 local terms energy: -65.816596 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -2.864 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -267.754900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.754900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.296934 (E_RNA) where: Base-Base interactions energy: -176.851 where: short stacking energy: -78.330 Base-Backbone interact. energy: -0.900 local terms energy: -94.546298 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -279.818964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.818964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.012342 (E_RNA) where: Base-Base interactions energy: -191.865 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.818 local terms energy: -95.329017 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 8.193 (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: 6 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -277.845771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.845771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.386226 (E_RNA) where: Base-Base interactions energy: -181.213 where: short stacking energy: -83.333 Base-Backbone interact. energy: -1.276 local terms energy: -102.896725 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 7.540 (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: 7 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -236.889796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.889796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.620389 (E_RNA) where: Base-Base interactions energy: -163.460 where: short stacking energy: -78.874 Base-Backbone interact. energy: -0.279 local terms energy: -77.880779 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 4.731 (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: 2 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -248.407022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.407022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.889957 (E_RNA) where: Base-Base interactions energy: -173.246 where: short stacking energy: -75.573 Base-Backbone interact. energy: -0.942 local terms energy: -76.702377 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 2.483 (S_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: 96 Temperature: 1.221429 Total energy: -239.963509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.963509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.476827 (E_RNA) where: Base-Base interactions energy: -164.921 where: short stacking energy: -69.902 Base-Backbone interact. energy: -0.189 local terms energy: -84.366122 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -166.757481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.757481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.774691 (E_RNA) where: Base-Base interactions energy: -114.009 where: short stacking energy: -46.545 Base-Backbone interact. energy: -0.239 local terms energy: -61.526693 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 9.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -169.663436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.663436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.750821 (E_RNA) where: Base-Base interactions energy: -108.655 where: short stacking energy: -42.472 Base-Backbone interact. energy: -0.062 local terms energy: -70.033747 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 9.087 (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: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -276.472242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.472242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.278518 (E_RNA) where: Base-Base interactions energy: -182.726 where: short stacking energy: -80.044 Base-Backbone interact. energy: -1.572 local terms energy: -98.980234 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -293.822117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.822117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.698298 (E_RNA) where: Base-Base interactions energy: -202.819 where: short stacking energy: -87.887 Base-Backbone interact. energy: -0.881 local terms energy: -98.998753 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 8.876 (S_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: 97 Temperature: 1.028571 Total energy: -283.695903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.695903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.228188 (E_RNA) where: Base-Base interactions energy: -189.216 where: short stacking energy: -83.653 Base-Backbone interact. energy: -1.234 local terms energy: -96.778115 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 3.532 (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: 7 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -249.930614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.930614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.097301 (E_RNA) where: Base-Base interactions energy: -178.060 where: short stacking energy: -80.761 Base-Backbone interact. energy: 0.500 local terms energy: -77.537589 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 5.167 (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: 2 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -230.313347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.313347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.058876 (E_RNA) where: Base-Base interactions energy: -154.645 where: short stacking energy: -62.853 Base-Backbone interact. energy: -0.357 local terms energy: -82.056467 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 6.746 (S_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: 97 Temperature: 1.221429 Total energy: -244.852233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.852233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.119107 (E_RNA) where: Base-Base interactions energy: -165.101 where: short stacking energy: -72.759 Base-Backbone interact. energy: -1.823 local terms energy: -85.195005 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 7.267 (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: 1 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -169.590385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.590385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.555844 (E_RNA) where: Base-Base interactions energy: -116.132 where: short stacking energy: -45.586 Base-Backbone interact. energy: 0.005 local terms energy: -61.429256 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -174.249708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.249708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.711005 (E_RNA) where: Base-Base interactions energy: -115.744 where: short stacking energy: -55.158 Base-Backbone interact. energy: -0.276 local terms energy: -63.691077 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -0.929 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -279.736601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.736601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.427933 (E_RNA) where: Base-Base interactions energy: -194.525 where: short stacking energy: -91.422 Base-Backbone interact. energy: -1.266 local terms energy: -90.637129 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 6.691 (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: 8 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -279.393372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.393372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.828605 (E_RNA) where: Base-Base interactions energy: -191.148 where: short stacking energy: -83.431 Base-Backbone interact. energy: -1.608 local terms energy: -96.072213 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 9.435 (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: 6 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -278.870401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.870401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.590231 (E_RNA) where: Base-Base interactions energy: -200.048 where: short stacking energy: -90.643 Base-Backbone interact. energy: 0.257 local terms energy: -83.799384 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -249.903253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.903253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.273262 (E_RNA) where: Base-Base interactions energy: -169.324 where: short stacking energy: -73.695 Base-Backbone interact. energy: -0.177 local terms energy: -84.772217 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -256.101929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.101929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.930291 (E_RNA) where: Base-Base interactions energy: -184.147 where: short stacking energy: -74.923 Base-Backbone interact. energy: -1.260 local terms energy: -78.523601 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -231.706522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.706522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.906137 (E_RNA) where: Base-Base interactions energy: -149.533 where: short stacking energy: -62.720 Base-Backbone interact. energy: -0.299 local terms energy: -85.074590 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -21.623 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: 5 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -189.366000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.366000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.335095 (E_RNA) where: Base-Base interactions energy: -120.186 where: short stacking energy: -44.180 Base-Backbone interact. energy: 1.025 local terms energy: -77.173430 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 6.969 (S_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: 98 Temperature: 1.350000 Total energy: -169.946957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.946957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.094428 (E_RNA) where: Base-Base interactions energy: -109.241 where: short stacking energy: -44.525 Base-Backbone interact. energy: 0.274 local terms energy: -67.127904 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -276.304428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.304428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.738166 (E_RNA) where: Base-Base interactions energy: -185.101 where: short stacking energy: -90.173 Base-Backbone interact. energy: -2.653 local terms energy: -94.983568 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -283.487679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.487679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.656068 (E_RNA) where: Base-Base interactions energy: -193.758 where: short stacking energy: -82.312 Base-Backbone interact. energy: -0.744 local terms energy: -94.154306 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -275.583251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.583251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.578738 (E_RNA) where: Base-Base interactions energy: -191.101 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.510 local terms energy: -92.967753 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -243.430187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.430187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.707289 (E_RNA) where: Base-Base interactions energy: -161.029 where: short stacking energy: -64.856 Base-Backbone interact. energy: -0.072 local terms energy: -86.605894 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -227.735180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.735180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.643457 (E_RNA) where: Base-Base interactions energy: -170.161 where: short stacking energy: -70.225 Base-Backbone interact. energy: -0.262 local terms energy: -63.220629 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 5.908 (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: 2 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -232.300406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.300406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.058021 (E_RNA) where: Base-Base interactions energy: -158.984 where: short stacking energy: -66.398 Base-Backbone interact. energy: -0.263 local terms energy: -80.811002 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -198.984495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.984495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.308449 (E_RNA) where: Base-Base interactions energy: -133.976 where: short stacking energy: -55.061 Base-Backbone interact. energy: -0.521 local terms energy: -72.811724 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -152.107892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.107892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.525187 (E_RNA) where: Base-Base interactions energy: -108.784 where: short stacking energy: -44.285 Base-Backbone interact. energy: -0.410 local terms energy: -59.330965 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 16.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -286.469926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.469926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.756292 (E_RNA) where: Base-Base interactions energy: -197.062 where: short stacking energy: -96.044 Base-Backbone interact. energy: -1.228 local terms energy: -94.465792 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 6.286 (S_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: 100 Temperature: 0.964286 Total energy: -272.215362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.215362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.505738 (E_RNA) where: Base-Base interactions energy: -183.334 where: short stacking energy: -82.789 Base-Backbone interact. energy: -1.177 local terms energy: -92.995112 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -236.993065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.993065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.329364 (E_RNA) where: Base-Base interactions energy: -158.085 where: short stacking energy: -69.758 Base-Backbone interact. energy: -0.866 local terms energy: -82.377607 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 4.336 (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: 8 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -267.005831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.005831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.152440 (E_RNA) where: Base-Base interactions energy: -184.657 where: short stacking energy: -84.111 Base-Backbone interact. energy: -2.205 local terms energy: -87.290401 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 7.147 (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: 3 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -243.049488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.049488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.932541 (E_RNA) where: Base-Base interactions energy: -171.342 where: short stacking energy: -72.016 Base-Backbone interact. energy: -1.191 local terms energy: -82.399687 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 11.883 (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: 100 Temperature: 1.221429 Total energy: -214.363953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.363953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.631343 (E_RNA) where: Base-Base interactions energy: -152.838 where: short stacking energy: -56.851 Base-Backbone interact. energy: -0.704 local terms energy: -68.090073 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 7.267 (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: 1 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -174.387808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.387808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.839802 (E_RNA) where: Base-Base interactions energy: -122.423 where: short stacking energy: -52.602 Base-Backbone interact. energy: 1.668 local terms energy: -58.084689 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: 2.239 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -191.151294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.151294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.353412 (E_RNA) where: Base-Base interactions energy: -134.762 where: short stacking energy: -64.947 Base-Backbone interact. energy: -0.523 local terms energy: -61.067832 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -290.121148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.121148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.568179 (E_RNA) where: Base-Base interactions energy: -188.299 where: short stacking energy: -99.338 Base-Backbone interact. energy: -0.701 local terms energy: -105.567650 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -271.270386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.270386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.972057 (E_RNA) where: Base-Base interactions energy: -189.246 where: short stacking energy: -78.766 Base-Backbone interact. energy: -1.132 local terms energy: -86.594398 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 5.702 (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: 7 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -275.913744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.913744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.028118 (E_RNA) where: Base-Base interactions energy: -187.983 where: short stacking energy: -80.297 Base-Backbone interact. energy: -0.064 local terms energy: -90.981090 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 3.114 (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: 8 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -263.872365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.872365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.496455 (E_RNA) where: Base-Base interactions energy: -193.293 where: short stacking energy: -80.010 Base-Backbone interact. energy: 0.830 local terms energy: -81.034105 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 9.624 (S_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: 101 Temperature: 1.157143 Total energy: -228.733115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.733115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.782984 (E_RNA) where: Base-Base interactions energy: -149.781 where: short stacking energy: -58.204 Base-Backbone interact. energy: 0.388 local terms energy: -89.389821 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -234.085390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.085390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.770834 (E_RNA) where: Base-Base interactions energy: -156.084 where: short stacking energy: -76.481 Base-Backbone interact. energy: -1.044 local terms energy: -81.643244 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -182.601930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.601930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.159770 (E_RNA) where: Base-Base interactions energy: -128.905 where: short stacking energy: -54.147 Base-Backbone interact. energy: -0.333 local terms energy: -58.921777 where: bonds (distance) C4'-P energy: -9.487 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 5.558 (S_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: 101 Temperature: 1.350000 Total energy: -184.192770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.192770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.371854 (E_RNA) where: Base-Base interactions energy: -112.434 where: short stacking energy: -49.455 Base-Backbone interact. energy: -0.142 local terms energy: -76.796291 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -281.014891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.014891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.955122 (E_RNA) where: Base-Base interactions energy: -199.288 where: short stacking energy: -82.795 Base-Backbone interact. energy: -1.554 local terms energy: -87.112641 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -286.602934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.602934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.925926 (E_RNA) where: Base-Base interactions energy: -205.256 where: short stacking energy: -89.936 Base-Backbone interact. energy: -0.732 local terms energy: -84.937126 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -260.230955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.230955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.046303 (E_RNA) where: Base-Base interactions energy: -187.190 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.912 local terms energy: -79.943991 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -255.317012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.317012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.137076 (E_RNA) where: Base-Base interactions energy: -182.957 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.385 local terms energy: -75.794704 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 3.820 (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: 3 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -234.153199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.153199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.575722 (E_RNA) where: Base-Base interactions energy: -163.366 where: short stacking energy: -64.797 Base-Backbone interact. energy: -1.229 local terms energy: -74.980724 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -9.608 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -236.285969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.285969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.085761 (E_RNA) where: Base-Base interactions energy: -157.682 where: short stacking energy: -79.066 Base-Backbone interact. energy: -0.340 local terms energy: -82.064202 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 3.800 (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: 5 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -172.694515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.694515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.692181 (E_RNA) where: Base-Base interactions energy: -114.858 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.662 local terms energy: -66.172710 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 8.998 (S_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: 102 Temperature: 1.350000 Total energy: -154.110318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.110318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.563716 (E_RNA) where: Base-Base interactions energy: -102.120 where: short stacking energy: -51.004 Base-Backbone interact. energy: 1.209 local terms energy: -60.652390 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -291.170005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.170005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.667002 (E_RNA) where: Base-Base interactions energy: -198.441 where: short stacking energy: -83.868 Base-Backbone interact. energy: -1.089 local terms energy: -98.137042 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 6.497 (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: 6 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -273.606865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.606865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.914652 (E_RNA) where: Base-Base interactions energy: -186.843 where: short stacking energy: -82.397 Base-Backbone interact. energy: -1.386 local terms energy: -90.685300 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -260.906412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.906412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.417109 (E_RNA) where: Base-Base interactions energy: -190.328 where: short stacking energy: -74.095 Base-Backbone interact. energy: -0.849 local terms energy: -78.240838 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -242.214236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.214236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.818239 (E_RNA) where: Base-Base interactions energy: -153.454 where: short stacking energy: -69.992 Base-Backbone interact. energy: -1.233 local terms energy: -93.131449 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -237.519405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.519405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.936003 (E_RNA) where: Base-Base interactions energy: -156.654 where: short stacking energy: -82.587 Base-Backbone interact. energy: 0.891 local terms energy: -88.172537 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -235.410074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.410074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.032081 (E_RNA) where: Base-Base interactions energy: -152.500 where: short stacking energy: -70.437 Base-Backbone interact. energy: -0.685 local terms energy: -85.847509 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 3.622 (S_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: 103 Temperature: 1.285714 Total energy: -169.238079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.238079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.145770 (E_RNA) where: Base-Base interactions energy: -105.643 where: short stacking energy: -48.884 Base-Backbone interact. energy: -0.233 local terms energy: -76.268950 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 12.908 (S_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: 103 Temperature: 1.350000 Total energy: -152.543430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.543430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.804620 (E_RNA) where: Base-Base interactions energy: -96.315 where: short stacking energy: -38.868 Base-Backbone interact. energy: -0.994 local terms energy: -66.495676 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 11.261 (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: 104 Temperature: 0.900000 Total energy: -287.451203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.451203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.688487 (E_RNA) where: Base-Base interactions energy: -203.652 where: short stacking energy: -83.613 Base-Backbone interact. energy: -1.182 local terms energy: -89.854604 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 7.237 (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: 6 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -293.273158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.273158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.126893 (E_RNA) where: Base-Base interactions energy: -202.170 where: short stacking energy: -96.480 Base-Backbone interact. energy: -0.961 local terms energy: -95.996489 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 5.854 (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: 8 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -265.834670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.834670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.284808 (E_RNA) where: Base-Base interactions energy: -183.274 where: short stacking energy: -76.365 Base-Backbone interact. energy: -0.714 local terms energy: -91.296404 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -252.166611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.166611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.010192 (E_RNA) where: Base-Base interactions energy: -170.708 where: short stacking energy: -72.299 Base-Backbone interact. energy: -1.927 local terms energy: -85.374401 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 5.844 (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: 104 Temperature: 1.157143 Total energy: -231.731633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.731633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.537084 (E_RNA) where: Base-Base interactions energy: -154.526 where: short stacking energy: -56.375 Base-Backbone interact. energy: -0.498 local terms energy: -82.513409 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -227.404211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.404211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.256319 (E_RNA) where: Base-Base interactions energy: -153.874 where: short stacking energy: -68.553 Base-Backbone interact. energy: -0.693 local terms energy: -87.689617 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 14.852 (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: 5 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -207.898432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.898432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.974393 (E_RNA) where: Base-Base interactions energy: -134.098 where: short stacking energy: -64.438 Base-Backbone interact. energy: 1.336 local terms energy: -79.212817 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -135.795615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.795615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.541104 (E_RNA) where: Base-Base interactions energy: -88.588 where: short stacking energy: -33.104 Base-Backbone interact. energy: 0.589 local terms energy: -65.542594 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 17.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -294.887214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.887214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.475637 (E_RNA) where: Base-Base interactions energy: -200.835 where: short stacking energy: -81.386 Base-Backbone interact. energy: -0.585 local terms energy: -99.055712 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 5.588 (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: 6 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -291.344363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.344363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.218664 (E_RNA) where: Base-Base interactions energy: -199.112 where: short stacking energy: -98.720 Base-Backbone interact. energy: -1.155 local terms energy: -96.951670 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -257.565441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.565441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.419663 (E_RNA) where: Base-Base interactions energy: -174.148 where: short stacking energy: -76.644 Base-Backbone interact. energy: 0.517 local terms energy: -90.788249 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -246.929271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.929271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.278843 (E_RNA) where: Base-Base interactions energy: -176.297 where: short stacking energy: -75.745 Base-Backbone interact. energy: -0.494 local terms energy: -79.487649 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -18.377 Dist. restrs. and SS energy: 9.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -227.017116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.017116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.124201 (E_RNA) where: Base-Base interactions energy: -148.138 where: short stacking energy: -67.151 Base-Backbone interact. energy: -1.657 local terms energy: -80.328819 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -211.566584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.566584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.399360 (E_RNA) where: Base-Base interactions energy: -144.080 where: short stacking energy: -57.800 Base-Backbone interact. energy: -0.479 local terms energy: -70.840556 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 3.833 (S_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: 105 Temperature: 1.285714 Total energy: -197.732830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.732830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.141459 (E_RNA) where: Base-Base interactions energy: -139.143 where: short stacking energy: -54.306 Base-Backbone interact. energy: -0.748 local terms energy: -65.250844 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 7.409 (S_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: 105 Temperature: 1.350000 Total energy: -148.744011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.744011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.803191 (E_RNA) where: Base-Base interactions energy: -94.779 where: short stacking energy: -46.564 Base-Backbone interact. energy: -0.749 local terms energy: -65.275178 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 12.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -293.131237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.131237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.063769 (E_RNA) where: Base-Base interactions energy: -202.884 where: short stacking energy: -94.891 Base-Backbone interact. energy: -1.156 local terms energy: -95.024541 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 5.933 (S_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: 106 Temperature: 0.964286 Total energy: -288.555434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.555434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.474677 (E_RNA) where: Base-Base interactions energy: -201.140 where: short stacking energy: -88.314 Base-Backbone interact. energy: -0.874 local terms energy: -92.461068 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 5.919 (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: 3 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -256.307638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.307638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.337375 (E_RNA) where: Base-Base interactions energy: -181.295 where: short stacking energy: -78.858 Base-Backbone interact. energy: 1.515 local terms energy: -84.558053 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -247.772872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.772872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.741070 (E_RNA) where: Base-Base interactions energy: -177.679 where: short stacking energy: -76.294 Base-Backbone interact. energy: -0.492 local terms energy: -80.570295 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 10.968 (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: 5 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -219.626844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.626844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.503472 (E_RNA) where: Base-Base interactions energy: -153.423 where: short stacking energy: -63.263 Base-Backbone interact. energy: 0.168 local terms energy: -70.249208 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 3.877 (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: 2 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -223.547792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.547792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.981087 (E_RNA) where: Base-Base interactions energy: -143.797 where: short stacking energy: -64.487 Base-Backbone interact. energy: -1.195 local terms energy: -84.988741 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -202.730481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.730481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.066783 (E_RNA) where: Base-Base interactions energy: -135.205 where: short stacking energy: -56.428 Base-Backbone interact. energy: 0.459 local terms energy: -75.320672 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 7.336 (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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -133.743165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.743165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.772613 (E_RNA) where: Base-Base interactions energy: -89.740 where: short stacking energy: -45.796 Base-Backbone interact. energy: -2.127 local terms energy: -54.904917 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 13.029 (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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -292.034315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.034315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.864819 (E_RNA) where: Base-Base interactions energy: -195.261 where: short stacking energy: -85.819 Base-Backbone interact. energy: -1.806 local terms energy: -101.797484 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 6.831 (S_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: 107 Temperature: 0.964286 Total energy: -276.885852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.885852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.660995 (E_RNA) where: Base-Base interactions energy: -184.406 where: short stacking energy: -83.436 Base-Backbone interact. energy: -1.634 local terms energy: -95.620930 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 4.775 (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: 3 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -250.742936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.742936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.173898 (E_RNA) where: Base-Base interactions energy: -173.362 where: short stacking energy: -74.995 Base-Backbone interact. energy: -0.595 local terms energy: -84.216876 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 7.431 (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: 5 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -209.613074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.613074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.314704 (E_RNA) where: Base-Base interactions energy: -142.539 where: short stacking energy: -64.665 Base-Backbone interact. energy: -0.766 local terms energy: -72.009809 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 5.702 (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: 8 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -239.379929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.379929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.844601 (E_RNA) where: Base-Base interactions energy: -160.347 where: short stacking energy: -61.761 Base-Backbone interact. energy: 0.952 local terms energy: -89.449309 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 9.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -201.895977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.895977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.714712 (E_RNA) where: Base-Base interactions energy: -134.887 where: short stacking energy: -61.309 Base-Backbone interact. energy: -0.911 local terms energy: -75.916923 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 9.819 (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: 2 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -210.416888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.416888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.394768 (E_RNA) where: Base-Base interactions energy: -146.836 where: short stacking energy: -56.622 Base-Backbone interact. energy: -0.895 local terms energy: -68.663226 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -14.526 Dist. restrs. and SS energy: 5.978 (S_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: 107 Temperature: 1.350000 Total energy: -128.589389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.589389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.959427 (E_RNA) where: Base-Base interactions energy: -82.583 where: short stacking energy: -47.702 Base-Backbone interact. energy: -0.110 local terms energy: -61.266539 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 15.370 (S_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: 108 Temperature: 0.900000 Total energy: -295.363847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.363847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.623773 (E_RNA) where: Base-Base interactions energy: -203.500 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.860 local terms energy: -96.263332 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -291.738579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.738579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.033790 (E_RNA) where: Base-Base interactions energy: -202.886 where: short stacking energy: -88.845 Base-Backbone interact. energy: -0.684 local terms energy: -93.463872 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -258.906754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.906754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.032404 (E_RNA) where: Base-Base interactions energy: -182.586 where: short stacking energy: -78.870 Base-Backbone interact. energy: -0.881 local terms energy: -82.565832 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 7.126 (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: 5 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -217.435276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.435276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.840638 (E_RNA) where: Base-Base interactions energy: -141.826 where: short stacking energy: -59.120 Base-Backbone interact. energy: -0.410 local terms energy: -79.605327 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -234.582710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.582710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.175382 (E_RNA) where: Base-Base interactions energy: -163.324 where: short stacking energy: -61.863 Base-Backbone interact. energy: -0.533 local terms energy: -82.318279 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 11.593 (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: 7 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -194.683224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.683224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.225728 (E_RNA) where: Base-Base interactions energy: -135.946 where: short stacking energy: -60.653 Base-Backbone interact. energy: -0.359 local terms energy: -65.920663 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 7.543 (S_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: 108 Temperature: 1.285714 Total energy: -206.274960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.274960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.323492 (E_RNA) where: Base-Base interactions energy: -127.801 where: short stacking energy: -60.060 Base-Backbone interact. energy: -0.195 local terms energy: -81.327835 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -13.531 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: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -152.014961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.014961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.285502 (E_RNA) where: Base-Base interactions energy: -103.239 where: short stacking energy: -42.365 Base-Backbone interact. energy: -2.333 local terms energy: -54.713032 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: 0.407 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 8.271 (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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -289.470668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.470668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.738119 (E_RNA) where: Base-Base interactions energy: -195.719 where: short stacking energy: -91.557 Base-Backbone interact. energy: -2.251 local terms energy: -96.768252 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 5.267 (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: 3 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -261.118482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.118482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.609673 (E_RNA) where: Base-Base interactions energy: -188.916 where: short stacking energy: -77.204 Base-Backbone interact. energy: -1.873 local terms energy: -77.821177 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -278.555760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.555760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.094255 (E_RNA) where: Base-Base interactions energy: -191.680 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.899 local terms energy: -92.515112 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 6.538 (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: 8 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -242.567944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.567944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.084264 (E_RNA) where: Base-Base interactions energy: -170.701 where: short stacking energy: -70.699 Base-Backbone interact. energy: -0.273 local terms energy: -78.110354 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -2.719 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -215.340960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.340960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.895771 (E_RNA) where: Base-Base interactions energy: -140.486 where: short stacking energy: -64.373 Base-Backbone interact. energy: -0.481 local terms energy: -79.928868 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -200.926200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.926200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.294155 (E_RNA) where: Base-Base interactions energy: -136.607 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.806 local terms energy: -69.881980 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -12.546 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -210.920336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.920336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.052197 (E_RNA) where: Base-Base interactions energy: -141.328 where: short stacking energy: -66.517 Base-Backbone interact. energy: -0.970 local terms energy: -80.753863 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -150.714404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.714404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.939753 (E_RNA) where: Base-Base interactions energy: -96.645 where: short stacking energy: -43.981 Base-Backbone interact. energy: -1.100 local terms energy: -61.195557 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 8.225 (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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -272.189296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.189296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.150444 (E_RNA) where: Base-Base interactions energy: -186.320 where: short stacking energy: -86.122 Base-Backbone interact. energy: -0.891 local terms energy: -92.939298 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 7.961 (S_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: 110 Temperature: 0.964286 Total energy: -277.961239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.961239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.781012 (E_RNA) where: Base-Base interactions energy: -190.714 where: short stacking energy: -82.423 Base-Backbone interact. energy: -0.625 local terms energy: -92.442216 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -280.165742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.165742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.979561 (E_RNA) where: Base-Base interactions energy: -198.114 where: short stacking energy: -82.136 Base-Backbone interact. energy: -1.551 local terms energy: -86.313820 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 5.814 (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: 8 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -223.034422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.034422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.734695 (E_RNA) where: Base-Base interactions energy: -157.405 where: short stacking energy: -67.090 Base-Backbone interact. energy: 2.156 local terms energy: -75.485476 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -224.437049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.437049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.294958 (E_RNA) where: Base-Base interactions energy: -149.021 where: short stacking energy: -65.450 Base-Backbone interact. energy: -1.105 local terms energy: -78.169410 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 3.858 (S_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: 110 Temperature: 1.221429 Total energy: -207.303363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.303363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.795045 (E_RNA) where: Base-Base interactions energy: -130.059 where: short stacking energy: -56.851 Base-Backbone interact. energy: -0.441 local terms energy: -84.294958 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -11.735 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -172.921023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.921023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.636259 (E_RNA) where: Base-Base interactions energy: -122.175 where: short stacking energy: -59.686 Base-Backbone interact. energy: -0.726 local terms energy: -57.735437 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 7.715 (S_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: 110 Temperature: 1.350000 Total energy: -175.891964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.891964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.887883 (E_RNA) where: Base-Base interactions energy: -127.305 where: short stacking energy: -53.842 Base-Backbone interact. energy: -0.271 local terms energy: -55.312170 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -10.148 flat angles C4'-P-C4' energy: -11.417 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 6.996 (S_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: 111 Temperature: 0.900000 Total energy: -265.626834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.626834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.441001 (E_RNA) where: Base-Base interactions energy: -187.023 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.378 local terms energy: -86.039942 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -277.288323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.288323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.736799 (E_RNA) where: Base-Base interactions energy: -203.044 where: short stacking energy: -84.142 Base-Backbone interact. energy: -0.919 local terms energy: -80.773517 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -2.507 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -276.157267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.157267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.180294 (E_RNA) where: Base-Base interactions energy: -186.477 where: short stacking energy: -82.563 Base-Backbone interact. energy: -1.394 local terms energy: -93.309227 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -238.602604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.602604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.179043 (E_RNA) where: Base-Base interactions energy: -158.406 where: short stacking energy: -70.429 Base-Backbone interact. energy: -0.454 local terms energy: -83.319774 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -235.163687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.163687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.797791 (E_RNA) where: Base-Base interactions energy: -157.542 where: short stacking energy: -74.648 Base-Backbone interact. energy: -0.241 local terms energy: -85.015010 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 7.634 (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: 5 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -176.982085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.982085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.060837 (E_RNA) where: Base-Base interactions energy: -128.618 where: short stacking energy: -47.611 Base-Backbone interact. energy: 0.536 local terms energy: -62.979164 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 14.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -180.739837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.739837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.019392 (E_RNA) where: Base-Base interactions energy: -110.456 where: short stacking energy: -48.622 Base-Backbone interact. energy: -0.970 local terms energy: -75.592894 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -175.031543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.031543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.448495 (E_RNA) where: Base-Base interactions energy: -113.127 where: short stacking energy: -44.495 Base-Backbone interact. energy: 3.102 local terms energy: -71.423638 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -292.428771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.428771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.223112 (E_RNA) where: Base-Base interactions energy: -194.291 where: short stacking energy: -84.227 Base-Backbone interact. energy: -1.541 local terms energy: -100.391294 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -269.978080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.978080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.198253 (E_RNA) where: Base-Base interactions energy: -190.489 where: short stacking energy: -78.246 Base-Backbone interact. energy: -1.637 local terms energy: -85.072332 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 7.220 (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: 6 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -280.241840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.241840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.064007 (E_RNA) where: Base-Base interactions energy: -189.351 where: short stacking energy: -79.857 Base-Backbone interact. energy: -1.521 local terms energy: -95.192394 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 5.822 (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: 2 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -245.078477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.078477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.855697 (E_RNA) where: Base-Base interactions energy: -175.390 where: short stacking energy: -63.700 Base-Backbone interact. energy: -1.409 local terms energy: -75.057214 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 6.777 (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: 5 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -201.681692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.681692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.100312 (E_RNA) where: Base-Base interactions energy: -136.751 where: short stacking energy: -53.421 Base-Backbone interact. energy: -1.595 local terms energy: -71.753985 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -9.833 Dist. restrs. and SS energy: 8.419 (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: 8 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -195.575189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.575189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.388857 (E_RNA) where: Base-Base interactions energy: -134.522 where: short stacking energy: -54.395 Base-Backbone interact. energy: 0.221 local terms energy: -71.088188 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -161.761039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.761039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.075970 (E_RNA) where: Base-Base interactions energy: -105.198 where: short stacking energy: -46.908 Base-Backbone interact. energy: -1.258 local terms energy: -64.620844 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 9.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -180.146313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.146313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.302922 (E_RNA) where: Base-Base interactions energy: -123.424 where: short stacking energy: -56.376 Base-Backbone interact. energy: -1.278 local terms energy: -69.601091 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -10.402 Dist. restrs. and SS energy: 14.157 (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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -276.555721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.555721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.341284 (E_RNA) where: Base-Base interactions energy: -185.324 where: short stacking energy: -79.149 Base-Backbone interact. energy: -1.394 local terms energy: -93.623736 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 3.786 (S_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: 113 Temperature: 0.964286 Total energy: -278.440068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.440068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.401462 (E_RNA) where: Base-Base interactions energy: -190.203 where: short stacking energy: -88.471 Base-Backbone interact. energy: -0.484 local terms energy: -94.713944 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -254.006167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.006167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.056620 (E_RNA) where: Base-Base interactions energy: -173.288 where: short stacking energy: -71.098 Base-Backbone interact. energy: -0.898 local terms energy: -86.870142 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -246.228132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.228132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.780511 (E_RNA) where: Base-Base interactions energy: -161.002 where: short stacking energy: -68.452 Base-Backbone interact. energy: 0.510 local terms energy: -90.288280 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 4.552 (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: 5 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -188.281779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.281779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.787744 (E_RNA) where: Base-Base interactions energy: -106.200 where: short stacking energy: -49.215 Base-Backbone interact. energy: -0.308 local terms energy: -87.280328 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -228.698871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.698871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.632533 (E_RNA) where: Base-Base interactions energy: -154.238 where: short stacking energy: -63.443 Base-Backbone interact. energy: -0.675 local terms energy: -82.719511 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -148.352904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.352904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.740003 (E_RNA) where: Base-Base interactions energy: -88.424 where: short stacking energy: -34.307 Base-Backbone interact. energy: -0.791 local terms energy: -69.524497 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 10.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -165.459602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.459602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.295056 (E_RNA) where: Base-Base interactions energy: -111.050 where: short stacking energy: -49.878 Base-Backbone interact. energy: -2.296 local terms energy: -63.948509 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 11.835 (S_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: 114 Temperature: 0.900000 Total energy: -294.116499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.116499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.400295 (E_RNA) where: Base-Base interactions energy: -196.930 where: short stacking energy: -86.485 Base-Backbone interact. energy: -1.023 local terms energy: -101.448052 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 5.284 (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: 4 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -287.092185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.092185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.611034 (E_RNA) where: Base-Base interactions energy: -193.758 where: short stacking energy: -82.065 Base-Backbone interact. energy: -0.962 local terms energy: -96.890809 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 4.519 (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: 2 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -248.226099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.226099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.106763 (E_RNA) where: Base-Base interactions energy: -167.944 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.239 local terms energy: -84.923303 where: bonds (distance) C4'-P energy: -7.030 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 4.881 (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: 3 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -244.035769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.035769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.394030 (E_RNA) where: Base-Base interactions energy: -166.855 where: short stacking energy: -56.371 Base-Backbone interact. energy: 2.056 local terms energy: -85.594935 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 6.358 (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: 8 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -217.925346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.925346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.750512 (E_RNA) where: Base-Base interactions energy: -147.055 where: short stacking energy: -54.466 Base-Backbone interact. energy: -0.815 local terms energy: -75.881061 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 5.825 (S_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: 114 Temperature: 1.221429 Total energy: -183.854650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.854650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.044975 (E_RNA) where: Base-Base interactions energy: -119.099 where: short stacking energy: -47.518 Base-Backbone interact. energy: -0.148 local terms energy: -70.797145 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -209.879510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.879510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.998689 (E_RNA) where: Base-Base interactions energy: -131.761 where: short stacking energy: -58.077 Base-Backbone interact. energy: -0.097 local terms energy: -82.141059 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -142.435311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.435311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.379923 (E_RNA) where: Base-Base interactions energy: -98.414 where: short stacking energy: -44.389 Base-Backbone interact. energy: -0.850 local terms energy: -54.116096 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: 1.295 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 10.945 (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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -290.631633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.631633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.674797 (E_RNA) where: Base-Base interactions energy: -199.905 where: short stacking energy: -90.679 Base-Backbone interact. energy: -0.660 local terms energy: -96.110037 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -299.019602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.019602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.083539 (E_RNA) where: Base-Base interactions energy: -207.689 where: short stacking energy: -90.594 Base-Backbone interact. energy: -0.993 local terms energy: -95.402092 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 5.064 (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: 2 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -252.366283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.366283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.773387 (E_RNA) where: Base-Base interactions energy: -181.143 where: short stacking energy: -73.690 Base-Backbone interact. energy: 1.298 local terms energy: -75.927620 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -236.778528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.778528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.915635 (E_RNA) where: Base-Base interactions energy: -152.814 where: short stacking energy: -71.849 Base-Backbone interact. energy: -1.303 local terms energy: -91.799073 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 9.137 (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: 8 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -210.814160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.814160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.306994 (E_RNA) where: Base-Base interactions energy: -149.055 where: short stacking energy: -61.703 Base-Backbone interact. energy: -0.701 local terms energy: -72.551670 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 11.493 (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: 115 Temperature: 1.221429 Total energy: -192.746588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.746588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.521871 (E_RNA) where: Base-Base interactions energy: -123.406 where: short stacking energy: -60.897 Base-Backbone interact. energy: -0.578 local terms energy: -79.537819 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 10.775 (S_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: 115 Temperature: 1.285714 Total energy: -175.349802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.349802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.204655 (E_RNA) where: Base-Base interactions energy: -119.023 where: short stacking energy: -52.636 Base-Backbone interact. energy: -0.140 local terms energy: -63.041027 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 6.855 (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: 115 Temperature: 1.350000 Total energy: -141.812033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.812033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.349260 (E_RNA) where: Base-Base interactions energy: -97.642 where: short stacking energy: -36.865 Base-Backbone interact. energy: 1.704 local terms energy: -58.412003 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -11.417 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -1.874 Dist. restrs. and SS energy: 12.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -292.662813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.662813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.762444 (E_RNA) where: Base-Base interactions energy: -196.684 where: short stacking energy: -84.135 Base-Backbone interact. energy: -1.021 local terms energy: -100.056808 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -282.942624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.942624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203860 (E_RNA) where: Base-Base interactions energy: -194.138 where: short stacking energy: -84.769 Base-Backbone interact. energy: -0.183 local terms energy: -93.882705 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -257.585568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.585568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.459243 (E_RNA) where: Base-Base interactions energy: -183.535 where: short stacking energy: -73.043 Base-Backbone interact. energy: -0.006 local terms energy: -76.918558 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 2.874 (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: 116 Temperature: 1.092857 Total energy: -235.186517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.186517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.947635 (E_RNA) where: Base-Base interactions energy: -155.046 where: short stacking energy: -71.062 Base-Backbone interact. energy: -0.505 local terms energy: -87.396905 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 7.761 (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: 7 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -203.449647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.449647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.136225 (E_RNA) where: Base-Base interactions energy: -135.281 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.079 local terms energy: -74.776490 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 6.687 (S_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: 116 Temperature: 1.221429 Total energy: -181.948752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.948752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.688348 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -50.884 Base-Backbone interact. energy: -0.578 local terms energy: -68.831558 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -8.253 Dist. restrs. and SS energy: 11.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -157.345532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.345532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.760054 (E_RNA) where: Base-Base interactions energy: -112.096 where: short stacking energy: -46.314 Base-Backbone interact. energy: -1.616 local terms energy: -61.048411 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 17.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -168.636916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.636916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.339950 (E_RNA) where: Base-Base interactions energy: -110.994 where: short stacking energy: -38.612 Base-Backbone interact. energy: 0.872 local terms energy: -65.217614 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -286.702929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.702929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.228747 (E_RNA) where: Base-Base interactions energy: -201.799 where: short stacking energy: -94.484 Base-Backbone interact. energy: -0.844 local terms energy: -89.586019 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 5.526 (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: 6 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -292.261217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.261217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.267118 (E_RNA) where: Base-Base interactions energy: -202.180 where: short stacking energy: -89.247 Base-Backbone interact. energy: -0.625 local terms energy: -94.461936 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 5.006 (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: 2 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -251.029699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.029699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.068046 (E_RNA) where: Base-Base interactions energy: -172.201 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.375 local terms energy: -82.492767 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 4.038 (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: 3 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -239.391906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.391906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.587611 (E_RNA) where: Base-Base interactions energy: -160.416 where: short stacking energy: -79.217 Base-Backbone interact. energy: -0.847 local terms energy: -88.324960 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 10.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -225.768162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.768162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.128274 (E_RNA) where: Base-Base interactions energy: -138.672 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.222 local terms energy: -90.234672 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 3.360 (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: 1 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -176.677155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.677155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.875960 (E_RNA) where: Base-Base interactions energy: -108.312 where: short stacking energy: -55.608 Base-Backbone interact. energy: 0.653 local terms energy: -77.217782 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -167.639404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.639404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.200186 (E_RNA) where: Base-Base interactions energy: -110.786 where: short stacking energy: -45.535 Base-Backbone interact. energy: -0.551 local terms energy: -61.863750 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 5.561 (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: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -144.540058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.540058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.048009 (E_RNA) where: Base-Base interactions energy: -91.199 where: short stacking energy: -36.960 Base-Backbone interact. energy: -0.271 local terms energy: -61.577330 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -4.905 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -302.312584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.312584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.293929 (E_RNA) where: Base-Base interactions energy: -206.394 where: short stacking energy: -88.078 Base-Backbone interact. energy: -0.158 local terms energy: -100.741922 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 4.981 (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: 4 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -295.913728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.913728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.956729 (E_RNA) where: Base-Base interactions energy: -202.771 where: short stacking energy: -90.497 Base-Backbone interact. energy: -1.240 local terms energy: -95.946012 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -252.631241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.631241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.068018 (E_RNA) where: Base-Base interactions energy: -179.247 where: short stacking energy: -73.310 Base-Backbone interact. energy: -0.467 local terms energy: -79.354638 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -257.283742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.283742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.522342 (E_RNA) where: Base-Base interactions energy: -179.378 where: short stacking energy: -77.659 Base-Backbone interact. energy: 0.437 local terms energy: -85.581867 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -221.842135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.842135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.707534 (E_RNA) where: Base-Base interactions energy: -147.161 where: short stacking energy: -63.139 Base-Backbone interact. energy: -0.112 local terms energy: -80.435261 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 5.865 (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: 1 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -169.750634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.750634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.647426 (E_RNA) where: Base-Base interactions energy: -117.992 where: short stacking energy: -59.178 Base-Backbone interact. energy: -0.449 local terms energy: -62.205806 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -3.713 Dist. restrs. and SS energy: 10.897 (S_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: 118 Temperature: 1.285714 Total energy: -157.793859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.793859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.528810 (E_RNA) where: Base-Base interactions energy: -102.178 where: short stacking energy: -45.798 Base-Backbone interact. energy: -0.020 local terms energy: -67.330333 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -6.719 Dist. restrs. and SS energy: 11.735 (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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -194.498838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.498838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.356508 (E_RNA) where: Base-Base interactions energy: -132.365 where: short stacking energy: -65.011 Base-Backbone interact. energy: -0.100 local terms energy: -71.891430 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 9.858 (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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -296.759749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.759749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.094324 (E_RNA) where: Base-Base interactions energy: -204.726 where: short stacking energy: -99.726 Base-Backbone interact. energy: -1.455 local terms energy: -97.913296 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -285.912975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.912975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.251823 (E_RNA) where: Base-Base interactions energy: -202.680 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.547 local terms energy: -90.024672 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -260.423296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.423296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.937142 (E_RNA) where: Base-Base interactions energy: -171.850 where: short stacking energy: -72.262 Base-Backbone interact. energy: -1.326 local terms energy: -90.760254 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -233.017174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.017174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.254043 (E_RNA) where: Base-Base interactions energy: -147.406 where: short stacking energy: -73.679 Base-Backbone interact. energy: -0.017 local terms energy: -89.831156 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -256.882821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.882821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.502951 (E_RNA) where: Base-Base interactions energy: -179.796 where: short stacking energy: -81.983 Base-Backbone interact. energy: -0.473 local terms energy: -85.234417 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 8.620 (S_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: 119 Temperature: 1.221429 Total energy: -177.939272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.939272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.568262 (E_RNA) where: Base-Base interactions energy: -101.872 where: short stacking energy: -50.262 Base-Backbone interact. energy: 0.263 local terms energy: -80.959493 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -10.569 Dist. restrs. and SS energy: 4.629 (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: 1 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -154.743175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.743175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.754304 (E_RNA) where: Base-Base interactions energy: -103.311 where: short stacking energy: -50.296 Base-Backbone interact. energy: -0.216 local terms energy: -61.226859 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -2.737 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -185.101668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.101668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.438245 (E_RNA) where: Base-Base interactions energy: -128.727 where: short stacking energy: -61.641 Base-Backbone interact. energy: -1.447 local terms energy: -62.264122 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -8.712 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -294.804751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.804751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.931074 (E_RNA) where: Base-Base interactions energy: -206.726 where: short stacking energy: -89.720 Base-Backbone interact. energy: -1.250 local terms energy: -91.955035 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -289.819586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.819586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.988782 (E_RNA) where: Base-Base interactions energy: -195.116 where: short stacking energy: -83.654 Base-Backbone interact. energy: -1.096 local terms energy: -98.776940 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -270.623035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.623035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.905054 (E_RNA) where: Base-Base interactions energy: -178.776 where: short stacking energy: -79.486 Base-Backbone interact. energy: -0.755 local terms energy: -94.374539 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -242.148412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.148412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.758483 (E_RNA) where: Base-Base interactions energy: -168.722 where: short stacking energy: -84.139 Base-Backbone interact. energy: -0.002 local terms energy: -80.034316 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 6.610 (S_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: 1.157143 Total energy: -249.509004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.509004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.147908 (E_RNA) where: Base-Base interactions energy: -166.964 where: short stacking energy: -73.308 Base-Backbone interact. energy: -0.515 local terms energy: -89.669459 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -189.568243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.568243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.216167 (E_RNA) where: Base-Base interactions energy: -118.521 where: short stacking energy: -43.689 Base-Backbone interact. energy: -0.027 local terms energy: -75.668630 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -167.950571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.950571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.603234 (E_RNA) where: Base-Base interactions energy: -116.796 where: short stacking energy: -52.733 Base-Backbone interact. energy: 1.715 local terms energy: -61.522083 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -9.833 Dist. restrs. and SS energy: 8.653 (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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -138.027068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.027068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.356843 (E_RNA) where: Base-Base interactions energy: -90.048 where: short stacking energy: -29.182 Base-Backbone interact. energy: -0.839 local terms energy: -59.470065 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 12.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -295.217549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.217549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.400535 (E_RNA) where: Base-Base interactions energy: -195.774 where: short stacking energy: -85.240 Base-Backbone interact. energy: -2.453 local terms energy: -101.173666 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -274.482926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.482926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.852822 (E_RNA) where: Base-Base interactions energy: -179.994 where: short stacking energy: -84.672 Base-Backbone interact. energy: -1.033 local terms energy: -99.825989 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -273.465209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.465209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.198743 (E_RNA) where: Base-Base interactions energy: -186.949 where: short stacking energy: -90.620 Base-Backbone interact. energy: -0.445 local terms energy: -90.804646 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -256.650227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.650227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.699444 (E_RNA) where: Base-Base interactions energy: -177.203 where: short stacking energy: -66.426 Base-Backbone interact. energy: -1.576 local terms energy: -83.920498 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 6.049 (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: 121 Temperature: 1.157143 Total energy: -223.227924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.227924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.625711 (E_RNA) where: Base-Base interactions energy: -151.917 where: short stacking energy: -68.349 Base-Backbone interact. energy: -0.062 local terms energy: -73.646802 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 2.398 (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: 121 Temperature: 1.221429 Total energy: -174.443327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.443327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.644952 (E_RNA) where: Base-Base interactions energy: -114.089 where: short stacking energy: -48.519 Base-Backbone interact. energy: -0.705 local terms energy: -66.850973 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -162.514243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.514243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.872821 (E_RNA) where: Base-Base interactions energy: -110.503 where: short stacking energy: -45.824 Base-Backbone interact. energy: -0.417 local terms energy: -62.952488 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 11.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -152.508081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.508081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.122078 (E_RNA) where: Base-Base interactions energy: -106.583 where: short stacking energy: -38.067 Base-Backbone interact. energy: 1.248 local terms energy: -50.787276 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -292.274521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.274521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.825009 (E_RNA) where: Base-Base interactions energy: -206.755 where: short stacking energy: -83.368 Base-Backbone interact. energy: -1.842 local terms energy: -89.227441 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 5.550 (S_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: 122 Temperature: 0.964286 Total energy: -280.589804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.589804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.038521 (E_RNA) where: Base-Base interactions energy: -187.852 where: short stacking energy: -84.706 Base-Backbone interact. energy: -0.451 local terms energy: -99.734982 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 7.449 (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: 3 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -268.047905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.047905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.150220 (E_RNA) where: Base-Base interactions energy: -188.171 where: short stacking energy: -77.217 Base-Backbone interact. energy: -1.342 local terms energy: -83.637451 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -241.176590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.176590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.352641 (E_RNA) where: Base-Base interactions energy: -161.507 where: short stacking energy: -62.177 Base-Backbone interact. energy: -0.395 local terms energy: -82.450755 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -199.351586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.351586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.679271 (E_RNA) where: Base-Base interactions energy: -130.209 where: short stacking energy: -49.935 Base-Backbone interact. energy: 0.716 local terms energy: -77.185857 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -191.641010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.641010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.603139 (E_RNA) where: Base-Base interactions energy: -127.582 where: short stacking energy: -55.377 Base-Backbone interact. energy: -0.237 local terms energy: -69.784399 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -167.532838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.532838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.089359 (E_RNA) where: Base-Base interactions energy: -108.601 where: short stacking energy: -42.566 Base-Backbone interact. energy: -0.434 local terms energy: -66.054794 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 7.557 (S_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: 122 Temperature: 1.350000 Total energy: -177.787668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.787668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.053954 (E_RNA) where: Base-Base interactions energy: -127.511 where: short stacking energy: -51.411 Base-Backbone interact. energy: -0.935 local terms energy: -59.607741 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -6.453 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: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -294.145062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.145062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.967148 (E_RNA) where: Base-Base interactions energy: -198.741 where: short stacking energy: -81.116 Base-Backbone interact. energy: 0.773 local terms energy: -102.999037 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 6.822 (S_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: 123 Temperature: 0.964286 Total energy: -280.179211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.179211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.231644 (E_RNA) where: Base-Base interactions energy: -191.898 where: short stacking energy: -86.516 Base-Backbone interact. energy: -1.322 local terms energy: -92.011800 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -259.776432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.776432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.032809 (E_RNA) where: Base-Base interactions energy: -171.854 where: short stacking energy: -68.151 Base-Backbone interact. energy: -1.222 local terms energy: -91.956700 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -256.874520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.874520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.932224 (E_RNA) where: Base-Base interactions energy: -174.057 where: short stacking energy: -70.881 Base-Backbone interact. energy: -1.016 local terms energy: -86.859357 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -196.652886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.652886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.549604 (E_RNA) where: Base-Base interactions energy: -123.984 where: short stacking energy: -49.798 Base-Backbone interact. energy: -0.424 local terms energy: -78.141530 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 5.897 (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: 1 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -167.795326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.795326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.220374 (E_RNA) where: Base-Base interactions energy: -115.608 where: short stacking energy: -44.867 Base-Backbone interact. energy: 3.176 local terms energy: -64.789121 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -181.746163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.746163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.242338 (E_RNA) where: Base-Base interactions energy: -121.299 where: short stacking energy: -48.291 Base-Backbone interact. energy: -0.185 local terms energy: -66.758396 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -191.897512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.897512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.364582 (E_RNA) where: Base-Base interactions energy: -137.251 where: short stacking energy: -55.890 Base-Backbone interact. energy: -0.526 local terms energy: -62.588103 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 8.467 (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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -291.990795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.990795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.191209 (E_RNA) where: Base-Base interactions energy: -196.339 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.562 local terms energy: -101.290423 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -282.710984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.710984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.791821 (E_RNA) where: Base-Base interactions energy: -197.096 where: short stacking energy: -87.894 Base-Backbone interact. energy: -1.291 local terms energy: -88.404723 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -255.666046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.666046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.032656 (E_RNA) where: Base-Base interactions energy: -170.032 where: short stacking energy: -79.003 Base-Backbone interact. energy: -0.501 local terms energy: -90.499559 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -265.737266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.737266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.507048 (E_RNA) where: Base-Base interactions energy: -183.825 where: short stacking energy: -82.445 Base-Backbone interact. energy: -0.459 local terms energy: -86.223343 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 4.770 (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: 1 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -178.517657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.517657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.133668 (E_RNA) where: Base-Base interactions energy: -115.525 where: short stacking energy: -54.541 Base-Backbone interact. energy: -0.739 local terms energy: -69.870222 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -181.599003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.599003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.587003 (E_RNA) where: Base-Base interactions energy: -118.204 where: short stacking energy: -51.347 Base-Backbone interact. energy: -0.217 local terms energy: -71.165670 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -12.485 Dist. restrs. and SS energy: 7.988 (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: 124 Temperature: 1.285714 Total energy: -188.431611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.431611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.101874 (E_RNA) where: Base-Base interactions energy: -128.133 where: short stacking energy: -61.552 Base-Backbone interact. energy: -0.518 local terms energy: -73.451220 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 13.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -172.554297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.554297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.716416 (E_RNA) where: Base-Base interactions energy: -116.029 where: short stacking energy: -47.211 Base-Backbone interact. energy: -0.236 local terms energy: -61.450825 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -269.929484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.929484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.457883 (E_RNA) where: Base-Base interactions energy: -186.553 where: short stacking energy: -85.515 Base-Backbone interact. energy: -1.242 local terms energy: -87.662411 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 5.528 (S_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: 125 Temperature: 0.964286 Total energy: -277.226254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.226254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.671437 (E_RNA) where: Base-Base interactions energy: -191.258 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.926 local terms energy: -88.487595 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -257.146405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.146405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.381611 (E_RNA) where: Base-Base interactions energy: -180.903 where: short stacking energy: -79.560 Base-Backbone interact. energy: -1.155 local terms energy: -81.322999 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -235.337152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.337152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.006618 (E_RNA) where: Base-Base interactions energy: -164.348 where: short stacking energy: -67.804 Base-Backbone interact. energy: -0.991 local terms energy: -75.667989 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -195.943805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.943805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.266528 (E_RNA) where: Base-Base interactions energy: -135.501 where: short stacking energy: -59.137 Base-Backbone interact. energy: 0.378 local terms energy: -70.144021 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 9.323 (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: 7 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -171.546317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.546317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.723351 (E_RNA) where: Base-Base interactions energy: -114.105 where: short stacking energy: -46.414 Base-Backbone interact. energy: -0.361 local terms energy: -62.257626 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -180.102579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.102579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.677813 (E_RNA) where: Base-Base interactions energy: -119.937 where: short stacking energy: -56.563 Base-Backbone interact. energy: 0.062 local terms energy: -68.802516 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 8.575 (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: 125 Temperature: 1.350000 Total energy: -180.491530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.491530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.737082 (E_RNA) where: Base-Base interactions energy: -115.037 where: short stacking energy: -48.773 Base-Backbone interact. energy: -0.053 local terms energy: -74.647126 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -291.282918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.282918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.753776 (E_RNA) where: Base-Base interactions energy: -201.682 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.939 local terms energy: -93.132069 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 4.471 (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: 126 Temperature: 0.964286 Total energy: -279.861043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.861043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.570089 (E_RNA) where: Base-Base interactions energy: -195.316 where: short stacking energy: -89.621 Base-Backbone interact. energy: -0.914 local terms energy: -90.339685 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 6.709 (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: 2 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -263.510655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.510655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.265274 (E_RNA) where: Base-Base interactions energy: -176.393 where: short stacking energy: -74.107 Base-Backbone interact. energy: -1.338 local terms energy: -91.533936 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -248.336680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.336680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.878047 (E_RNA) where: Base-Base interactions energy: -176.841 where: short stacking energy: -67.241 Base-Backbone interact. energy: -0.507 local terms energy: -77.530162 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 6.541 (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: 7 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -217.020094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.020094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.688753 (E_RNA) where: Base-Base interactions energy: -140.514 where: short stacking energy: -63.154 Base-Backbone interact. energy: -0.118 local terms energy: -81.056600 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -13.190 Dist. restrs. and SS energy: 4.669 (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: 1 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -167.713325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.713325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.704708 (E_RNA) where: Base-Base interactions energy: -123.412 where: short stacking energy: -48.676 Base-Backbone interact. energy: 0.130 local terms energy: -55.422596 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 10.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -164.370879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.370879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.398471 (E_RNA) where: Base-Base interactions energy: -97.942 where: short stacking energy: -43.172 Base-Backbone interact. energy: 1.150 local terms energy: -70.606117 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -3.102 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 3.028 (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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -169.594546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.594546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.000378 (E_RNA) where: Base-Base interactions energy: -114.787 where: short stacking energy: -50.543 Base-Backbone interact. energy: -0.274 local terms energy: -62.939058 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 8.406 (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: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -296.104203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.104203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.889729 (E_RNA) where: Base-Base interactions energy: -204.040 where: short stacking energy: -77.493 Base-Backbone interact. energy: -1.108 local terms energy: -94.741643 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -252.392275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.392275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.137015 (E_RNA) where: Base-Base interactions energy: -176.422 where: short stacking energy: -79.482 Base-Backbone interact. energy: 1.914 local terms energy: -83.628809 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 5.745 (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: 6 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -279.500398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.500398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.340773 (E_RNA) where: Base-Base interactions energy: -191.409 where: short stacking energy: -86.545 Base-Backbone interact. energy: -1.129 local terms energy: -93.803286 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -230.893232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.893232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.952468 (E_RNA) where: Base-Base interactions energy: -152.089 where: short stacking energy: -63.645 Base-Backbone interact. energy: -0.636 local terms energy: -83.227348 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -204.623804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.623804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.513160 (E_RNA) where: Base-Base interactions energy: -138.338 where: short stacking energy: -64.642 Base-Backbone interact. energy: -0.019 local terms energy: -72.156565 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 5.889 (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: 5 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -173.335478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.335478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.111629 (E_RNA) where: Base-Base interactions energy: -103.318 where: short stacking energy: -56.633 Base-Backbone interact. energy: -0.036 local terms energy: -76.757749 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -154.408945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.408945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.446925 (E_RNA) where: Base-Base interactions energy: -100.879 where: short stacking energy: -40.563 Base-Backbone interact. energy: -0.773 local terms energy: -58.795265 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -186.190749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.190749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.026020 (E_RNA) where: Base-Base interactions energy: -137.787 where: short stacking energy: -55.287 Base-Backbone interact. energy: 4.110 local terms energy: -61.348617 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -3.431 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -286.277577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.277577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.663839 (E_RNA) where: Base-Base interactions energy: -196.043 where: short stacking energy: -86.537 Base-Backbone interact. energy: -2.415 local terms energy: -91.205486 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -257.081363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.081363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.116708 (E_RNA) where: Base-Base interactions energy: -183.808 where: short stacking energy: -73.806 Base-Backbone interact. energy: 0.384 local terms energy: -79.692038 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -273.610200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.610200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.457969 (E_RNA) where: Base-Base interactions energy: -189.025 where: short stacking energy: -78.157 Base-Backbone interact. energy: -0.672 local terms energy: -87.761190 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -244.269875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.269875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.244660 (E_RNA) where: Base-Base interactions energy: -172.545 where: short stacking energy: -74.680 Base-Backbone interact. energy: -1.230 local terms energy: -76.469385 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -214.909560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.909560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.730301 (E_RNA) where: Base-Base interactions energy: -141.803 where: short stacking energy: -67.788 Base-Backbone interact. energy: 0.949 local terms energy: -77.876329 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -175.170406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.170406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.615101 (E_RNA) where: Base-Base interactions energy: -118.068 where: short stacking energy: -57.605 Base-Backbone interact. energy: -0.193 local terms energy: -65.353920 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -9.943 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -4.242 tors. eta vs tors. theta energy: -11.751 Dist. restrs. and SS energy: 8.445 (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: 8 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -198.945966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.945966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.597216 (E_RNA) where: Base-Base interactions energy: -141.960 where: short stacking energy: -65.341 Base-Backbone interact. energy: 0.504 local terms energy: -66.140714 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 8.651 (S_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: 128 Temperature: 1.350000 Total energy: -156.911282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.911282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.897344 (E_RNA) where: Base-Base interactions energy: -104.866 where: short stacking energy: -35.236 Base-Backbone interact. energy: -0.097 local terms energy: -57.934194 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -2.220 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -290.414461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.414461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.763458 (E_RNA) where: Base-Base interactions energy: -197.270 where: short stacking energy: -84.669 Base-Backbone interact. energy: -1.394 local terms energy: -97.099517 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 5.349 (S_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: 129 Temperature: 0.964286 Total energy: -272.786406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.786406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.495229 (E_RNA) where: Base-Base interactions energy: -178.410 where: short stacking energy: -65.800 Base-Backbone interact. energy: -1.390 local terms energy: -96.694639 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 3.709 (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: 2 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -260.517703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.517703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.061242 (E_RNA) where: Base-Base interactions energy: -182.115 where: short stacking energy: -82.323 Base-Backbone interact. energy: 0.852 local terms energy: -83.798947 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -236.681490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.681490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.638908 (E_RNA) where: Base-Base interactions energy: -163.633 where: short stacking energy: -62.629 Base-Backbone interact. energy: -0.225 local terms energy: -79.780671 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 6.957 (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: 7 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -211.682410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.682410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.262525 (E_RNA) where: Base-Base interactions energy: -142.724 where: short stacking energy: -63.506 Base-Backbone interact. energy: 0.146 local terms energy: -73.684413 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -193.430536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.430536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.818727 (E_RNA) where: Base-Base interactions energy: -117.018 where: short stacking energy: -50.132 Base-Backbone interact. energy: -0.439 local terms energy: -84.361172 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -158.088400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.088400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.401988 (E_RNA) where: Base-Base interactions energy: -101.557 where: short stacking energy: -41.364 Base-Backbone interact. energy: -0.119 local terms energy: -61.725918 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: 0.521 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 5.314 (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: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -159.143698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.143698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.040368 (E_RNA) where: Base-Base interactions energy: -102.260 where: short stacking energy: -43.237 Base-Backbone interact. energy: -0.321 local terms energy: -64.460110 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -8.147 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 7.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -297.378721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.378721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.083050 (E_RNA) where: Base-Base interactions energy: -205.880 where: short stacking energy: -83.539 Base-Backbone interact. energy: -0.737 local terms energy: -96.465567 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 5.704 (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: 6 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -270.539243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.539243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.108938 (E_RNA) where: Base-Base interactions energy: -184.158 where: short stacking energy: -82.305 Base-Backbone interact. energy: -0.859 local terms energy: -91.092612 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -270.047229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.047229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.075813 (E_RNA) where: Base-Base interactions energy: -192.672 where: short stacking energy: -81.037 Base-Backbone interact. energy: 1.258 local terms energy: -84.660964 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -243.383931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.383931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.894403 (E_RNA) where: Base-Base interactions energy: -163.173 where: short stacking energy: -57.415 Base-Backbone interact. energy: -0.964 local terms energy: -87.757074 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -217.795720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.795720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.961732 (E_RNA) where: Base-Base interactions energy: -133.727 where: short stacking energy: -60.556 Base-Backbone interact. energy: -0.015 local terms energy: -88.220111 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -186.801954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.801954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.523109 (E_RNA) where: Base-Base interactions energy: -127.646 where: short stacking energy: -45.947 Base-Backbone interact. energy: -0.458 local terms energy: -68.418904 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 9.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -163.138062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.138062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.501664 (E_RNA) where: Base-Base interactions energy: -98.413 where: short stacking energy: -38.954 Base-Backbone interact. energy: -1.129 local terms energy: -72.959423 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -158.539589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.539589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.244517 (E_RNA) where: Base-Base interactions energy: -103.145 where: short stacking energy: -46.371 Base-Backbone interact. energy: -0.272 local terms energy: -60.827071 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -10.139 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -291.641654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.641654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.724150 (E_RNA) where: Base-Base interactions energy: -213.817 where: short stacking energy: -88.963 Base-Backbone interact. energy: -1.077 local terms energy: -82.830475 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -264.917719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.917719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.624515 (E_RNA) where: Base-Base interactions energy: -188.417 where: short stacking energy: -77.011 Base-Backbone interact. energy: 1.729 local terms energy: -82.936937 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 4.707 (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: 6 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -265.953498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.953498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.277488 (E_RNA) where: Base-Base interactions energy: -181.378 where: short stacking energy: -88.627 Base-Backbone interact. energy: -1.156 local terms energy: -89.742937 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -252.037143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.037143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.029280 (E_RNA) where: Base-Base interactions energy: -173.534 where: short stacking energy: -66.188 Base-Backbone interact. energy: -0.713 local terms energy: -82.781633 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -209.606843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.606843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.465159 (E_RNA) where: Base-Base interactions energy: -143.393 where: short stacking energy: -66.487 Base-Backbone interact. energy: 0.112 local terms energy: -71.184270 where: bonds (distance) C4'-P energy: -7.597 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 4.858 (S_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: 131 Temperature: 1.221429 Total energy: -196.274953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.274953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.144748 (E_RNA) where: Base-Base interactions energy: -135.199 where: short stacking energy: -56.850 Base-Backbone interact. energy: -1.121 local terms energy: -72.824800 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 12.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -149.891629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.891629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.920813 (E_RNA) where: Base-Base interactions energy: -87.436 where: short stacking energy: -41.756 Base-Backbone interact. energy: 1.594 local terms energy: -69.078780 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 5.029 (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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -166.181863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.181863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.102679 (E_RNA) where: Base-Base interactions energy: -105.071 where: short stacking energy: -45.772 Base-Backbone interact. energy: -0.497 local terms energy: -65.534946 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 4.921 (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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -299.812943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.812943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.039014 (E_RNA) where: Base-Base interactions energy: -210.138 where: short stacking energy: -87.873 Base-Backbone interact. energy: -0.379 local terms energy: -94.521932 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 5.226 (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: 2 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -268.784230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.784230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.476987 (E_RNA) where: Base-Base interactions energy: -184.351 where: short stacking energy: -76.486 Base-Backbone interact. energy: -0.766 local terms energy: -88.360332 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 4.693 (S_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: 1.028571 Total energy: -259.022957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.022957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.697100 (E_RNA) where: Base-Base interactions energy: -186.906 where: short stacking energy: -74.312 Base-Backbone interact. energy: 1.558 local terms energy: -79.349577 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 5.674 (S_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: 132 Temperature: 1.092857 Total energy: -262.156647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.156647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.371105 (E_RNA) where: Base-Base interactions energy: -182.685 where: short stacking energy: -89.673 Base-Backbone interact. energy: -0.398 local terms energy: -85.288205 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -204.405017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.405017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.168086 (E_RNA) where: Base-Base interactions energy: -138.831 where: short stacking energy: -63.937 Base-Backbone interact. energy: -0.017 local terms energy: -70.320207 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -14.705 Dist. restrs. and SS energy: 4.763 (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: 8 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -193.291252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.291252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.652275 (E_RNA) where: Base-Base interactions energy: -139.868 where: short stacking energy: -58.890 Base-Backbone interact. energy: 3.723 local terms energy: -66.507574 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -154.805509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.805509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.487700 (E_RNA) where: Base-Base interactions energy: -103.890 where: short stacking energy: -50.009 Base-Backbone interact. energy: -0.934 local terms energy: -55.663288 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: 5.682 (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: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -158.799956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.799956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.444502 (E_RNA) where: Base-Base interactions energy: -103.551 where: short stacking energy: -45.305 Base-Backbone interact. energy: -0.418 local terms energy: -60.475749 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -8.238 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: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -289.350919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.350919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.346532 (E_RNA) where: Base-Base interactions energy: -206.301 where: short stacking energy: -86.336 Base-Backbone interact. energy: 0.132 local terms energy: -89.178126 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -285.298296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.298296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.500678 (E_RNA) where: Base-Base interactions energy: -201.943 where: short stacking energy: -86.140 Base-Backbone interact. energy: -0.374 local terms energy: -87.183322 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -264.974903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.974903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.769052 (E_RNA) where: Base-Base interactions energy: -187.136 where: short stacking energy: -80.360 Base-Backbone interact. energy: -1.372 local terms energy: -82.260521 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 5.794 (S_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: 133 Temperature: 1.092857 Total energy: -259.124249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.124249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.838955 (E_RNA) where: Base-Base interactions energy: -174.490 where: short stacking energy: -77.528 Base-Backbone interact. energy: -0.255 local terms energy: -91.094350 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -196.949146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.949146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.954877 (E_RNA) where: Base-Base interactions energy: -123.123 where: short stacking energy: -46.778 Base-Backbone interact. energy: -0.051 local terms energy: -80.780982 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -194.320862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.320862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.788079 (E_RNA) where: Base-Base interactions energy: -133.889 where: short stacking energy: -51.333 Base-Backbone interact. energy: -0.736 local terms energy: -67.163558 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 7.467 (S_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: 133 Temperature: 1.285714 Total energy: -164.555191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.555191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.677715 (E_RNA) where: Base-Base interactions energy: -109.555 where: short stacking energy: -47.987 Base-Backbone interact. energy: -0.284 local terms energy: -60.838662 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -145.297870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.297870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.191704 (E_RNA) where: Base-Base interactions energy: -90.618 where: short stacking energy: -32.148 Base-Backbone interact. energy: -0.272 local terms energy: -60.301801 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -285.881184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.881184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.471132 (E_RNA) where: Base-Base interactions energy: -198.408 where: short stacking energy: -91.870 Base-Backbone interact. energy: 2.546 local terms energy: -95.609722 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -275.846363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.846363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.017005 (E_RNA) where: Base-Base interactions energy: -183.420 where: short stacking energy: -78.511 Base-Backbone interact. energy: -1.828 local terms energy: -94.769517 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -256.241026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.241026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.357757 (E_RNA) where: Base-Base interactions energy: -189.140 where: short stacking energy: -78.182 Base-Backbone interact. energy: -0.311 local terms energy: -78.906266 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 12.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -246.473876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.473876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.933111 (E_RNA) where: Base-Base interactions energy: -171.191 where: short stacking energy: -77.724 Base-Backbone interact. energy: -0.976 local terms energy: -78.766249 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -203.649399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.649399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.744620 (E_RNA) where: Base-Base interactions energy: -135.945 where: short stacking energy: -57.462 Base-Backbone interact. energy: -0.567 local terms energy: -75.232520 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 8.095 (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: 7 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -189.719562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.719562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.786527 (E_RNA) where: Base-Base interactions energy: -125.578 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.244 local terms energy: -71.964658 where: bonds (distance) C4'-P energy: -9.034 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 8.067 (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: 5 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -145.869971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.869971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.570883 (E_RNA) where: Base-Base interactions energy: -81.564 where: short stacking energy: -41.763 Base-Backbone interact. energy: -0.871 local terms energy: -73.136417 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 9.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -163.123101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.123101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.023253 (E_RNA) where: Base-Base interactions energy: -107.172 where: short stacking energy: -47.902 Base-Backbone interact. energy: -0.144 local terms energy: -70.707398 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 14.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -292.589683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.589683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.854542 (E_RNA) where: Base-Base interactions energy: -199.221 where: short stacking energy: -85.026 Base-Backbone interact. energy: -1.909 local terms energy: -95.724969 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -23.451 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: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -274.008773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.008773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.172429 (E_RNA) where: Base-Base interactions energy: -198.814 where: short stacking energy: -80.073 Base-Backbone interact. energy: -0.396 local terms energy: -80.962211 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -275.603259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.603259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.706130 (E_RNA) where: Base-Base interactions energy: -176.629 where: short stacking energy: -82.927 Base-Backbone interact. energy: -0.890 local terms energy: -102.187054 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -21.447 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: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -261.245674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.245674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.568348 (E_RNA) where: Base-Base interactions energy: -179.493 where: short stacking energy: -81.513 Base-Backbone interact. energy: -1.561 local terms energy: -85.514861 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -207.966668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.966668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.513655 (E_RNA) where: Base-Base interactions energy: -139.342 where: short stacking energy: -62.658 Base-Backbone interact. energy: -1.180 local terms energy: -75.991975 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 8.547 (S_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: 135 Temperature: 1.221429 Total energy: -169.797917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.797917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.839630 (E_RNA) where: Base-Base interactions energy: -114.137 where: short stacking energy: -59.170 Base-Backbone interact. energy: -0.702 local terms energy: -64.001079 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -177.880824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.880824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.266414 (E_RNA) where: Base-Base interactions energy: -119.468 where: short stacking energy: -56.388 Base-Backbone interact. energy: -0.628 local terms energy: -64.169666 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -191.800957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.800957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.654770 (E_RNA) where: Base-Base interactions energy: -123.516 where: short stacking energy: -59.307 Base-Backbone interact. energy: -0.083 local terms energy: -73.055885 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -291.883874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.883874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.577276 (E_RNA) where: Base-Base interactions energy: -203.852 where: short stacking energy: -85.827 Base-Backbone interact. energy: 1.233 local terms energy: -94.958167 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -285.101159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.101159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.588081 (E_RNA) where: Base-Base interactions energy: -197.952 where: short stacking energy: -78.684 Base-Backbone interact. energy: 0.054 local terms energy: -93.689853 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -282.866932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.866932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.005453 (E_RNA) where: Base-Base interactions energy: -189.714 where: short stacking energy: -83.132 Base-Backbone interact. energy: -0.087 local terms energy: -98.204549 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -261.230874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.230874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.401290 (E_RNA) where: Base-Base interactions energy: -178.938 where: short stacking energy: -82.635 Base-Backbone interact. energy: -0.047 local terms energy: -85.415675 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 3.170 (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: 136 Temperature: 1.157143 Total energy: -179.121432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.121432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.718552 (E_RNA) where: Base-Base interactions energy: -113.988 where: short stacking energy: -41.638 Base-Backbone interact. energy: 0.559 local terms energy: -71.289700 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -2.725 tors. eta vs tors. theta energy: -9.451 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -202.238133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.238133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.852408 (E_RNA) where: Base-Base interactions energy: -132.392 where: short stacking energy: -60.546 Base-Backbone interact. energy: -0.693 local terms energy: -77.767546 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -174.843520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.843520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.588082 (E_RNA) where: Base-Base interactions energy: -117.407 where: short stacking energy: -61.485 Base-Backbone interact. energy: 2.198 local terms energy: -67.379781 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -6.526 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -169.548446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.548446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.487613 (E_RNA) where: Base-Base interactions energy: -114.787 where: short stacking energy: -39.174 Base-Backbone interact. energy: -0.545 local terms energy: -65.154923 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -293.383816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.383816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.765538 (E_RNA) where: Base-Base interactions energy: -201.400 where: short stacking energy: -89.924 Base-Backbone interact. energy: -2.074 local terms energy: -94.291229 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -288.246760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.246760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.670114 (E_RNA) where: Base-Base interactions energy: -202.938 where: short stacking energy: -90.345 Base-Backbone interact. energy: -1.173 local terms energy: -87.559765 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 3.423 (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: 3 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -275.791077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.791077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.584894 (E_RNA) where: Base-Base interactions energy: -198.015 where: short stacking energy: -81.797 Base-Backbone interact. energy: 0.065 local terms energy: -84.635223 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 6.794 (S_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: 1.092857 Total energy: -262.597642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.597642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.316407 (E_RNA) where: Base-Base interactions energy: -179.112 where: short stacking energy: -83.762 Base-Backbone interact. energy: 2.676 local terms energy: -89.880597 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -188.251133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.251133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.760523 (E_RNA) where: Base-Base interactions energy: -121.535 where: short stacking energy: -55.537 Base-Backbone interact. energy: -0.943 local terms energy: -71.283018 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -202.207769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.207769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.282396 (E_RNA) where: Base-Base interactions energy: -136.820 where: short stacking energy: -57.889 Base-Backbone interact. energy: 1.082 local terms energy: -75.543590 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -151.280081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.280081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.222339 (E_RNA) where: Base-Base interactions energy: -102.443 where: short stacking energy: -39.412 Base-Backbone interact. energy: 0.098 local terms energy: -61.876494 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -1.603 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 12.942 (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: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -162.260252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.260252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.545055 (E_RNA) where: Base-Base interactions energy: -108.992 where: short stacking energy: -42.794 Base-Backbone interact. energy: -0.322 local terms energy: -64.230392 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 11.285 (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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -289.507623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.507623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.775284 (E_RNA) where: Base-Base interactions energy: -203.569 where: short stacking energy: -90.926 Base-Backbone interact. energy: -0.453 local terms energy: -90.753872 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 5.268 (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: 4 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -282.853815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.853815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.208352 (E_RNA) where: Base-Base interactions energy: -198.102 where: short stacking energy: -85.984 Base-Backbone interact. energy: -1.078 local terms energy: -89.028189 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 5.355 (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: 2 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -253.922891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.922891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.302124 (E_RNA) where: Base-Base interactions energy: -170.248 where: short stacking energy: -79.800 Base-Backbone interact. energy: -0.293 local terms energy: -87.761366 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 4.379 (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: 3 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -280.558550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.558550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.723343 (E_RNA) where: Base-Base interactions energy: -205.573 where: short stacking energy: -83.625 Base-Backbone interact. energy: -0.561 local terms energy: -81.588972 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -208.309497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.309497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.821696 (E_RNA) where: Base-Base interactions energy: -135.022 where: short stacking energy: -65.146 Base-Backbone interact. energy: -0.345 local terms energy: -83.455128 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 10.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -206.025480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.025480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.723142 (E_RNA) where: Base-Base interactions energy: -139.682 where: short stacking energy: -60.012 Base-Backbone interact. energy: -0.075 local terms energy: -69.966109 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -170.324709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.324709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.724336 (E_RNA) where: Base-Base interactions energy: -112.560 where: short stacking energy: -48.321 Base-Backbone interact. energy: -0.305 local terms energy: -65.859651 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 8.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -142.483202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.483202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.520444 (E_RNA) where: Base-Base interactions energy: -93.184 where: short stacking energy: -30.187 Base-Backbone interact. energy: -0.110 local terms energy: -62.226137 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -284.698296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.698296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.840610 (E_RNA) where: Base-Base interactions energy: -196.023 where: short stacking energy: -79.997 Base-Backbone interact. energy: -0.396 local terms energy: -91.421430 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -288.481977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.481977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.056211 (E_RNA) where: Base-Base interactions energy: -196.491 where: short stacking energy: -86.841 Base-Backbone interact. energy: -0.782 local terms energy: -94.783098 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 3.574 (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: 2 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -252.657896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.657896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.453299 (E_RNA) where: Base-Base interactions energy: -171.517 where: short stacking energy: -72.590 Base-Backbone interact. energy: 0.405 local terms energy: -85.340769 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 3.795 (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: 3 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -265.252567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.252567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.548864 (E_RNA) where: Base-Base interactions energy: -181.468 where: short stacking energy: -69.940 Base-Backbone interact. energy: -0.921 local terms energy: -89.160626 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 6.296 (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: 8 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -207.559221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.559221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.557453 (E_RNA) where: Base-Base interactions energy: -135.596 where: short stacking energy: -62.046 Base-Backbone interact. energy: -0.531 local terms energy: -82.431026 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -10.409 Dist. restrs. and SS energy: 10.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -209.286414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.286414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.650370 (E_RNA) where: Base-Base interactions energy: -149.132 where: short stacking energy: -70.864 Base-Backbone interact. energy: -1.246 local terms energy: -62.273245 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 3.364 (S_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: 139 Temperature: 1.285714 Total energy: -174.417362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.417362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.479942 (E_RNA) where: Base-Base interactions energy: -119.381 where: short stacking energy: -58.607 Base-Backbone interact. energy: 1.918 local terms energy: -64.016735 where: bonds (distance) C4'-P energy: -8.567 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -151.542323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.542323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.536771 (E_RNA) where: Base-Base interactions energy: -97.898 where: short stacking energy: -42.214 Base-Backbone interact. energy: -1.255 local terms energy: -60.384443 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -292.453892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.453892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.845050 (E_RNA) where: Base-Base interactions energy: -201.854 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.674 local terms energy: -93.317164 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -288.284245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.284245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.923366 (E_RNA) where: Base-Base interactions energy: -194.488 where: short stacking energy: -91.362 Base-Backbone interact. energy: -0.415 local terms energy: -98.019989 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -253.647839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.647839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.742765 (E_RNA) where: Base-Base interactions energy: -175.942 where: short stacking energy: -75.122 Base-Backbone interact. energy: 2.000 local terms energy: -81.800611 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -256.846902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.846902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.481917 (E_RNA) where: Base-Base interactions energy: -182.879 where: short stacking energy: -84.672 Base-Backbone interact. energy: 2.571 local terms energy: -86.173494 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -233.288035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.288035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.108940 (E_RNA) where: Base-Base interactions energy: -151.191 where: short stacking energy: -69.021 Base-Backbone interact. energy: -0.308 local terms energy: -85.609952 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 3.821 (S_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: 140 Temperature: 1.221429 Total energy: -198.795399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.795399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569331 (E_RNA) where: Base-Base interactions energy: -142.395 where: short stacking energy: -55.646 Base-Backbone interact. energy: 0.130 local terms energy: -72.304331 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 15.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -183.300006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.300006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.004170 (E_RNA) where: Base-Base interactions energy: -118.592 where: short stacking energy: -51.891 Base-Backbone interact. energy: 0.447 local terms energy: -70.858547 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -142.391706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.391706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.892795 (E_RNA) where: Base-Base interactions energy: -88.082 where: short stacking energy: -34.735 Base-Backbone interact. energy: 0.984 local terms energy: -63.794040 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -282.409914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.409914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.321673 (E_RNA) where: Base-Base interactions energy: -187.586 where: short stacking energy: -87.628 Base-Backbone interact. energy: -0.789 local terms energy: -97.946774 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -301.386807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.386807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.243881 (E_RNA) where: Base-Base interactions energy: -198.008 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.988 local terms energy: -106.247962 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -250.037443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.037443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.180371 (E_RNA) where: Base-Base interactions energy: -177.039 where: short stacking energy: -76.576 Base-Backbone interact. energy: -0.970 local terms energy: -75.171451 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -259.599174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.599174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.419868 (E_RNA) where: Base-Base interactions energy: -189.640 where: short stacking energy: -77.954 Base-Backbone interact. energy: -0.756 local terms energy: -79.024482 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -225.863820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.863820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.914328 (E_RNA) where: Base-Base interactions energy: -147.097 where: short stacking energy: -67.348 Base-Backbone interact. energy: -0.136 local terms energy: -83.681669 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -185.786727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.786727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.239797 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -55.083 Base-Backbone interact. energy: -0.975 local terms energy: -73.167757 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -170.830759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.830759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.960714 (E_RNA) where: Base-Base interactions energy: -111.521 where: short stacking energy: -55.279 Base-Backbone interact. energy: -0.132 local terms energy: -70.307473 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 11.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -150.797503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.797503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.375102 (E_RNA) where: Base-Base interactions energy: -103.588 where: short stacking energy: -52.771 Base-Backbone interact. energy: -0.608 local terms energy: -56.178846 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -284.962745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.962745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.334409 (E_RNA) where: Base-Base interactions energy: -186.498 where: short stacking energy: -78.242 Base-Backbone interact. energy: -1.404 local terms energy: -101.432332 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 4.372 (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: 6 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -280.097769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.097769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.423119 (E_RNA) where: Base-Base interactions energy: -192.545 where: short stacking energy: -91.978 Base-Backbone interact. energy: -1.270 local terms energy: -90.608039 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 4.325 (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: 3 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -253.306045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.306045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.156177 (E_RNA) where: Base-Base interactions energy: -177.743 where: short stacking energy: -83.181 Base-Backbone interact. energy: -0.157 local terms energy: -84.255323 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 8.850 (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: 2 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -250.310296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.310296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.608276 (E_RNA) where: Base-Base interactions energy: -181.068 where: short stacking energy: -76.618 Base-Backbone interact. energy: 0.996 local terms energy: -75.536213 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 5.298 (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: 5 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -222.704755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.704755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.264410 (E_RNA) where: Base-Base interactions energy: -142.683 where: short stacking energy: -53.728 Base-Backbone interact. energy: -0.448 local terms energy: -83.132579 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -20.760 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: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -173.177322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.177322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.861726 (E_RNA) where: Base-Base interactions energy: -109.280 where: short stacking energy: -47.158 Base-Backbone interact. energy: -0.313 local terms energy: -76.268119 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 12.684 (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: 7 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -192.573601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.573601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.518595 (E_RNA) where: Base-Base interactions energy: -128.504 where: short stacking energy: -64.810 Base-Backbone interact. energy: -0.465 local terms energy: -69.550044 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -10.310 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -165.891305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.891305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.463679 (E_RNA) where: Base-Base interactions energy: -108.069 where: short stacking energy: -54.627 Base-Backbone interact. energy: -0.262 local terms energy: -62.133270 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -280.493372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.493372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.323223 (E_RNA) where: Base-Base interactions energy: -192.014 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.647 local terms energy: -93.661854 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -274.266520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.266520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.900300 (E_RNA) where: Base-Base interactions energy: -193.767 where: short stacking energy: -78.461 Base-Backbone interact. energy: -0.455 local terms energy: -85.677977 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 5.634 (S_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: 143 Temperature: 1.028571 Total energy: -269.848346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.848346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.651647 (E_RNA) where: Base-Base interactions energy: -183.900 where: short stacking energy: -90.855 Base-Backbone interact. energy: -0.620 local terms energy: -88.131834 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 2.803 (S_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: 143 Temperature: 1.092857 Total energy: -232.866860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.866860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.549854 (E_RNA) where: Base-Base interactions energy: -151.781 where: short stacking energy: -72.081 Base-Backbone interact. energy: -0.986 local terms energy: -84.782835 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -217.989774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.989774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.752216 (E_RNA) where: Base-Base interactions energy: -141.812 where: short stacking energy: -59.094 Base-Backbone interact. energy: -0.651 local terms energy: -79.289457 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -195.887697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.887697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.039898 (E_RNA) where: Base-Base interactions energy: -124.694 where: short stacking energy: -54.596 Base-Backbone interact. energy: -0.168 local terms energy: -76.177793 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -164.601914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.601914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.619428 (E_RNA) where: Base-Base interactions energy: -109.245 where: short stacking energy: -43.573 Base-Backbone interact. energy: 0.121 local terms energy: -66.495104 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -11.242 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 11.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -168.604458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.604458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.162673 (E_RNA) where: Base-Base interactions energy: -102.359 where: short stacking energy: -45.613 Base-Backbone interact. energy: 0.559 local terms energy: -70.363080 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -278.545932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.545932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.419216 (E_RNA) where: Base-Base interactions energy: -199.053 where: short stacking energy: -81.385 Base-Backbone interact. energy: -0.461 local terms energy: -84.905792 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 5.873 (S_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: 0.964286 Total energy: -285.605557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.605557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.333660 (E_RNA) where: Base-Base interactions energy: -196.900 where: short stacking energy: -86.523 Base-Backbone interact. energy: 0.346 local terms energy: -94.779124 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 5.728 (S_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: 144 Temperature: 1.028571 Total energy: -278.221218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.221218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.160496 (E_RNA) where: Base-Base interactions energy: -191.822 where: short stacking energy: -83.640 Base-Backbone interact. energy: -0.701 local terms energy: -90.637840 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 4.939 (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: 2 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -230.642810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.642810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.118471 (E_RNA) where: Base-Base interactions energy: -164.018 where: short stacking energy: -66.511 Base-Backbone interact. energy: -0.505 local terms energy: -69.594871 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 3.476 (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: 5 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -223.657376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.657376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.789290 (E_RNA) where: Base-Base interactions energy: -146.414 where: short stacking energy: -65.585 Base-Backbone interact. energy: -0.079 local terms energy: -81.296301 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -191.620750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.620750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.719906 (E_RNA) where: Base-Base interactions energy: -120.114 where: short stacking energy: -55.196 Base-Backbone interact. energy: -0.315 local terms energy: -78.290523 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -166.226985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.226985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.529874 (E_RNA) where: Base-Base interactions energy: -115.744 where: short stacking energy: -42.210 Base-Backbone interact. energy: 0.213 local terms energy: -55.998905 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -1.835 Dist. restrs. and SS energy: 5.303 (S_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: 144 Temperature: 1.350000 Total energy: -183.585982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.585982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.000917 (E_RNA) where: Base-Base interactions energy: -121.489 where: short stacking energy: -49.830 Base-Backbone interact. energy: -0.352 local terms energy: -67.160196 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -293.215855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.215855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.009254 (E_RNA) where: Base-Base interactions energy: -202.611 where: short stacking energy: -77.078 Base-Backbone interact. energy: 0.033 local terms energy: -97.431742 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -277.093558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.093558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.739182 (E_RNA) where: Base-Base interactions energy: -193.357 where: short stacking energy: -86.658 Base-Backbone interact. energy: -1.282 local terms energy: -86.100087 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 3.646 (S_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: 1.028571 Total energy: -277.220922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.220922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.907857 (E_RNA) where: Base-Base interactions energy: -189.739 where: short stacking energy: -76.916 Base-Backbone interact. energy: -0.589 local terms energy: -91.579700 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -237.444306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.444306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.239540 (E_RNA) where: Base-Base interactions energy: -152.413 where: short stacking energy: -67.641 Base-Backbone interact. energy: -0.009 local terms energy: -88.818359 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 3.795 (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: 2 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -226.933277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.933277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.649746 (E_RNA) where: Base-Base interactions energy: -150.792 where: short stacking energy: -65.518 Base-Backbone interact. energy: 0.522 local terms energy: -82.380214 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 5.716 (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: 7 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -175.709962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.709962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.697019 (E_RNA) where: Base-Base interactions energy: -113.463 where: short stacking energy: -43.659 Base-Backbone interact. energy: -0.440 local terms energy: -67.794568 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 5.987 (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: 1 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -156.927020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.927020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.497821 (E_RNA) where: Base-Base interactions energy: -99.903 where: short stacking energy: -44.695 Base-Backbone interact. energy: -0.593 local terms energy: -61.001906 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 4.571 (S_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: 145 Temperature: 1.350000 Total energy: -170.571716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.571716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.565777 (E_RNA) where: Base-Base interactions energy: -115.639 where: short stacking energy: -41.066 Base-Backbone interact. energy: -0.566 local terms energy: -60.360968 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -290.393092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.393092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.556729 (E_RNA) where: Base-Base interactions energy: -195.315 where: short stacking energy: -87.405 Base-Backbone interact. energy: -2.042 local terms energy: -96.199868 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -24.114 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: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -280.573976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.573976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.066269 (E_RNA) where: Base-Base interactions energy: -199.167 where: short stacking energy: -90.351 Base-Backbone interact. energy: 0.915 local terms energy: -87.814157 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 5.492 (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: 4 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -267.840091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.840091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.398354 (E_RNA) where: Base-Base interactions energy: -190.595 where: short stacking energy: -84.977 Base-Backbone interact. energy: 0.194 local terms energy: -82.996799 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 5.558 (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: 5 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -227.749114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.749114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.474003 (E_RNA) where: Base-Base interactions energy: -140.565 where: short stacking energy: -71.663 Base-Backbone interact. energy: -0.000 local terms energy: -90.908467 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -212.757614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.757614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.482030 (E_RNA) where: Base-Base interactions energy: -138.386 where: short stacking energy: -59.231 Base-Backbone interact. energy: -0.265 local terms energy: -76.831159 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -188.437122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.437122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.061793 (E_RNA) where: Base-Base interactions energy: -127.998 where: short stacking energy: -57.121 Base-Backbone interact. energy: 1.247 local terms energy: -66.311389 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -172.654435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.654435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.990971 (E_RNA) where: Base-Base interactions energy: -120.697 where: short stacking energy: -50.577 Base-Backbone interact. energy: -0.168 local terms energy: -60.125873 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 8.337 (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: 146 Temperature: 1.350000 Total energy: -156.128582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.128582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.694068 (E_RNA) where: Base-Base interactions energy: -104.321 where: short stacking energy: -51.826 Base-Backbone interact. energy: -0.063 local terms energy: -57.309425 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -295.061313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.061313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.117947 (E_RNA) where: Base-Base interactions energy: -205.611 where: short stacking energy: -88.293 Base-Backbone interact. energy: 0.014 local terms energy: -92.521205 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -272.370652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.370652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.028953 (E_RNA) where: Base-Base interactions energy: -191.920 where: short stacking energy: -81.354 Base-Backbone interact. energy: -0.153 local terms energy: -85.955400 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 5.658 (S_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: 1.028571 Total energy: -280.288472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.288472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.498524 (E_RNA) where: Base-Base interactions energy: -199.596 where: short stacking energy: -85.436 Base-Backbone interact. energy: -0.857 local terms energy: -85.046040 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 5.210 (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: 2 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -225.993701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.993701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.259917 (E_RNA) where: Base-Base interactions energy: -152.600 where: short stacking energy: -66.658 Base-Backbone interact. energy: 1.382 local terms energy: -79.042338 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 4.266 (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: 5 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -216.551579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.414915 (E_RNA) where: Base-Base interactions energy: -139.472 where: short stacking energy: -64.120 Base-Backbone interact. energy: -0.233 local terms energy: -80.709469 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 3.863 (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: 8 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -183.213890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.213890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.441269 (E_RNA) where: Base-Base interactions energy: -118.974 where: short stacking energy: -53.223 Base-Backbone interact. energy: -0.423 local terms energy: -73.044607 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 9.227 (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: 7 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -171.705933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.705933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.720329 (E_RNA) where: Base-Base interactions energy: -110.647 where: short stacking energy: -42.846 Base-Backbone interact. energy: -0.872 local terms energy: -68.201364 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -139.118353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.118353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.425841 (E_RNA) where: Base-Base interactions energy: -92.486 where: short stacking energy: -41.320 Base-Backbone interact. energy: -0.836 local terms energy: -58.104040 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 12.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -298.075370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.075370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.380819 (E_RNA) where: Base-Base interactions energy: -200.885 where: short stacking energy: -91.390 Base-Backbone interact. energy: -0.974 local terms energy: -100.522657 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 4.305 (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: 3 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -274.137645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.137645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.571850 (E_RNA) where: Base-Base interactions energy: -182.723 where: short stacking energy: -67.799 Base-Backbone interact. energy: -1.264 local terms energy: -98.585151 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 8.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -279.309635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.309635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.860237 (E_RNA) where: Base-Base interactions energy: -191.562 where: short stacking energy: -81.699 Base-Backbone interact. energy: -0.663 local terms energy: -90.635072 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -23.940 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -221.357357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.357357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.136319 (E_RNA) where: Base-Base interactions energy: -138.986 where: short stacking energy: -64.012 Base-Backbone interact. energy: -0.495 local terms energy: -91.655668 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -217.225713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.225713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.032890 (E_RNA) where: Base-Base interactions energy: -144.323 where: short stacking energy: -62.901 Base-Backbone interact. energy: 1.474 local terms energy: -79.183929 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 4.807 (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: 8 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -206.815473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.815473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.377337 (E_RNA) where: Base-Base interactions energy: -134.289 where: short stacking energy: -55.701 Base-Backbone interact. energy: -0.976 local terms energy: -77.112301 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 5.562 (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: 7 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -213.121634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.121634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.581761 (E_RNA) where: Base-Base interactions energy: -147.046 where: short stacking energy: -60.828 Base-Backbone interact. energy: 0.578 local terms energy: -71.114268 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -172.559803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.559803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.370960 (E_RNA) where: Base-Base interactions energy: -113.916 where: short stacking energy: -52.896 Base-Backbone interact. energy: -0.566 local terms energy: -69.889664 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 11.811 (S_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: 149 Temperature: 0.900000 Total energy: -295.655703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.655703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.228301 (E_RNA) where: Base-Base interactions energy: -203.554 where: short stacking energy: -87.871 Base-Backbone interact. energy: -0.906 local terms energy: -94.769052 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 3.573 (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: 4 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -270.202196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.202196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.085720 (E_RNA) where: Base-Base interactions energy: -184.761 where: short stacking energy: -74.248 Base-Backbone interact. energy: -0.743 local terms energy: -88.582200 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -18.173 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: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -269.116672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.116672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.333059 (E_RNA) where: Base-Base interactions energy: -185.294 where: short stacking energy: -74.161 Base-Backbone interact. energy: -1.002 local terms energy: -89.037093 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -224.157750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.157750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.438862 (E_RNA) where: Base-Base interactions energy: -143.436 where: short stacking energy: -66.493 Base-Backbone interact. energy: -0.118 local terms energy: -83.884148 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -15.000 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: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -185.951601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.951601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.337988 (E_RNA) where: Base-Base interactions energy: -123.528 where: short stacking energy: -52.043 Base-Backbone interact. energy: 2.121 local terms energy: -70.930542 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 6.386 (S_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: 149 Temperature: 1.221429 Total energy: -194.944461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.944461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.036889 (E_RNA) where: Base-Base interactions energy: -125.593 where: short stacking energy: -57.474 Base-Backbone interact. energy: -0.185 local terms energy: -74.257946 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 5.092 (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: 7 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -218.160762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.160762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.739713 (E_RNA) where: Base-Base interactions energy: -150.572 where: short stacking energy: -64.861 Base-Backbone interact. energy: -0.483 local terms energy: -72.684913 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 5.579 (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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -165.807479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.807479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.131323 (E_RNA) where: Base-Base interactions energy: -108.416 where: short stacking energy: -45.971 Base-Backbone interact. energy: -0.541 local terms energy: -68.174993 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 11.324 (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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -296.663674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.663674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.451951 (E_RNA) where: Base-Base interactions energy: -206.360 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.839 local terms energy: -95.253834 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -269.951821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.951821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.195429 (E_RNA) where: Base-Base interactions energy: -191.522 where: short stacking energy: -76.464 Base-Backbone interact. energy: -1.298 local terms energy: -81.375426 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 4.244 (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: 150 Temperature: 1.028571 Total energy: -266.749929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.749929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.814731 (E_RNA) where: Base-Base interactions energy: -193.076 where: short stacking energy: -77.215 Base-Backbone interact. energy: -0.305 local terms energy: -81.433744 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -237.247096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.247096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.590272 (E_RNA) where: Base-Base interactions energy: -161.301 where: short stacking energy: -67.303 Base-Backbone interact. energy: -0.116 local terms energy: -81.172465 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -223.931203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.931203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.899487 (E_RNA) where: Base-Base interactions energy: -166.390 where: short stacking energy: -65.557 Base-Backbone interact. energy: -0.093 local terms energy: -66.416863 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: 8.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -196.249644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.249644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.320921 (E_RNA) where: Base-Base interactions energy: -125.018 where: short stacking energy: -62.443 Base-Backbone interact. energy: -0.212 local terms energy: -81.091474 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 10.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -213.718236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.718236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.814590 (E_RNA) where: Base-Base interactions energy: -145.013 where: short stacking energy: -70.894 Base-Backbone interact. energy: -0.426 local terms energy: -75.376173 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -174.264389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.264389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.528497 (E_RNA) where: Base-Base interactions energy: -124.996 where: short stacking energy: -51.405 Base-Backbone interact. energy: -0.171 local terms energy: -59.361218 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 10.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -295.426057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.426057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.778774 (E_RNA) where: Base-Base interactions energy: -204.963 where: short stacking energy: -87.961 Base-Backbone interact. energy: -0.635 local terms energy: -96.180646 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -23.963 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -272.575605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.575605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.673311 (E_RNA) where: Base-Base interactions energy: -198.299 where: short stacking energy: -79.703 Base-Backbone interact. energy: -1.499 local terms energy: -79.875228 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -276.086750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.086750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.864995 (E_RNA) where: Base-Base interactions energy: -189.835 where: short stacking energy: -78.894 Base-Backbone interact. energy: -0.606 local terms energy: -90.424037 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -246.615355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.615355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.677061 (E_RNA) where: Base-Base interactions energy: -173.604 where: short stacking energy: -72.696 Base-Backbone interact. energy: -0.131 local terms energy: -80.941404 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 8.062 (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: 5 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -216.428019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.428019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.255846 (E_RNA) where: Base-Base interactions energy: -140.940 where: short stacking energy: -61.761 Base-Backbone interact. energy: -1.789 local terms energy: -79.526778 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -194.081074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.081074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.819995 (E_RNA) where: Base-Base interactions energy: -126.912 where: short stacking energy: -52.732 Base-Backbone interact. energy: 0.790 local terms energy: -74.697790 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 6.739 (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: 2 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -180.016482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.016482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.399610 (E_RNA) where: Base-Base interactions energy: -114.665 where: short stacking energy: -61.009 Base-Backbone interact. energy: -1.337 local terms energy: -71.397353 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 7.383 (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: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -197.054234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.054234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.315252 (E_RNA) where: Base-Base interactions energy: -141.451 where: short stacking energy: -59.956 Base-Backbone interact. energy: 0.537 local terms energy: -63.401842 where: bonds (distance) C4'-P energy: -6.389 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -295.223285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.223285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.491548 (E_RNA) where: Base-Base interactions energy: -200.328 where: short stacking energy: -84.715 Base-Backbone interact. energy: -0.279 local terms energy: -97.884637 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -23.525 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -281.890700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.890700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.190945 (E_RNA) where: Base-Base interactions energy: -201.768 where: short stacking energy: -93.209 Base-Backbone interact. energy: -1.229 local terms energy: -89.193843 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -277.140978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.140978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.115936 (E_RNA) where: Base-Base interactions energy: -187.472 where: short stacking energy: -73.952 Base-Backbone interact. energy: -0.359 local terms energy: -94.284884 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -206.244946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.244946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.520081 (E_RNA) where: Base-Base interactions energy: -143.783 where: short stacking energy: -51.065 Base-Backbone interact. energy: -0.620 local terms energy: -68.116849 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -224.339988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.339988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.793217 (E_RNA) where: Base-Base interactions energy: -150.954 where: short stacking energy: -73.994 Base-Backbone interact. energy: 0.070 local terms energy: -76.909839 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -204.733561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.733561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.923557 (E_RNA) where: Base-Base interactions energy: -140.649 where: short stacking energy: -61.095 Base-Backbone interact. energy: -0.653 local terms energy: -68.620881 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -218.228027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.228027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.334115 (E_RNA) where: Base-Base interactions energy: -144.996 where: short stacking energy: -58.110 Base-Backbone interact. energy: -0.692 local terms energy: -75.646660 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -175.405035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.405035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.814802 (E_RNA) where: Base-Base interactions energy: -126.289 where: short stacking energy: -53.396 Base-Backbone interact. energy: -0.463 local terms energy: -61.062892 where: bonds (distance) C4'-P energy: -9.924 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 12.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -286.483667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.483667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.114000 (E_RNA) where: Base-Base interactions energy: -200.048 where: short stacking energy: -79.228 Base-Backbone interact. energy: -1.128 local terms energy: -88.937531 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -280.045948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.045948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.544929 (E_RNA) where: Base-Base interactions energy: -202.783 where: short stacking energy: -83.867 Base-Backbone interact. energy: -0.354 local terms energy: -86.407746 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 9.499 (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: 4 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -279.884482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.884482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.349619 (E_RNA) where: Base-Base interactions energy: -184.734 where: short stacking energy: -76.832 Base-Backbone interact. energy: -1.081 local terms energy: -100.534232 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 6.465 (S_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: 153 Temperature: 1.092857 Total energy: -206.173758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.173758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.592197 (E_RNA) where: Base-Base interactions energy: -136.413 where: short stacking energy: -56.119 Base-Backbone interact. energy: 0.388 local terms energy: -75.567751 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -209.341481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.341481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.241890 (E_RNA) where: Base-Base interactions energy: -155.769 where: short stacking energy: -61.505 Base-Backbone interact. energy: -0.834 local terms energy: -58.638453 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -11.207 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -208.302704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.302704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.927035 (E_RNA) where: Base-Base interactions energy: -133.819 where: short stacking energy: -55.043 Base-Backbone interact. energy: -0.214 local terms energy: -78.893467 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -196.683965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.683965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.883029 (E_RNA) where: Base-Base interactions energy: -136.826 where: short stacking energy: -51.482 Base-Backbone interact. energy: -0.743 local terms energy: -63.313481 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -180.508242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.508242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.713341 (E_RNA) where: Base-Base interactions energy: -109.565 where: short stacking energy: -51.596 Base-Backbone interact. energy: -0.245 local terms energy: -75.904116 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -289.219081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.219081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.427849 (E_RNA) where: Base-Base interactions energy: -202.106 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.240 local terms energy: -91.081971 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 4.209 (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: 3 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -273.344910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.344910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.697010 (E_RNA) where: Base-Base interactions energy: -188.172 where: short stacking energy: -82.539 Base-Backbone interact. energy: -1.037 local terms energy: -93.487923 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -270.478655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.478655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.911260 (E_RNA) where: Base-Base interactions energy: -182.827 where: short stacking energy: -77.433 Base-Backbone interact. energy: -1.801 local terms energy: -91.282973 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -206.355903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.355903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.802919 (E_RNA) where: Base-Base interactions energy: -141.296 where: short stacking energy: -58.721 Base-Backbone interact. energy: -0.450 local terms energy: -70.057640 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -226.644989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.644989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.096999 (E_RNA) where: Base-Base interactions energy: -142.493 where: short stacking energy: -63.622 Base-Backbone interact. energy: -0.959 local terms energy: -89.644852 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 6.452 (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: 8 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -208.368234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.368234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.481658 (E_RNA) where: Base-Base interactions energy: -144.072 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.658 local terms energy: -69.752064 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 6.113 (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: 154 Temperature: 1.285714 Total energy: -203.235402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.235402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.129847 (E_RNA) where: Base-Base interactions energy: -143.397 where: short stacking energy: -55.818 Base-Backbone interact. energy: -0.444 local terms energy: -63.289542 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 3.894 (S_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: 1.350000 Total energy: -174.427607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.427607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.816297 (E_RNA) where: Base-Base interactions energy: -102.992 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.411 local terms energy: -78.413994 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 7.389 (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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -286.880614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.880614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.675707 (E_RNA) where: Base-Base interactions energy: -199.633 where: short stacking energy: -88.331 Base-Backbone interact. energy: 1.200 local terms energy: -92.243219 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -291.814260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.814260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.097484 (E_RNA) where: Base-Base interactions energy: -196.074 where: short stacking energy: -94.011 Base-Backbone interact. energy: -0.048 local terms energy: -97.975698 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -263.323213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.323213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.396580 (E_RNA) where: Base-Base interactions energy: -180.870 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.179 local terms energy: -90.347013 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 8.073 (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: 155 Temperature: 1.092857 Total energy: -222.925762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.925762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.160660 (E_RNA) where: Base-Base interactions energy: -150.868 where: short stacking energy: -72.773 Base-Backbone interact. energy: -0.541 local terms energy: -75.751222 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -208.507846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.507846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.619328 (E_RNA) where: Base-Base interactions energy: -139.209 where: short stacking energy: -62.011 Base-Backbone interact. energy: -0.202 local terms energy: -77.208248 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -211.440350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.440350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.009885 (E_RNA) where: Base-Base interactions energy: -144.150 where: short stacking energy: -71.236 Base-Backbone interact. energy: 0.484 local terms energy: -75.343203 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -193.408267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.408267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.315032 (E_RNA) where: Base-Base interactions energy: -133.190 where: short stacking energy: -53.433 Base-Backbone interact. energy: -1.028 local terms energy: -66.097146 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 6.907 (S_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: 155 Temperature: 1.350000 Total energy: -183.452783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.452783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.804396 (E_RNA) where: Base-Base interactions energy: -113.499 where: short stacking energy: -55.127 Base-Backbone interact. energy: -0.338 local terms energy: -82.967544 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 13.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -289.353080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.353080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.232920 (E_RNA) where: Base-Base interactions energy: -194.303 where: short stacking energy: -86.041 Base-Backbone interact. energy: -1.118 local terms energy: -97.812271 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 3.880 (S_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: 0.964286 Total energy: -285.965966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.965966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.569052 (E_RNA) where: Base-Base interactions energy: -188.134 where: short stacking energy: -78.467 Base-Backbone interact. energy: -0.308 local terms energy: -100.126954 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -256.671931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.671931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.384614 (E_RNA) where: Base-Base interactions energy: -178.937 where: short stacking energy: -75.310 Base-Backbone interact. energy: -0.672 local terms energy: -84.776070 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -234.352030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.352030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.691876 (E_RNA) where: Base-Base interactions energy: -161.402 where: short stacking energy: -80.568 Base-Backbone interact. energy: 0.918 local terms energy: -78.207958 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -218.309900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.309900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.738894 (E_RNA) where: Base-Base interactions energy: -152.612 where: short stacking energy: -54.684 Base-Backbone interact. energy: -1.394 local terms energy: -69.732459 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 5.429 (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: 8 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -185.099615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.099615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.063468 (E_RNA) where: Base-Base interactions energy: -128.734 where: short stacking energy: -53.333 Base-Backbone interact. energy: -0.042 local terms energy: -66.287606 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 9.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -212.757861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.757861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.429922 (E_RNA) where: Base-Base interactions energy: -149.803 where: short stacking energy: -62.616 Base-Backbone interact. energy: 2.688 local terms energy: -72.314601 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 6.672 (S_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: 156 Temperature: 1.350000 Total energy: -164.828842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.828842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.975726 (E_RNA) where: Base-Base interactions energy: -120.125 where: short stacking energy: -48.666 Base-Backbone interact. energy: -0.410 local terms energy: -53.441000 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -286.901339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.901339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.744760 (E_RNA) where: Base-Base interactions energy: -199.991 where: short stacking energy: -90.112 Base-Backbone interact. energy: -0.234 local terms energy: -91.519071 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 4.843 (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: 6 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -286.634476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.634476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.325742 (E_RNA) where: Base-Base interactions energy: -202.554 where: short stacking energy: -92.169 Base-Backbone interact. energy: -0.895 local terms energy: -87.876310 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 4.691 (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: 157 Temperature: 1.028571 Total energy: -272.463739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.463739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.427656 (E_RNA) where: Base-Base interactions energy: -195.920 where: short stacking energy: -86.617 Base-Backbone interact. energy: 2.186 local terms energy: -87.694268 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 8.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -239.657845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.657845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.975620 (E_RNA) where: Base-Base interactions energy: -155.315 where: short stacking energy: -74.991 Base-Backbone interact. energy: -0.930 local terms energy: -88.730301 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 5.318 (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: 5 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -190.365210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.365210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.506865 (E_RNA) where: Base-Base interactions energy: -130.261 where: short stacking energy: -50.599 Base-Backbone interact. energy: 0.565 local terms energy: -68.810706 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -216.443260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.443260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.519585 (E_RNA) where: Base-Base interactions energy: -158.269 where: short stacking energy: -65.607 Base-Backbone interact. energy: 1.236 local terms energy: -67.486545 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -215.865893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.865893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.904146 (E_RNA) where: Base-Base interactions energy: -141.890 where: short stacking energy: -68.919 Base-Backbone interact. energy: -0.953 local terms energy: -79.060908 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -147.521807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.521807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.605471 (E_RNA) where: Base-Base interactions energy: -103.676 where: short stacking energy: -46.685 Base-Backbone interact. energy: 0.501 local terms energy: -61.430363 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 17.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -280.545190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.545190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.646141 (E_RNA) where: Base-Base interactions energy: -186.717 where: short stacking energy: -82.687 Base-Backbone interact. energy: -1.365 local terms energy: -97.563967 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -288.431834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.431834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.806415 (E_RNA) where: Base-Base interactions energy: -197.223 where: short stacking energy: -85.777 Base-Backbone interact. energy: -0.769 local terms energy: -95.814300 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -263.991758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.991758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.072947 (E_RNA) where: Base-Base interactions energy: -181.042 where: short stacking energy: -74.899 Base-Backbone interact. energy: -1.732 local terms energy: -89.298082 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -233.484113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.484113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.951512 (E_RNA) where: Base-Base interactions energy: -155.484 where: short stacking energy: -75.727 Base-Backbone interact. energy: -0.242 local terms energy: -81.225924 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -202.912474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.912474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.122998 (E_RNA) where: Base-Base interactions energy: -136.244 where: short stacking energy: -67.923 Base-Backbone interact. energy: -0.348 local terms energy: -70.530999 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 4.211 (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: 8 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -191.425308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.425308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.033659 (E_RNA) where: Base-Base interactions energy: -132.327 where: short stacking energy: -54.901 Base-Backbone interact. energy: -0.917 local terms energy: -68.789660 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 10.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -185.935537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.935537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.025427 (E_RNA) where: Base-Base interactions energy: -119.500 where: short stacking energy: -51.999 Base-Backbone interact. energy: -0.243 local terms energy: -70.282508 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -168.348083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.348083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.449201 (E_RNA) where: Base-Base interactions energy: -113.989 where: short stacking energy: -50.400 Base-Backbone interact. energy: -1.314 local terms energy: -61.145996 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -287.954742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.954742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.005307 (E_RNA) where: Base-Base interactions energy: -203.456 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.915 local terms energy: -87.634305 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -269.589533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.589533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.980666 (E_RNA) where: Base-Base interactions energy: -187.518 where: short stacking energy: -72.058 Base-Backbone interact. energy: -0.532 local terms energy: -88.931325 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 7.391 (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: 4 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -275.691126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.691126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.871208 (E_RNA) where: Base-Base interactions energy: -192.968 where: short stacking energy: -88.849 Base-Backbone interact. energy: 0.664 local terms energy: -88.567085 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 5.180 (S_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: 159 Temperature: 1.092857 Total energy: -208.984789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.984789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.642061 (E_RNA) where: Base-Base interactions energy: -134.996 where: short stacking energy: -61.797 Base-Backbone interact. energy: -0.328 local terms energy: -76.317736 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -216.418780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.418780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.416917 (E_RNA) where: Base-Base interactions energy: -138.580 where: short stacking energy: -68.999 Base-Backbone interact. energy: -1.071 local terms energy: -83.766176 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -195.691097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.691097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.549433 (E_RNA) where: Base-Base interactions energy: -125.978 where: short stacking energy: -54.089 Base-Backbone interact. energy: -1.867 local terms energy: -73.704551 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -12.056 Dist. restrs. and SS energy: 5.858 (S_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: 159 Temperature: 1.285714 Total energy: -177.060611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.060611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.999046 (E_RNA) where: Base-Base interactions energy: -115.282 where: short stacking energy: -49.865 Base-Backbone interact. energy: -0.262 local terms energy: -72.454707 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 10.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -209.109587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.109587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.675014 (E_RNA) where: Base-Base interactions energy: -140.665 where: short stacking energy: -71.255 Base-Backbone interact. energy: -0.746 local terms energy: -72.264281 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -18.881 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: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -284.811533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.811533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.870000 (E_RNA) where: Base-Base interactions energy: -195.864 where: short stacking energy: -89.734 Base-Backbone interact. energy: 0.415 local terms energy: -95.420930 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -276.369156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.369156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.818473 (E_RNA) where: Base-Base interactions energy: -193.286 where: short stacking energy: -76.301 Base-Backbone interact. energy: -0.317 local terms energy: -88.215003 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 5.449 (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: 5 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -248.805534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.805534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.994525 (E_RNA) where: Base-Base interactions energy: -161.985 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.069 local terms energy: -89.940447 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -272.889989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.889989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.430137 (E_RNA) where: Base-Base interactions energy: -188.290 where: short stacking energy: -83.772 Base-Backbone interact. energy: -0.571 local terms energy: -90.568654 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -204.303447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.303447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.119459 (E_RNA) where: Base-Base interactions energy: -151.982 where: short stacking energy: -63.328 Base-Backbone interact. energy: -0.249 local terms energy: -56.887827 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -9.526 flat angles C4'-P-C4' energy: -8.572 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -10.620 Dist. restrs. and SS energy: 4.816 (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: 7 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -204.572136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.572136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.433418 (E_RNA) where: Base-Base interactions energy: -136.516 where: short stacking energy: -68.003 Base-Backbone interact. energy: -0.892 local terms energy: -75.024979 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -213.877366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.877366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.729777 (E_RNA) where: Base-Base interactions energy: -143.435 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.958 local terms energy: -75.335917 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -188.759790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.759790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.198159 (E_RNA) where: Base-Base interactions energy: -128.516 where: short stacking energy: -49.574 Base-Backbone interact. energy: 0.685 local terms energy: -70.367046 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 9.438 (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: 161 Temperature: 0.900000 Total energy: -289.189949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.189949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.763830 (E_RNA) where: Base-Base interactions energy: -194.076 where: short stacking energy: -81.166 Base-Backbone interact. energy: 1.496 local terms energy: -101.183757 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -249.996571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.996571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.179568 (E_RNA) where: Base-Base interactions energy: -167.641 where: short stacking energy: -78.973 Base-Backbone interact. energy: -0.074 local terms energy: -85.464234 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -259.390668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.390668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.470405 (E_RNA) where: Base-Base interactions energy: -182.118 where: short stacking energy: -71.061 Base-Backbone interact. energy: 0.674 local terms energy: -84.027302 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -220.215326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.215326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.365683 (E_RNA) where: Base-Base interactions energy: -147.542 where: short stacking energy: -65.713 Base-Backbone interact. energy: -1.016 local terms energy: -76.807572 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 5.150 (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: 4 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -265.034323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.034323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.676165 (E_RNA) where: Base-Base interactions energy: -183.243 where: short stacking energy: -84.264 Base-Backbone interact. energy: -0.824 local terms energy: -85.608685 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -235.978340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.978340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.688006 (E_RNA) where: Base-Base interactions energy: -151.044 where: short stacking energy: -72.111 Base-Backbone interact. energy: -0.325 local terms energy: -88.319057 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -197.457531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.457531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.651055 (E_RNA) where: Base-Base interactions energy: -136.651 where: short stacking energy: -68.870 Base-Backbone interact. energy: -0.728 local terms energy: -68.271284 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 8.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -171.637974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.637974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.697589 (E_RNA) where: Base-Base interactions energy: -116.176 where: short stacking energy: -49.402 Base-Backbone interact. energy: 0.746 local terms energy: -60.268018 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 4.060 (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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -287.845888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.845888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.452569 (E_RNA) where: Base-Base interactions energy: -200.021 where: short stacking energy: -81.885 Base-Backbone interact. energy: -1.101 local terms energy: -90.330512 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -246.933853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.933853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.496745 (E_RNA) where: Base-Base interactions energy: -162.467 where: short stacking energy: -79.500 Base-Backbone interact. energy: -0.588 local terms energy: -88.441800 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 4.563 (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: 1 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -275.268979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.268979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.910600 (E_RNA) where: Base-Base interactions energy: -184.395 where: short stacking energy: -84.146 Base-Backbone interact. energy: -1.752 local terms energy: -92.764120 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 3.642 (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: 162 Temperature: 1.092857 Total energy: -246.679231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.679231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.606730 (E_RNA) where: Base-Base interactions energy: -176.964 where: short stacking energy: -65.723 Base-Backbone interact. energy: -0.600 local terms energy: -77.042999 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 7.927 (S_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: 162 Temperature: 1.157143 Total energy: -272.074771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.074771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.567725 (E_RNA) where: Base-Base interactions energy: -183.713 where: short stacking energy: -85.785 Base-Backbone interact. energy: -0.824 local terms energy: -93.031292 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 5.493 (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: 162 Temperature: 1.221429 Total energy: -248.600414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.600414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.072464 (E_RNA) where: Base-Base interactions energy: -163.619 where: short stacking energy: -76.028 Base-Backbone interact. energy: -0.307 local terms energy: -88.145941 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -166.503828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.503828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.903583 (E_RNA) where: Base-Base interactions energy: -116.556 where: short stacking energy: -55.139 Base-Backbone interact. energy: -0.412 local terms energy: -57.935566 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -11.752 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 8.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -186.229194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.229194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.132529 (E_RNA) where: Base-Base interactions energy: -118.804 where: short stacking energy: -53.047 Base-Backbone interact. energy: -0.342 local terms energy: -74.986663 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 7.903 (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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -284.727864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.727864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.837187 (E_RNA) where: Base-Base interactions energy: -196.069 where: short stacking energy: -87.071 Base-Backbone interact. energy: -0.666 local terms energy: -91.101807 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -240.153896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.153896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.625172 (E_RNA) where: Base-Base interactions energy: -163.156 where: short stacking energy: -65.598 Base-Backbone interact. energy: -0.053 local terms energy: -81.416162 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 4.471 (S_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: 163 Temperature: 1.028571 Total energy: -243.355921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.355921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.320267 (E_RNA) where: Base-Base interactions energy: -162.830 where: short stacking energy: -74.055 Base-Backbone interact. energy: -0.642 local terms energy: -86.848636 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 6.964 (S_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: 163 Temperature: 1.092857 Total energy: -266.136465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.136465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.200811 (E_RNA) where: Base-Base interactions energy: -182.023 where: short stacking energy: -77.111 Base-Backbone interact. energy: -0.739 local terms energy: -88.438766 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -219.462295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.462295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.966154 (E_RNA) where: Base-Base interactions energy: -146.320 where: short stacking energy: -51.691 Base-Backbone interact. energy: 0.308 local terms energy: -79.954499 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -12.805 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -253.154421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.154421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.994692 (E_RNA) where: Base-Base interactions energy: -175.120 where: short stacking energy: -86.516 Base-Backbone interact. energy: -0.689 local terms energy: -83.185135 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 5.840 (S_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: 163 Temperature: 1.285714 Total energy: -166.141688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.141688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.758394 (E_RNA) where: Base-Base interactions energy: -102.329 where: short stacking energy: -39.531 Base-Backbone interact. energy: 1.059 local terms energy: -76.488333 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 11.617 (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: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -176.451300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.451300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.983840 (E_RNA) where: Base-Base interactions energy: -128.020 where: short stacking energy: -52.077 Base-Backbone interact. energy: -0.623 local terms energy: -52.340995 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -286.534142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.534142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.298155 (E_RNA) where: Base-Base interactions energy: -202.137 where: short stacking energy: -83.692 Base-Backbone interact. energy: -0.407 local terms energy: -87.754180 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 3.764 (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: 5 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -252.419255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.419255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.148865 (E_RNA) where: Base-Base interactions energy: -169.277 where: short stacking energy: -82.352 Base-Backbone interact. energy: -0.846 local terms energy: -87.025018 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 4.730 (S_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: 1.028571 Total energy: -277.404422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.404422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.012343 (E_RNA) where: Base-Base interactions energy: -187.540 where: short stacking energy: -77.919 Base-Backbone interact. energy: -1.518 local terms energy: -93.954467 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -237.435104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.435104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.630556 (E_RNA) where: Base-Base interactions energy: -164.795 where: short stacking energy: -68.701 Base-Backbone interact. energy: -0.714 local terms energy: -78.120997 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 6.195 (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: 2 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -247.748900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.748900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.111070 (E_RNA) where: Base-Base interactions energy: -172.784 where: short stacking energy: -69.741 Base-Backbone interact. energy: 0.927 local terms energy: -81.254368 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 5.362 (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: 164 Temperature: 1.221429 Total energy: -222.206408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.206408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.948356 (E_RNA) where: Base-Base interactions energy: -152.616 where: short stacking energy: -53.905 Base-Backbone interact. energy: -0.376 local terms energy: -74.955774 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -200.856879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.856879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.996402 (E_RNA) where: Base-Base interactions energy: -139.239 where: short stacking energy: -56.540 Base-Backbone interact. energy: -0.236 local terms energy: -66.521470 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -2.004 tors. eta vs tors. theta energy: -10.564 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -154.629195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.629195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.557076 (E_RNA) where: Base-Base interactions energy: -106.026 where: short stacking energy: -43.281 Base-Backbone interact. energy: 0.371 local terms energy: -59.901641 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 10.928 (S_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: 165 Temperature: 0.900000 Total energy: -298.250424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.250424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.607735 (E_RNA) where: Base-Base interactions energy: -201.591 where: short stacking energy: -84.902 Base-Backbone interact. energy: -0.791 local terms energy: -100.226340 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -25.176 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: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -279.616724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.616724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.738924 (E_RNA) where: Base-Base interactions energy: -181.669 where: short stacking energy: -77.961 Base-Backbone interact. energy: -0.787 local terms energy: -101.282637 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -262.774536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.774536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.518241 (E_RNA) where: Base-Base interactions energy: -178.178 where: short stacking energy: -87.769 Base-Backbone interact. energy: -0.320 local terms energy: -88.019578 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 3.744 (S_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: 165 Temperature: 1.092857 Total energy: -259.892389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.892389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.591793 (E_RNA) where: Base-Base interactions energy: -184.420 where: short stacking energy: -74.484 Base-Backbone interact. energy: -1.009 local terms energy: -78.162104 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -20.356 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: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -224.353767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.353767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.611078 (E_RNA) where: Base-Base interactions energy: -158.883 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.709 local terms energy: -69.019006 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 4.257 (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: 165 Temperature: 1.221429 Total energy: -197.380076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.380076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.040086 (E_RNA) where: Base-Base interactions energy: -130.427 where: short stacking energy: -50.636 Base-Backbone interact. energy: -0.499 local terms energy: -71.114454 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -5.791 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -224.531203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.531203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.083979 (E_RNA) where: Base-Base interactions energy: -155.459 where: short stacking energy: -54.636 Base-Backbone interact. energy: -1.568 local terms energy: -73.056833 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -163.613790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.613790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.824781 (E_RNA) where: Base-Base interactions energy: -111.899 where: short stacking energy: -46.920 Base-Backbone interact. energy: 0.774 local terms energy: -63.700524 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 11.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -296.947232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.947232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.587037 (E_RNA) where: Base-Base interactions energy: -204.057 where: short stacking energy: -83.369 Base-Backbone interact. energy: -1.193 local terms energy: -97.336664 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 5.640 (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: 4 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -274.620190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.620190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.740180 (E_RNA) where: Base-Base interactions energy: -177.937 where: short stacking energy: -85.882 Base-Backbone interact. energy: -0.769 local terms energy: -101.034858 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -273.521332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.521332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.534670 (E_RNA) where: Base-Base interactions energy: -186.548 where: short stacking energy: -78.878 Base-Backbone interact. energy: -0.219 local terms energy: -90.767592 where: bonds (distance) C4'-P energy: -8.991 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -248.163139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.163139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.378366 (E_RNA) where: Base-Base interactions energy: -169.174 where: short stacking energy: -80.323 Base-Backbone interact. energy: -0.243 local terms energy: -82.961063 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 4.215 (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: 7 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -193.382226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.382226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.443087 (E_RNA) where: Base-Base interactions energy: -121.761 where: short stacking energy: -50.091 Base-Backbone interact. energy: 2.386 local terms energy: -78.068490 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -214.515989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.515989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.881281 (E_RNA) where: Base-Base interactions energy: -151.116 where: short stacking energy: -62.099 Base-Backbone interact. energy: -0.820 local terms energy: -67.945559 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -189.335029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.335029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.293867 (E_RNA) where: Base-Base interactions energy: -121.188 where: short stacking energy: -46.794 Base-Backbone interact. energy: -0.333 local terms energy: -79.772753 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 11.959 (S_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: 166 Temperature: 1.350000 Total energy: -169.717318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.717318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.536013 (E_RNA) where: Base-Base interactions energy: -124.744 where: short stacking energy: -50.493 Base-Backbone interact. energy: -0.216 local terms energy: -57.575981 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -10.460 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 12.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -293.134389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.134389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.645431 (E_RNA) where: Base-Base interactions energy: -196.525 where: short stacking energy: -82.434 Base-Backbone interact. energy: -1.241 local terms energy: -99.879924 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 4.511 (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: 2 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -272.973096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.973096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.891370 (E_RNA) where: Base-Base interactions energy: -188.160 where: short stacking energy: -82.797 Base-Backbone interact. energy: -1.011 local terms energy: -87.719728 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -279.509308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.509308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.502673 (E_RNA) where: Base-Base interactions energy: -195.099 where: short stacking energy: -91.261 Base-Backbone interact. energy: -1.616 local terms energy: -89.787313 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 6.993 (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: 5 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -215.225851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.225851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.895157 (E_RNA) where: Base-Base interactions energy: -141.934 where: short stacking energy: -66.695 Base-Backbone interact. energy: -0.388 local terms energy: -75.573399 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -212.665135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.665135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.099601 (E_RNA) where: Base-Base interactions energy: -139.221 where: short stacking energy: -56.943 Base-Backbone interact. energy: -1.594 local terms energy: -76.284033 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 4.434 (S_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: 167 Temperature: 1.221429 Total energy: -201.027799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.027799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.044693 (E_RNA) where: Base-Base interactions energy: -136.877 where: short stacking energy: -58.470 Base-Backbone interact. energy: -0.858 local terms energy: -69.309270 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -211.897696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.897696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.028723 (E_RNA) where: Base-Base interactions energy: -151.172 where: short stacking energy: -62.228 Base-Backbone interact. energy: 0.087 local terms energy: -63.943985 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -8.468 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -182.326001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.326001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.884528 (E_RNA) where: Base-Base interactions energy: -119.366 where: short stacking energy: -58.929 Base-Backbone interact. energy: 0.992 local terms energy: -67.509949 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 3.559 (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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -290.947146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.947146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.788707 (E_RNA) where: Base-Base interactions energy: -201.967 where: short stacking energy: -82.271 Base-Backbone interact. energy: -1.294 local terms energy: -91.527878 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -282.072288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.072288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.501981 (E_RNA) where: Base-Base interactions energy: -196.622 where: short stacking energy: -78.727 Base-Backbone interact. energy: -0.670 local terms energy: -89.210417 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 4.430 (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: 4 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -273.198523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.198523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.689478 (E_RNA) where: Base-Base interactions energy: -185.670 where: short stacking energy: -90.641 Base-Backbone interact. energy: -1.434 local terms energy: -91.585970 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -220.299911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.299911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.212664 (E_RNA) where: Base-Base interactions energy: -148.036 where: short stacking energy: -62.187 Base-Backbone interact. energy: -0.873 local terms energy: -75.303617 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -209.637684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.637684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.065099 (E_RNA) where: Base-Base interactions energy: -134.337 where: short stacking energy: -54.529 Base-Backbone interact. energy: -0.368 local terms energy: -79.359439 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -14.087 Dist. restrs. and SS energy: 4.427 (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: 1 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -195.039511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.039511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.523429 (E_RNA) where: Base-Base interactions energy: -124.440 where: short stacking energy: -58.866 Base-Backbone interact. energy: -0.636 local terms energy: -73.448314 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 3.484 (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: 8 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -177.345570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.345570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.002236 (E_RNA) where: Base-Base interactions energy: -123.794 where: short stacking energy: -56.195 Base-Backbone interact. energy: -0.178 local terms energy: -67.030954 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -12.741 Dist. restrs. and SS energy: 13.657 (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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -216.381692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.381692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.300419 (E_RNA) where: Base-Base interactions energy: -151.620 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.271 local terms energy: -72.409293 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 7.919 (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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -287.703371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.703371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.604679 (E_RNA) where: Base-Base interactions energy: -195.200 where: short stacking energy: -88.950 Base-Backbone interact. energy: -1.698 local terms energy: -93.707229 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -276.925545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.925545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.975603 (E_RNA) where: Base-Base interactions energy: -190.598 where: short stacking energy: -77.322 Base-Backbone interact. energy: -0.204 local terms energy: -91.173674 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -263.396339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.396339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.792084 (E_RNA) where: Base-Base interactions energy: -179.400 where: short stacking energy: -83.401 Base-Backbone interact. energy: 1.111 local terms energy: -89.502252 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -214.944178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.944178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.453678 (E_RNA) where: Base-Base interactions energy: -145.605 where: short stacking energy: -63.524 Base-Backbone interact. energy: -0.731 local terms energy: -72.118090 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -222.761127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.761127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.959269 (E_RNA) where: Base-Base interactions energy: -148.398 where: short stacking energy: -72.272 Base-Backbone interact. energy: -0.349 local terms energy: -78.211752 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 4.198 (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: 1 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -206.889516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.889516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.625028 (E_RNA) where: Base-Base interactions energy: -135.885 where: short stacking energy: -55.496 Base-Backbone interact. energy: -0.825 local terms energy: -73.915444 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 3.736 (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: 8 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -173.310852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.310852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.168717 (E_RNA) where: Base-Base interactions energy: -118.929 where: short stacking energy: -50.282 Base-Backbone interact. energy: -1.061 local terms energy: -67.179522 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 13.858 (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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -208.222062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.222062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.312713 (E_RNA) where: Base-Base interactions energy: -136.484 where: short stacking energy: -60.938 Base-Backbone interact. energy: -0.622 local terms energy: -75.206248 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -8.320 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -283.533082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.533082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.809918 (E_RNA) where: Base-Base interactions energy: -195.444 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.783 local terms energy: -94.582647 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 7.277 (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: 6 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -286.635207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.635207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.567328 (E_RNA) where: Base-Base interactions energy: -201.785 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.732 local terms energy: -88.050714 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 3.932 (S_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: 170 Temperature: 1.028571 Total energy: -268.895889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.895889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.999508 (E_RNA) where: Base-Base interactions energy: -183.352 where: short stacking energy: -89.328 Base-Backbone interact. energy: -0.941 local terms energy: -91.707123 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -223.830205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.830205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.374714 (E_RNA) where: Base-Base interactions energy: -153.002 where: short stacking energy: -68.212 Base-Backbone interact. energy: -0.539 local terms energy: -73.834359 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 3.545 (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: 1 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -253.788505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.788505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.346502 (E_RNA) where: Base-Base interactions energy: -174.075 where: short stacking energy: -66.149 Base-Backbone interact. energy: -0.278 local terms energy: -84.993157 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -221.715629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.715629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.086623 (E_RNA) where: Base-Base interactions energy: -147.784 where: short stacking energy: -60.401 Base-Backbone interact. energy: -0.120 local terms energy: -77.182748 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 3.371 (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: 170 Temperature: 1.285714 Total energy: -205.651540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.651540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.770378 (E_RNA) where: Base-Base interactions energy: -144.827 where: short stacking energy: -59.731 Base-Backbone interact. energy: -0.518 local terms energy: -70.424679 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -7.699 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 10.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -157.482173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.482173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.968824 (E_RNA) where: Base-Base interactions energy: -108.061 where: short stacking energy: -49.469 Base-Backbone interact. energy: -0.294 local terms energy: -59.613363 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -287.640570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.640570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.337190 (E_RNA) where: Base-Base interactions energy: -201.038 where: short stacking energy: -95.979 Base-Backbone interact. energy: -0.632 local terms energy: -91.667108 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 5.697 (S_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: 171 Temperature: 0.964286 Total energy: -278.669906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.669906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.176623 (E_RNA) where: Base-Base interactions energy: -194.322 where: short stacking energy: -73.740 Base-Backbone interact. energy: -0.379 local terms energy: -87.475655 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 3.507 (S_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: 1.028571 Total energy: -277.324789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.324789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.718557 (E_RNA) where: Base-Base interactions energy: -191.720 where: short stacking energy: -89.682 Base-Backbone interact. energy: -0.238 local terms energy: -90.760396 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -23.359 Dist. restrs. and SS energy: 5.394 (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: 7 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -230.847489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.847489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.461929 (E_RNA) where: Base-Base interactions energy: -147.164 where: short stacking energy: -65.747 Base-Backbone interact. energy: -0.308 local terms energy: -87.990398 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 4.614 (S_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: 171 Temperature: 1.157143 Total energy: -249.115831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.115831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.106604 (E_RNA) where: Base-Base interactions energy: -178.320 where: short stacking energy: -73.281 Base-Backbone interact. energy: 0.400 local terms energy: -75.185831 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -229.623638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.623638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.533324 (E_RNA) where: Base-Base interactions energy: -154.310 where: short stacking energy: -75.104 Base-Backbone interact. energy: -0.217 local terms energy: -81.005536 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -216.456574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.456574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.920073 (E_RNA) where: Base-Base interactions energy: -151.157 where: short stacking energy: -60.924 Base-Backbone interact. energy: -0.295 local terms energy: -72.468076 where: bonds (distance) C4'-P energy: -7.420 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 7.463 (S_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: 171 Temperature: 1.350000 Total energy: -182.400802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.400802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.932779 (E_RNA) where: Base-Base interactions energy: -121.331 where: short stacking energy: -51.732 Base-Backbone interact. energy: 0.243 local terms energy: -70.844525 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -9.701 Dist. restrs. and SS energy: 9.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -297.036134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.036134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.459535 (E_RNA) where: Base-Base interactions energy: -205.624 where: short stacking energy: -97.967 Base-Backbone interact. energy: -0.671 local terms energy: -96.164450 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 5.423 (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: 6 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -289.851076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.851076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.086274 (E_RNA) where: Base-Base interactions energy: -197.420 where: short stacking energy: -91.897 Base-Backbone interact. energy: -0.258 local terms energy: -96.408350 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 4.235 (S_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: 172 Temperature: 1.028571 Total energy: -271.299115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.299115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.187153 (E_RNA) where: Base-Base interactions energy: -183.161 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.582 local terms energy: -92.444696 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 4.888 (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: 172 Temperature: 1.092857 Total energy: -227.294762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.294762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.690726 (E_RNA) where: Base-Base interactions energy: -152.619 where: short stacking energy: -60.644 Base-Backbone interact. energy: -0.577 local terms energy: -80.494617 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 6.396 (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: 5 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -243.745729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.745729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.891671 (E_RNA) where: Base-Base interactions energy: -166.431 where: short stacking energy: -68.369 Base-Backbone interact. energy: -0.870 local terms energy: -81.590471 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -221.121139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.121139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.328953 (E_RNA) where: Base-Base interactions energy: -143.400 where: short stacking energy: -57.950 Base-Backbone interact. energy: -0.871 local terms energy: -85.057841 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 8.208 (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: 8 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -192.103424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.103424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.597506 (E_RNA) where: Base-Base interactions energy: -132.063 where: short stacking energy: -57.335 Base-Backbone interact. energy: -0.127 local terms energy: -68.407869 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 8.494 (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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -179.341622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.341622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.949044 (E_RNA) where: Base-Base interactions energy: -108.297 where: short stacking energy: -42.247 Base-Backbone interact. energy: -1.380 local terms energy: -75.271935 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -291.229699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.229699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.382251 (E_RNA) where: Base-Base interactions energy: -198.733 where: short stacking energy: -92.556 Base-Backbone interact. energy: -1.183 local terms energy: -97.465766 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -286.055931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.055931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.821065 (E_RNA) where: Base-Base interactions energy: -196.717 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.451 local terms energy: -94.652800 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 5.765 (S_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: 173 Temperature: 1.028571 Total energy: -268.483679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.483679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.925939 (E_RNA) where: Base-Base interactions energy: -180.635 where: short stacking energy: -77.734 Base-Backbone interact. energy: -0.903 local terms energy: -91.388058 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -233.238162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.238162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.336472 (E_RNA) where: Base-Base interactions energy: -160.885 where: short stacking energy: -71.755 Base-Backbone interact. energy: 0.212 local terms energy: -75.662793 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -248.401097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.401097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.307753 (E_RNA) where: Base-Base interactions energy: -170.425 where: short stacking energy: -76.868 Base-Backbone interact. energy: -1.220 local terms energy: -83.663052 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 6.907 (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: 1 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -233.362989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.362989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.345300 (E_RNA) where: Base-Base interactions energy: -152.850 where: short stacking energy: -55.804 Base-Backbone interact. energy: -1.327 local terms energy: -84.168670 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -180.523218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.523218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.252579 (E_RNA) where: Base-Base interactions energy: -122.541 where: short stacking energy: -58.142 Base-Backbone interact. energy: -0.063 local terms energy: -62.649092 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 4.729 (S_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: 173 Temperature: 1.350000 Total energy: -182.389605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.389605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.904796 (E_RNA) where: Base-Base interactions energy: -124.206 where: short stacking energy: -56.807 Base-Backbone interact. energy: 0.290 local terms energy: -72.988297 where: bonds (distance) C4'-P energy: -9.632 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 14.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -297.075496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.075496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.845223 (E_RNA) where: Base-Base interactions energy: -197.856 where: short stacking energy: -92.540 Base-Backbone interact. energy: -0.677 local terms energy: -105.311888 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -281.088556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.088556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.424032 (E_RNA) where: Base-Base interactions energy: -192.198 where: short stacking energy: -89.713 Base-Backbone interact. energy: -0.772 local terms energy: -94.453880 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -274.291106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.291106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.887893 (E_RNA) where: Base-Base interactions energy: -186.085 where: short stacking energy: -81.253 Base-Backbone interact. energy: -1.259 local terms energy: -91.543483 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 4.597 (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: 174 Temperature: 1.092857 Total energy: -232.189732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.189732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.403926 (E_RNA) where: Base-Base interactions energy: -171.133 where: short stacking energy: -68.823 Base-Backbone interact. energy: 0.873 local terms energy: -67.144449 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -260.732436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.732436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.142721 (E_RNA) where: Base-Base interactions energy: -181.181 where: short stacking energy: -77.773 Base-Backbone interact. energy: -0.326 local terms energy: -83.636132 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -247.845007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.845007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.177406 (E_RNA) where: Base-Base interactions energy: -160.833 where: short stacking energy: -80.190 Base-Backbone interact. energy: -0.537 local terms energy: -89.806742 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 3.332 (S_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: 174 Temperature: 1.285714 Total energy: -186.684792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.684792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.668332 (E_RNA) where: Base-Base interactions energy: -124.238 where: short stacking energy: -52.512 Base-Backbone interact. energy: -0.318 local terms energy: -72.113024 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 9.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -179.908173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.908173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.222144 (E_RNA) where: Base-Base interactions energy: -128.910 where: short stacking energy: -49.905 Base-Backbone interact. energy: -0.029 local terms energy: -58.283914 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -292.773583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.773583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.825027 (E_RNA) where: Base-Base interactions energy: -193.581 where: short stacking energy: -90.056 Base-Backbone interact. energy: -0.798 local terms energy: -105.445879 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -286.973305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.973305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.858684 (E_RNA) where: Base-Base interactions energy: -194.301 where: short stacking energy: -77.925 Base-Backbone interact. energy: -0.783 local terms energy: -97.774997 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -266.437617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.437617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.259255 (E_RNA) where: Base-Base interactions energy: -177.858 where: short stacking energy: -81.915 Base-Backbone interact. energy: -1.004 local terms energy: -92.397976 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 4.822 (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: 1 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -260.937262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.937262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.741210 (E_RNA) where: Base-Base interactions energy: -177.566 where: short stacking energy: -80.891 Base-Backbone interact. energy: -0.558 local terms energy: -87.617282 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 4.804 (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: 7 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -223.061421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.061421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.401223 (E_RNA) where: Base-Base interactions energy: -153.402 where: short stacking energy: -71.586 Base-Backbone interact. energy: 0.075 local terms energy: -73.073406 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -203.525853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.525853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.269336 (E_RNA) where: Base-Base interactions energy: -140.783 where: short stacking energy: -61.514 Base-Backbone interact. energy: -2.155 local terms energy: -68.331440 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -231.034791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.034791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.244613 (E_RNA) where: Base-Base interactions energy: -150.390 where: short stacking energy: -71.288 Base-Backbone interact. energy: 3.390 local terms energy: -87.244485 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 3.210 (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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -190.601781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.601781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.882616 (E_RNA) where: Base-Base interactions energy: -128.691 where: short stacking energy: -45.217 Base-Backbone interact. energy: 5.186 local terms energy: -79.377646 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 12.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -289.586973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.586973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.369168 (E_RNA) where: Base-Base interactions energy: -208.238 where: short stacking energy: -87.296 Base-Backbone interact. energy: -0.830 local terms energy: -85.301503 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 4.782 (S_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: 176 Temperature: 0.964286 Total energy: -282.003964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.003964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.255638 (E_RNA) where: Base-Base interactions energy: -191.855 where: short stacking energy: -86.291 Base-Backbone interact. energy: -1.615 local terms energy: -94.785871 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -261.341014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.341014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.518330 (E_RNA) where: Base-Base interactions energy: -181.977 where: short stacking energy: -78.529 Base-Backbone interact. energy: 0.211 local terms energy: -82.752022 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -250.535275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.535275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.696579 (E_RNA) where: Base-Base interactions energy: -169.758 where: short stacking energy: -70.638 Base-Backbone interact. energy: -0.778 local terms energy: -84.160677 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -219.041120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.041120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.193042 (E_RNA) where: Base-Base interactions energy: -145.984 where: short stacking energy: -60.342 Base-Backbone interact. energy: -1.688 local terms energy: -74.520994 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 3.152 (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: 8 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -183.309412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.309412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.028746 (E_RNA) where: Base-Base interactions energy: -123.980 where: short stacking energy: -51.312 Base-Backbone interact. energy: -0.832 local terms energy: -69.216735 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -11.760 Dist. restrs. and SS energy: 10.719 (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: 176 Temperature: 1.285714 Total energy: -232.870887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.870887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.134202 (E_RNA) where: Base-Base interactions energy: -161.408 where: short stacking energy: -60.693 Base-Backbone interact. energy: -0.311 local terms energy: -76.415796 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -188.881520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.881520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.345689 (E_RNA) where: Base-Base interactions energy: -134.040 where: short stacking energy: -53.304 Base-Backbone interact. energy: 0.894 local terms energy: -65.199760 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -1.520 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 9.464 (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: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -272.714079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.714079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.849218 (E_RNA) where: Base-Base interactions energy: -192.945 where: short stacking energy: -81.607 Base-Backbone interact. energy: -1.104 local terms energy: -84.799879 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 6.135 (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: 177 Temperature: 0.964286 Total energy: -273.243868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.243868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.509187 (E_RNA) where: Base-Base interactions energy: -180.357 where: short stacking energy: -74.450 Base-Backbone interact. energy: -0.666 local terms energy: -95.486795 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -25.639 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: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -273.360942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.360942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.606921 (E_RNA) where: Base-Base interactions energy: -190.287 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.536 local terms energy: -88.783547 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 6.246 (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: 1 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -255.461841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.461841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.908399 (E_RNA) where: Base-Base interactions energy: -171.062 where: short stacking energy: -72.331 Base-Backbone interact. energy: -0.542 local terms energy: -89.305090 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -225.808467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.808467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.648412 (E_RNA) where: Base-Base interactions energy: -160.973 where: short stacking energy: -66.005 Base-Backbone interact. energy: -0.448 local terms energy: -69.227797 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 4.840 (S_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: 177 Temperature: 1.221429 Total energy: -234.029964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.029964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.460706 (E_RNA) where: Base-Base interactions energy: -150.417 where: short stacking energy: -59.793 Base-Backbone interact. energy: -0.352 local terms energy: -94.692160 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 11.431 (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: 8 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -211.063874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.063874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.648275 (E_RNA) where: Base-Base interactions energy: -139.602 where: short stacking energy: -70.251 Base-Backbone interact. energy: -0.040 local terms energy: -80.006636 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -192.180497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.180497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.436447 (E_RNA) where: Base-Base interactions energy: -135.761 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.042 local terms energy: -74.633339 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 18.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -284.554775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.554775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.260946 (E_RNA) where: Base-Base interactions energy: -196.668 where: short stacking energy: -90.789 Base-Backbone interact. energy: -0.533 local terms energy: -92.059174 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 4.706 (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: 6 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -269.906606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.906606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.759041 (E_RNA) where: Base-Base interactions energy: -188.634 where: short stacking energy: -77.781 Base-Backbone interact. energy: -1.244 local terms energy: -83.881886 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 3.852 (S_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: 178 Temperature: 1.028571 Total energy: -262.402877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.402877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.288365 (E_RNA) where: Base-Base interactions energy: -175.296 where: short stacking energy: -75.090 Base-Backbone interact. energy: -1.060 local terms energy: -89.932865 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 3.885 (S_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: 178 Temperature: 1.092857 Total energy: -278.467501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.467501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.580203 (E_RNA) where: Base-Base interactions energy: -190.687 where: short stacking energy: -84.390 Base-Backbone interact. energy: -0.280 local terms energy: -93.613541 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 6.113 (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: 178 Temperature: 1.157143 Total energy: -242.885493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.885493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.222749 (E_RNA) where: Base-Base interactions energy: -161.145 where: short stacking energy: -65.852 Base-Backbone interact. energy: -0.786 local terms energy: -86.291677 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -235.402923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.402923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.122271 (E_RNA) where: Base-Base interactions energy: -160.097 where: short stacking energy: -72.584 Base-Backbone interact. energy: -0.203 local terms energy: -79.822097 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 4.719 (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: 8 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -192.742373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.742373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.430639 (E_RNA) where: Base-Base interactions energy: -132.496 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.052 local terms energy: -66.883163 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -9.129 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 6.688 (S_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: 1.350000 Total energy: -175.265757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.265757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.819998 (E_RNA) where: Base-Base interactions energy: -125.232 where: short stacking energy: -46.358 Base-Backbone interact. energy: 0.010 local terms energy: -60.597853 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -5.578 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 10.554 (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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -284.261489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.261489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.270928 (E_RNA) where: Base-Base interactions energy: -189.393 where: short stacking energy: -91.905 Base-Backbone interact. energy: -1.316 local terms energy: -99.562292 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -278.242136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.242136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.693522 (E_RNA) where: Base-Base interactions energy: -183.533 where: short stacking energy: -77.448 Base-Backbone interact. energy: -0.561 local terms energy: -97.598733 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 3.451 (S_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: 179 Temperature: 1.028571 Total energy: -256.163543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.163543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.617303 (E_RNA) where: Base-Base interactions energy: -174.263 where: short stacking energy: -82.395 Base-Backbone interact. energy: -0.842 local terms energy: -85.511986 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -243.719419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.719419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.382793 (E_RNA) where: Base-Base interactions energy: -161.147 where: short stacking energy: -64.080 Base-Backbone interact. energy: -0.700 local terms energy: -85.535910 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 3.663 (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: 4 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -263.765299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.765299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.168296 (E_RNA) where: Base-Base interactions energy: -180.177 where: short stacking energy: -82.613 Base-Backbone interact. energy: -0.944 local terms energy: -90.047083 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -10.790 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -253.304502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.304502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.931093 (E_RNA) where: Base-Base interactions energy: -179.414 where: short stacking energy: -74.422 Base-Backbone interact. energy: 2.034 local terms energy: -80.551516 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -189.897045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.897045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.367161 (E_RNA) where: Base-Base interactions energy: -134.411 where: short stacking energy: -59.329 Base-Backbone interact. energy: -0.273 local terms energy: -59.683545 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 4.470 (S_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: 1.350000 Total energy: -177.093859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.093859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.939574 (E_RNA) where: Base-Base interactions energy: -129.768 where: short stacking energy: -54.737 Base-Backbone interact. energy: 0.885 local terms energy: -59.056628 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -12.054 Dist. restrs. and SS energy: 10.846 (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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -278.534256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.534256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.202597 (E_RNA) where: Base-Base interactions energy: -189.448 where: short stacking energy: -81.729 Base-Backbone interact. energy: -0.478 local terms energy: -91.276481 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -21.889 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: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -286.837551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.837551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.315738 (E_RNA) where: Base-Base interactions energy: -196.351 where: short stacking energy: -90.527 Base-Backbone interact. energy: -0.950 local terms energy: -96.013984 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -254.278760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.278760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.172479 (E_RNA) where: Base-Base interactions energy: -171.572 where: short stacking energy: -76.730 Base-Backbone interact. energy: -1.324 local terms energy: -86.277067 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 4.894 (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: 180 Temperature: 1.092857 Total energy: -237.192066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.192066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.214085 (E_RNA) where: Base-Base interactions energy: -168.196 where: short stacking energy: -67.981 Base-Backbone interact. energy: -0.235 local terms energy: -71.782623 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -257.633932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.633932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.622300 (E_RNA) where: Base-Base interactions energy: -172.417 where: short stacking energy: -80.802 Base-Backbone interact. energy: -1.044 local terms energy: -90.161545 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 5.988 (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: 4 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -250.800609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.800609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.587564 (E_RNA) where: Base-Base interactions energy: -160.209 where: short stacking energy: -68.667 Base-Backbone interact. energy: 0.543 local terms energy: -96.921688 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 5.787 (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: 8 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -186.201030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.201030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.745616 (E_RNA) where: Base-Base interactions energy: -120.408 where: short stacking energy: -61.903 Base-Backbone interact. energy: -0.143 local terms energy: -69.194494 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 3.545 (S_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: 180 Temperature: 1.350000 Total energy: -147.875514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.875514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.087800 (E_RNA) where: Base-Base interactions energy: -100.656 where: short stacking energy: -35.189 Base-Backbone interact. energy: -0.352 local terms energy: -54.080368 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: 1.460 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -282.878052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.878052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.541744 (E_RNA) where: Base-Base interactions energy: -194.060 where: short stacking energy: -83.791 Base-Backbone interact. energy: 0.427 local terms energy: -92.908661 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -23.270 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -286.812473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.812473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.099581 (E_RNA) where: Base-Base interactions energy: -199.221 where: short stacking energy: -87.257 Base-Backbone interact. energy: -0.483 local terms energy: -92.395565 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -259.440594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.440594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.871321 (E_RNA) where: Base-Base interactions energy: -172.760 where: short stacking energy: -78.646 Base-Backbone interact. energy: -0.844 local terms energy: -90.267203 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 4.431 (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: 5 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -259.355202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.355202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.752017 (E_RNA) where: Base-Base interactions energy: -174.064 where: short stacking energy: -70.552 Base-Backbone interact. energy: -1.057 local terms energy: -90.631792 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -230.811833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.811833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.624468 (E_RNA) where: Base-Base interactions energy: -152.073 where: short stacking energy: -61.269 Base-Backbone interact. energy: 1.264 local terms energy: -82.816154 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 2.813 (S_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: 181 Temperature: 1.221429 Total energy: -243.640408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.640408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.128305 (E_RNA) where: Base-Base interactions energy: -159.370 where: short stacking energy: -66.108 Base-Backbone interact. energy: -1.227 local terms energy: -86.531631 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 3.488 (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: 8 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -209.106983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.106983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.952922 (E_RNA) where: Base-Base interactions energy: -130.423 where: short stacking energy: -62.858 Base-Backbone interact. energy: 0.062 local terms energy: -84.592179 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 5.846 (S_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: 181 Temperature: 1.350000 Total energy: -156.896750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.896750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.804760 (E_RNA) where: Base-Base interactions energy: -107.077 where: short stacking energy: -40.180 Base-Backbone interact. energy: 2.419 local terms energy: -60.147209 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -3.323 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -291.128771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.128771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.552795 (E_RNA) where: Base-Base interactions energy: -209.580 where: short stacking energy: -89.598 Base-Backbone interact. energy: -0.602 local terms energy: -85.370346 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 4.424 (S_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: 0.964286 Total energy: -287.977104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.977104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.589572 (E_RNA) where: Base-Base interactions energy: -197.124 where: short stacking energy: -90.214 Base-Backbone interact. energy: -1.772 local terms energy: -91.693266 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -25.169 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -277.279125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.279125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.287485 (E_RNA) where: Base-Base interactions energy: -183.823 where: short stacking energy: -80.043 Base-Backbone interact. energy: -1.252 local terms energy: -95.213312 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -264.215871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.215871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.951486 (E_RNA) where: Base-Base interactions energy: -176.225 where: short stacking energy: -87.052 Base-Backbone interact. energy: -1.545 local terms energy: -89.181542 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 2.736 (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: 4 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -264.669141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.669141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.253023 (E_RNA) where: Base-Base interactions energy: -178.894 where: short stacking energy: -74.087 Base-Backbone interact. energy: 0.273 local terms energy: -90.631257 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -222.241225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.241225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.583433 (E_RNA) where: Base-Base interactions energy: -156.076 where: short stacking energy: -69.834 Base-Backbone interact. energy: -0.337 local terms energy: -72.170801 where: bonds (distance) C4'-P energy: -7.768 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -18.652 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: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -205.371641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.371641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.647847 (E_RNA) where: Base-Base interactions energy: -139.162 where: short stacking energy: -66.957 Base-Backbone interact. energy: -0.143 local terms energy: -72.342837 where: bonds (distance) C4'-P energy: -7.731 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -143.930135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.930135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.741547 (E_RNA) where: Base-Base interactions energy: -106.989 where: short stacking energy: -45.070 Base-Backbone interact. energy: -0.988 local terms energy: -48.764838 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 12.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -281.843324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.843324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.096384 (E_RNA) where: Base-Base interactions energy: -199.011 where: short stacking energy: -85.167 Base-Backbone interact. energy: -0.653 local terms energy: -87.432497 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -271.736785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.736785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.662169 (E_RNA) where: Base-Base interactions energy: -180.373 where: short stacking energy: -78.923 Base-Backbone interact. energy: -1.029 local terms energy: -93.260159 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 2.925 (S_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: 1.028571 Total energy: -285.104512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.104512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.193385 (E_RNA) where: Base-Base interactions energy: -192.099 where: short stacking energy: -86.840 Base-Backbone interact. energy: -0.835 local terms energy: -94.259421 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -24.259 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: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -256.131376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.131376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.219080 (E_RNA) where: Base-Base interactions energy: -183.997 where: short stacking energy: -83.901 Base-Backbone interact. energy: -1.150 local terms energy: -75.071924 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 4.088 (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: 4 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -243.684178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.684178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.929903 (E_RNA) where: Base-Base interactions energy: -174.878 where: short stacking energy: -81.163 Base-Backbone interact. energy: -0.643 local terms energy: -72.408381 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -230.418274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.418274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.624702 (E_RNA) where: Base-Base interactions energy: -165.137 where: short stacking energy: -80.666 Base-Backbone interact. energy: -0.226 local terms energy: -70.261960 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -190.151716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.151716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.763819 (E_RNA) where: Base-Base interactions energy: -124.738 where: short stacking energy: -63.945 Base-Backbone interact. energy: -0.032 local terms energy: -72.993757 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 7.612 (S_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: 1.350000 Total energy: -159.364372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.364372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.546158 (E_RNA) where: Base-Base interactions energy: -107.804 where: short stacking energy: -52.586 Base-Backbone interact. energy: 0.037 local terms energy: -61.780126 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -4.469 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 10.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -282.991259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.991259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.397779 (E_RNA) where: Base-Base interactions energy: -194.233 where: short stacking energy: -90.591 Base-Backbone interact. energy: 0.059 local terms energy: -93.223631 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 4.407 (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: 5 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -265.972508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.972508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.958318 (E_RNA) where: Base-Base interactions energy: -178.060 where: short stacking energy: -74.442 Base-Backbone interact. energy: -2.132 local terms energy: -88.765806 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -270.246691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.246691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.870429 (E_RNA) where: Base-Base interactions energy: -175.296 where: short stacking energy: -80.657 Base-Backbone interact. energy: 0.895 local terms energy: -99.469394 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 3.624 (S_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: 1.092857 Total energy: -271.362399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.362399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.280731 (E_RNA) where: Base-Base interactions energy: -183.120 where: short stacking energy: -75.845 Base-Backbone interact. energy: -1.029 local terms energy: -91.131573 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 3.918 (S_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: 184 Temperature: 1.157143 Total energy: -234.542281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.542281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.001641 (E_RNA) where: Base-Base interactions energy: -167.745 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.196 local terms energy: -72.061011 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -223.801257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.801257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.591120 (E_RNA) where: Base-Base interactions energy: -155.215 where: short stacking energy: -56.612 Base-Backbone interact. energy: -0.668 local terms energy: -73.708701 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 5.790 (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: 8 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -193.807794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.807794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.028051 (E_RNA) where: Base-Base interactions energy: -124.320 where: short stacking energy: -55.575 Base-Backbone interact. energy: -0.221 local terms energy: -74.486842 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -157.592514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.592514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.801668 (E_RNA) where: Base-Base interactions energy: -110.193 where: short stacking energy: -44.647 Base-Backbone interact. energy: -0.261 local terms energy: -63.346951 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -2.366 Dist. restrs. and SS energy: 16.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -285.044436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.044436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.632032 (E_RNA) where: Base-Base interactions energy: -188.353 where: short stacking energy: -80.095 Base-Backbone interact. energy: 0.169 local terms energy: -101.448447 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 4.588 (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: 1 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -274.602865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.602865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.146752 (E_RNA) where: Base-Base interactions energy: -185.702 where: short stacking energy: -81.064 Base-Backbone interact. energy: -0.436 local terms energy: -92.008001 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 3.544 (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: 5 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -261.996538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.996538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.703675 (E_RNA) where: Base-Base interactions energy: -179.512 where: short stacking energy: -78.171 Base-Backbone interact. energy: -0.932 local terms energy: -85.260255 where: bonds (distance) C4'-P energy: -9.729 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 3.707 (S_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: 1.092857 Total energy: -260.084981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.084981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.930039 (E_RNA) where: Base-Base interactions energy: -181.053 where: short stacking energy: -76.528 Base-Backbone interact. energy: -0.672 local terms energy: -82.205022 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 3.845 (S_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: 185 Temperature: 1.157143 Total energy: -250.762923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.762923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.224082 (E_RNA) where: Base-Base interactions energy: -169.278 where: short stacking energy: -79.634 Base-Backbone interact. energy: -0.331 local terms energy: -85.615020 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 4.461 (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: 7 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -215.424616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.424616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.486802 (E_RNA) where: Base-Base interactions energy: -152.449 where: short stacking energy: -65.575 Base-Backbone interact. energy: -0.424 local terms energy: -67.613818 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 5.062 (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: 8 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -177.006684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.006684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.911203 (E_RNA) where: Base-Base interactions energy: -122.015 where: short stacking energy: -54.268 Base-Backbone interact. energy: -0.212 local terms energy: -60.684560 where: bonds (distance) C4'-P energy: -7.523 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -177.227610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.227610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.380819 (E_RNA) where: Base-Base interactions energy: -124.734 where: short stacking energy: -58.920 Base-Backbone interact. energy: -1.519 local terms energy: -63.128520 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -277.767166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.767166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.592038 (E_RNA) where: Base-Base interactions energy: -183.122 where: short stacking energy: -84.068 Base-Backbone interact. energy: -0.061 local terms energy: -99.409293 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 4.825 (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: 2 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -282.421152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.421152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.081485 (E_RNA) where: Base-Base interactions energy: -193.325 where: short stacking energy: -82.021 Base-Backbone interact. energy: -0.032 local terms energy: -92.723909 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -270.827887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.827887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.431670 (E_RNA) where: Base-Base interactions energy: -182.102 where: short stacking energy: -79.427 Base-Backbone interact. energy: -1.047 local terms energy: -92.283335 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 4.604 (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: 6 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -258.324260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.324260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.001777 (E_RNA) where: Base-Base interactions energy: -178.469 where: short stacking energy: -69.410 Base-Backbone interact. energy: -0.570 local terms energy: -81.962187 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 2.678 (S_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: 186 Temperature: 1.157143 Total energy: -245.561886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.561886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.404464 (E_RNA) where: Base-Base interactions energy: -170.002 where: short stacking energy: -66.943 Base-Backbone interact. energy: -1.337 local terms energy: -77.065595 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -224.506553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.506553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.293274 (E_RNA) where: Base-Base interactions energy: -145.435 where: short stacking energy: -68.996 Base-Backbone interact. energy: -0.560 local terms energy: -82.298119 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 3.787 (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: 3 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -170.628004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.628004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.260009 (E_RNA) where: Base-Base interactions energy: -117.568 where: short stacking energy: -50.979 Base-Backbone interact. energy: 0.232 local terms energy: -60.924386 where: bonds (distance) C4'-P energy: -8.364 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -181.212766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.212766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.164802 (E_RNA) where: Base-Base interactions energy: -114.589 where: short stacking energy: -50.856 Base-Backbone interact. energy: -0.777 local terms energy: -70.799003 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -271.320354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.320354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.291796 (E_RNA) where: Base-Base interactions energy: -183.961 where: short stacking energy: -81.856 Base-Backbone interact. energy: -0.783 local terms energy: -90.548716 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -268.361816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.361816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.009796 (E_RNA) where: Base-Base interactions energy: -190.208 where: short stacking energy: -81.575 Base-Backbone interact. energy: -0.765 local terms energy: -81.037241 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -279.149438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.149438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.826113 (E_RNA) where: Base-Base interactions energy: -191.485 where: short stacking energy: -92.910 Base-Backbone interact. energy: -0.776 local terms energy: -92.565960 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 5.677 (S_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: 187 Temperature: 1.092857 Total energy: -237.616937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.616937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.559787 (E_RNA) where: Base-Base interactions energy: -154.619 where: short stacking energy: -66.960 Base-Backbone interact. energy: -1.520 local terms energy: -86.420413 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 4.943 (S_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: 187 Temperature: 1.157143 Total energy: -252.565042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.565042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.967254 (E_RNA) where: Base-Base interactions energy: -181.197 where: short stacking energy: -75.583 Base-Backbone interact. energy: -0.400 local terms energy: -75.371141 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 4.402 (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: 7 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -206.616552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.616552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.413024 (E_RNA) where: Base-Base interactions energy: -136.916 where: short stacking energy: -55.052 Base-Backbone interact. energy: -0.612 local terms energy: -73.884931 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -169.977847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.977847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.494314 (E_RNA) where: Base-Base interactions energy: -109.114 where: short stacking energy: -49.513 Base-Backbone interact. energy: -1.032 local terms energy: -69.347621 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 9.516 (S_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: 187 Temperature: 1.350000 Total energy: -185.021787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.021787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.091630 (E_RNA) where: Base-Base interactions energy: -127.643 where: short stacking energy: -63.846 Base-Backbone interact. energy: -0.248 local terms energy: -64.200388 where: bonds (distance) C4'-P energy: -8.208 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -275.714335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.714335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.764280 (E_RNA) where: Base-Base interactions energy: -191.299 where: short stacking energy: -71.343 Base-Backbone interact. energy: -0.816 local terms energy: -88.649328 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -275.706827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.706827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.113717 (E_RNA) where: Base-Base interactions energy: -185.919 where: short stacking energy: -86.182 Base-Backbone interact. energy: -0.523 local terms energy: -92.672158 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 3.407 (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: 188 Temperature: 1.028571 Total energy: -277.731986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.731986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.442307 (E_RNA) where: Base-Base interactions energy: -187.159 where: short stacking energy: -82.044 Base-Backbone interact. energy: -0.615 local terms energy: -95.667952 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 5.710 (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: 4 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -244.382651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.382651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.876097 (E_RNA) where: Base-Base interactions energy: -160.589 where: short stacking energy: -68.611 Base-Backbone interact. energy: 0.136 local terms energy: -87.423401 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 3.493 (S_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: 188 Temperature: 1.157143 Total energy: -251.409292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.409292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.953054 (E_RNA) where: Base-Base interactions energy: -176.995 where: short stacking energy: -62.628 Base-Backbone interact. energy: -0.466 local terms energy: -78.492271 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -205.491908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.491908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.517587 (E_RNA) where: Base-Base interactions energy: -132.883 where: short stacking energy: -59.927 Base-Backbone interact. energy: 0.857 local terms energy: -81.491444 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -179.239946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.239946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.794968 (E_RNA) where: Base-Base interactions energy: -116.035 where: short stacking energy: -55.538 Base-Backbone interact. energy: -0.261 local terms energy: -69.499585 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 6.555 (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: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -179.438394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.438394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.578844 (E_RNA) where: Base-Base interactions energy: -126.680 where: short stacking energy: -52.322 Base-Backbone interact. energy: 0.437 local terms energy: -62.335831 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -282.218002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.218002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.106727 (E_RNA) where: Base-Base interactions energy: -192.665 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.689 local terms energy: -93.752451 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 4.889 (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: 2 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -267.847817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.847817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.203536 (E_RNA) where: Base-Base interactions energy: -180.199 where: short stacking energy: -72.614 Base-Backbone interact. energy: -0.632 local terms energy: -92.372361 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 5.356 (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: 1 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -251.639037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.639037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.923593 (E_RNA) where: Base-Base interactions energy: -178.041 where: short stacking energy: -73.637 Base-Backbone interact. energy: -0.576 local terms energy: -77.306558 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -252.420588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.420588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.514286 (E_RNA) where: Base-Base interactions energy: -169.722 where: short stacking energy: -66.836 Base-Backbone interact. energy: -0.772 local terms energy: -85.019810 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -235.003217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.003217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.197757 (E_RNA) where: Base-Base interactions energy: -151.388 where: short stacking energy: -67.821 Base-Backbone interact. energy: -0.476 local terms energy: -88.333663 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -233.915596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.915596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.379403 (E_RNA) where: Base-Base interactions energy: -161.071 where: short stacking energy: -67.271 Base-Backbone interact. energy: 0.196 local terms energy: -78.504302 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 5.464 (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: 8 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -200.401402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.401402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.458785 (E_RNA) where: Base-Base interactions energy: -138.991 where: short stacking energy: -59.090 Base-Backbone interact. energy: -0.225 local terms energy: -70.243076 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -173.487032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.487032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.970522 (E_RNA) where: Base-Base interactions energy: -112.672 where: short stacking energy: -45.684 Base-Backbone interact. energy: -0.083 local terms energy: -66.216254 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -281.878374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.878374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.128295 (E_RNA) where: Base-Base interactions energy: -198.583 where: short stacking energy: -73.801 Base-Backbone interact. energy: -0.483 local terms energy: -87.062783 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 4.250 (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: 2 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -281.258978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.258978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.565631 (E_RNA) where: Base-Base interactions energy: -193.965 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.294 local terms energy: -92.306717 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 5.307 (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: 6 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -255.575434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.575434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.679981 (E_RNA) where: Base-Base interactions energy: -173.174 where: short stacking energy: -78.239 Base-Backbone interact. energy: -0.838 local terms energy: -85.668331 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -261.501736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.501736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.865959 (E_RNA) where: Base-Base interactions energy: -179.369 where: short stacking energy: -72.937 Base-Backbone interact. energy: -0.991 local terms energy: -84.506184 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 3.364 (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: 4 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -250.667813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.667813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.099120 (E_RNA) where: Base-Base interactions energy: -163.531 where: short stacking energy: -76.351 Base-Backbone interact. energy: -0.812 local terms energy: -89.756063 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -20.312 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: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -213.826182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.826182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.335606 (E_RNA) where: Base-Base interactions energy: -135.663 where: short stacking energy: -59.217 Base-Backbone interact. energy: -0.620 local terms energy: -82.052860 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 4.509 (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: 8 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -203.325306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.325306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.508678 (E_RNA) where: Base-Base interactions energy: -140.086 where: short stacking energy: -69.362 Base-Backbone interact. energy: -0.158 local terms energy: -69.265260 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 6.183 (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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -197.210921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.210921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.221734 (E_RNA) where: Base-Base interactions energy: -116.515 where: short stacking energy: -50.397 Base-Backbone interact. energy: 0.189 local terms energy: -85.895667 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 5.011 (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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -290.497922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.497922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.247401 (E_RNA) where: Base-Base interactions energy: -198.497 where: short stacking energy: -84.604 Base-Backbone interact. energy: -0.412 local terms energy: -95.338218 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -269.334332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.334332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.941219 (E_RNA) where: Base-Base interactions energy: -179.047 where: short stacking energy: -72.430 Base-Backbone interact. energy: -0.605 local terms energy: -94.289512 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -19.969 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: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -272.952629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.952629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.841832 (E_RNA) where: Base-Base interactions energy: -184.738 where: short stacking energy: -77.419 Base-Backbone interact. energy: -0.739 local terms energy: -92.364616 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 4.889 (S_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: 191 Temperature: 1.092857 Total energy: -253.736686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.736686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.935279 (E_RNA) where: Base-Base interactions energy: -175.346 where: short stacking energy: -74.677 Base-Backbone interact. energy: -0.593 local terms energy: -83.995670 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -248.896066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.896066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.819921 (E_RNA) where: Base-Base interactions energy: -165.637 where: short stacking energy: -72.737 Base-Backbone interact. energy: -1.091 local terms energy: -86.092076 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -214.822367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.822367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.723370 (E_RNA) where: Base-Base interactions energy: -153.436 where: short stacking energy: -63.174 Base-Backbone interact. energy: 0.013 local terms energy: -70.300667 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -207.479845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.479845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.352958 (E_RNA) where: Base-Base interactions energy: -127.765 where: short stacking energy: -63.086 Base-Backbone interact. energy: -1.136 local terms energy: -85.452644 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 6.873 (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: 191 Temperature: 1.350000 Total energy: -166.005913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.005913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.990408 (E_RNA) where: Base-Base interactions energy: -111.883 where: short stacking energy: -47.124 Base-Backbone interact. energy: -1.007 local terms energy: -63.100281 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 9.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -265.520315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.520315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.980637 (E_RNA) where: Base-Base interactions energy: -181.668 where: short stacking energy: -77.464 Base-Backbone interact. energy: -0.101 local terms energy: -90.210980 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -293.066994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.066994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.020192 (E_RNA) where: Base-Base interactions energy: -197.947 where: short stacking energy: -82.499 Base-Backbone interact. energy: -0.954 local terms energy: -97.118751 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -21.666 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -273.853483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.853483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.390018 (E_RNA) where: Base-Base interactions energy: -185.223 where: short stacking energy: -81.708 Base-Backbone interact. energy: -0.815 local terms energy: -92.351597 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -270.057823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.057823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.752946 (E_RNA) where: Base-Base interactions energy: -186.255 where: short stacking energy: -72.129 Base-Backbone interact. energy: -0.498 local terms energy: -88.000261 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 4.695 (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: 192 Temperature: 1.157143 Total energy: -234.281288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.281288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.201021 (E_RNA) where: Base-Base interactions energy: -157.109 where: short stacking energy: -74.176 Base-Backbone interact. energy: -0.453 local terms energy: -82.639180 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -229.275208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.275208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.047593 (E_RNA) where: Base-Base interactions energy: -153.192 where: short stacking energy: -73.362 Base-Backbone interact. energy: -0.380 local terms energy: -80.475406 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 4.772 (S_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: 192 Temperature: 1.285714 Total energy: -182.251816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.251816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.458518 (E_RNA) where: Base-Base interactions energy: -112.761 where: short stacking energy: -51.131 Base-Backbone interact. energy: -0.377 local terms energy: -78.320179 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 9.207 (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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -160.617267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.617267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.251112 (E_RNA) where: Base-Base interactions energy: -103.642 where: short stacking energy: -36.864 Base-Backbone interact. energy: 1.621 local terms energy: -68.229767 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 9.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -266.382574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.382574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.963081 (E_RNA) where: Base-Base interactions energy: -183.531 where: short stacking energy: -82.168 Base-Backbone interact. energy: -0.389 local terms energy: -87.043577 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -277.429205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.429205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.936560 (E_RNA) where: Base-Base interactions energy: -186.979 where: short stacking energy: -81.669 Base-Backbone interact. energy: -0.617 local terms energy: -95.340778 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -276.456029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.456029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.277220 (E_RNA) where: Base-Base interactions energy: -193.302 where: short stacking energy: -78.385 Base-Backbone interact. energy: 2.801 local terms energy: -90.776155 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -261.728927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.728927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.074330 (E_RNA) where: Base-Base interactions energy: -172.420 where: short stacking energy: -75.595 Base-Backbone interact. energy: -0.192 local terms energy: -94.462350 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 5.345 (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: 7 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -228.499932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.499932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.007431 (E_RNA) where: Base-Base interactions energy: -148.045 where: short stacking energy: -66.768 Base-Backbone interact. energy: 0.913 local terms energy: -87.876288 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -214.456499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.456499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.298795 (E_RNA) where: Base-Base interactions energy: -148.089 where: short stacking energy: -68.182 Base-Backbone interact. energy: -0.966 local terms energy: -73.244373 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -194.486174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.486174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.585025 (E_RNA) where: Base-Base interactions energy: -133.950 where: short stacking energy: -57.400 Base-Backbone interact. energy: -0.269 local terms energy: -69.365746 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -176.120090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.120090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.320406 (E_RNA) where: Base-Base interactions energy: -122.821 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.865 local terms energy: -61.635325 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: 9.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -277.099197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.099197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.405992 (E_RNA) where: Base-Base interactions energy: -183.897 where: short stacking energy: -83.088 Base-Backbone interact. energy: -0.355 local terms energy: -98.153579 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -271.371111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.371111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.371601 (E_RNA) where: Base-Base interactions energy: -184.572 where: short stacking energy: -80.106 Base-Backbone interact. energy: -1.120 local terms energy: -89.679112 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -275.767582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.767582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.582517 (E_RNA) where: Base-Base interactions energy: -194.637 where: short stacking energy: -77.388 Base-Backbone interact. energy: -1.107 local terms energy: -83.839251 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 3.815 (S_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: 194 Temperature: 1.092857 Total energy: -265.052755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.052755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.641258 (E_RNA) where: Base-Base interactions energy: -174.093 where: short stacking energy: -78.794 Base-Backbone interact. energy: -1.245 local terms energy: -93.302398 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 3.589 (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: 1 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -212.551466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.551466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.541653 (E_RNA) where: Base-Base interactions energy: -138.496 where: short stacking energy: -58.033 Base-Backbone interact. energy: -0.978 local terms energy: -78.068392 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -11.126 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -218.815466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.815466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.724341 (E_RNA) where: Base-Base interactions energy: -136.629 where: short stacking energy: -65.777 Base-Backbone interact. energy: -0.421 local terms energy: -85.673504 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -166.730024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.730024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.744890 (E_RNA) where: Base-Base interactions energy: -108.551 where: short stacking energy: -40.883 Base-Backbone interact. energy: -0.328 local terms energy: -62.865181 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -167.712357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.712357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.449159 (E_RNA) where: Base-Base interactions energy: -114.994 where: short stacking energy: -50.160 Base-Backbone interact. energy: -0.066 local terms energy: -59.388554 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 6.737 (S_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: 195 Temperature: 0.900000 Total energy: -283.813728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.813728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.204371 (E_RNA) where: Base-Base interactions energy: -189.843 where: short stacking energy: -87.236 Base-Backbone interact. energy: -0.956 local terms energy: -98.404650 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -272.502459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.502459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.870082 (E_RNA) where: Base-Base interactions energy: -191.159 where: short stacking energy: -80.353 Base-Backbone interact. energy: 0.794 local terms energy: -85.505258 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 3.368 (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: 6 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -267.341365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.341365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.373624 (E_RNA) where: Base-Base interactions energy: -184.597 where: short stacking energy: -81.983 Base-Backbone interact. energy: -0.401 local terms energy: -86.375292 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -271.345809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.345809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.689431 (E_RNA) where: Base-Base interactions energy: -181.706 where: short stacking energy: -82.617 Base-Backbone interact. energy: -1.593 local terms energy: -92.390473 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 4.344 (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: 1 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -226.626810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.626810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.466873 (E_RNA) where: Base-Base interactions energy: -150.623 where: short stacking energy: -62.776 Base-Backbone interact. energy: -0.592 local terms energy: -78.252172 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -210.915302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.915302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.065002 (E_RNA) where: Base-Base interactions energy: -135.649 where: short stacking energy: -53.238 Base-Backbone interact. energy: -0.903 local terms energy: -79.513163 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 5.150 (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: 3 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -172.561346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.561346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.816898 (E_RNA) where: Base-Base interactions energy: -108.622 where: short stacking energy: -37.205 Base-Backbone interact. energy: -0.448 local terms energy: -70.747621 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -160.564607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.564607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.482757 (E_RNA) where: Base-Base interactions energy: -107.644 where: short stacking energy: -47.124 Base-Backbone interact. energy: -0.156 local terms energy: -65.683017 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -3.899 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 12.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -285.332716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.332716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.150140 (E_RNA) where: Base-Base interactions energy: -187.982 where: short stacking energy: -78.997 Base-Backbone interact. energy: -1.377 local terms energy: -99.791242 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -282.728877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.728877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.763017 (E_RNA) where: Base-Base interactions energy: -189.605 where: short stacking energy: -91.536 Base-Backbone interact. energy: -0.663 local terms energy: -99.495750 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 7.034 (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: 196 Temperature: 1.028571 Total energy: -272.333157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.333157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.518958 (E_RNA) where: Base-Base interactions energy: -185.722 where: short stacking energy: -79.875 Base-Backbone interact. energy: -1.614 local terms energy: -88.182881 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -23.621 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: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -260.498072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.498072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.359136 (E_RNA) where: Base-Base interactions energy: -174.722 where: short stacking energy: -80.049 Base-Backbone interact. energy: 2.832 local terms energy: -92.469277 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 3.861 (S_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: 196 Temperature: 1.157143 Total energy: -231.244746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.244746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.922360 (E_RNA) where: Base-Base interactions energy: -171.506 where: short stacking energy: -65.552 Base-Backbone interact. energy: -0.654 local terms energy: -65.762499 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -189.850277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.850277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.745648 (E_RNA) where: Base-Base interactions energy: -124.302 where: short stacking energy: -51.382 Base-Backbone interact. energy: 1.125 local terms energy: -71.569022 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -189.208128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.208128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.563485 (E_RNA) where: Base-Base interactions energy: -125.042 where: short stacking energy: -50.765 Base-Backbone interact. energy: -0.157 local terms energy: -73.364601 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -12.906 Dist. restrs. and SS energy: 9.355 (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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -145.008545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.008545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.883994 (E_RNA) where: Base-Base interactions energy: -87.186 where: short stacking energy: -38.554 Base-Backbone interact. energy: -0.783 local terms energy: -67.914892 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 10.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -277.772300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.772300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.087804 (E_RNA) where: Base-Base interactions energy: -196.503 where: short stacking energy: -71.630 Base-Backbone interact. energy: -1.928 local terms energy: -82.656020 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -19.048 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: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -272.050385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.050385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.899096 (E_RNA) where: Base-Base interactions energy: -180.738 where: short stacking energy: -87.025 Base-Backbone interact. energy: -0.400 local terms energy: -96.761779 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -274.783098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.783098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.240514 (E_RNA) where: Base-Base interactions energy: -178.753 where: short stacking energy: -65.991 Base-Backbone interact. energy: -0.182 local terms energy: -99.305189 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -245.151598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.151598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.998299 (E_RNA) where: Base-Base interactions energy: -171.413 where: short stacking energy: -66.063 Base-Backbone interact. energy: 1.036 local terms energy: -78.621965 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -244.105718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.105718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.340018 (E_RNA) where: Base-Base interactions energy: -167.918 where: short stacking energy: -71.587 Base-Backbone interact. energy: 1.249 local terms energy: -81.671167 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -206.729582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.729582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.565797 (E_RNA) where: Base-Base interactions energy: -143.687 where: short stacking energy: -60.288 Base-Backbone interact. energy: -0.238 local terms energy: -67.640431 where: bonds (distance) C4'-P energy: -10.282 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 4.836 (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: 7 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -204.376122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.376122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.724665 (E_RNA) where: Base-Base interactions energy: -146.521 where: short stacking energy: -62.472 Base-Backbone interact. energy: -0.558 local terms energy: -61.645648 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -3.577 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -138.737299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.737299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.685738 (E_RNA) where: Base-Base interactions energy: -85.085 where: short stacking energy: -36.524 Base-Backbone interact. energy: 0.532 local terms energy: -58.132507 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -3.863 tors. eta vs tors. theta energy: -7.125 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -279.630079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.630079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.385049 (E_RNA) where: Base-Base interactions energy: -195.070 where: short stacking energy: -75.101 Base-Backbone interact. energy: -1.126 local terms energy: -87.189717 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -281.391507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.391507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.790371 (E_RNA) where: Base-Base interactions energy: -195.328 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.982 local terms energy: -90.480643 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 5.399 (S_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: 198 Temperature: 1.028571 Total energy: -269.590324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.590324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.863879 (E_RNA) where: Base-Base interactions energy: -184.834 where: short stacking energy: -84.564 Base-Backbone interact. energy: -1.204 local terms energy: -86.825651 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -214.377990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.377990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.342346 (E_RNA) where: Base-Base interactions energy: -137.257 where: short stacking energy: -57.059 Base-Backbone interact. energy: -1.148 local terms energy: -81.938051 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 5.964 (S_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: 198 Temperature: 1.157143 Total energy: -249.902674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.902674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.924888 (E_RNA) where: Base-Base interactions energy: -181.875 where: short stacking energy: -84.576 Base-Backbone interact. energy: -0.544 local terms energy: -72.506353 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -200.297864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.297864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.357093 (E_RNA) where: Base-Base interactions energy: -135.589 where: short stacking energy: -57.708 Base-Backbone interact. energy: -0.338 local terms energy: -68.429605 where: bonds (distance) C4'-P energy: -10.110 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -183.891853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.891853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.251377 (E_RNA) where: Base-Base interactions energy: -121.645 where: short stacking energy: -54.014 Base-Backbone interact. energy: 1.135 local terms energy: -68.741374 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 5.360 (S_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: 198 Temperature: 1.350000 Total energy: -161.592408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.592408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.450741 (E_RNA) where: Base-Base interactions energy: -102.024 where: short stacking energy: -46.836 Base-Backbone interact. energy: -0.222 local terms energy: -64.205142 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -13.774 Dist. restrs. and SS energy: 4.858 (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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -282.182335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.182335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.541056 (E_RNA) where: Base-Base interactions energy: -192.906 where: short stacking energy: -81.094 Base-Backbone interact. energy: -0.607 local terms energy: -92.028400 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 3.359 (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: 4 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -282.671470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.671470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.524577 (E_RNA) where: Base-Base interactions energy: -184.566 where: short stacking energy: -87.419 Base-Backbone interact. energy: -0.374 local terms energy: -100.584936 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 2.853 (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: 2 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -274.514389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.514389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.663589 (E_RNA) where: Base-Base interactions energy: -188.149 where: short stacking energy: -82.476 Base-Backbone interact. energy: -0.882 local terms energy: -89.633508 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 4.149 (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: 6 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -252.284388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.284388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.841138 (E_RNA) where: Base-Base interactions energy: -174.453 where: short stacking energy: -78.687 Base-Backbone interact. energy: -0.327 local terms energy: -82.061795 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -10.635 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 4.557 (S_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: 199 Temperature: 1.157143 Total energy: -210.733505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.733505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.635250 (E_RNA) where: Base-Base interactions energy: -141.720 where: short stacking energy: -52.158 Base-Backbone interact. energy: 0.528 local terms energy: -77.443065 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 7.902 (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: 3 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -212.743069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.743069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.786247 (E_RNA) where: Base-Base interactions energy: -143.045 where: short stacking energy: -60.092 Base-Backbone interact. energy: -0.455 local terms energy: -73.286234 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -6.134 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -216.699716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.699716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.712960 (E_RNA) where: Base-Base interactions energy: -147.619 where: short stacking energy: -64.669 Base-Backbone interact. energy: -0.373 local terms energy: -71.720619 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -134.930127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.930127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.708525 (E_RNA) where: Base-Base interactions energy: -83.222 where: short stacking energy: -32.114 Base-Backbone interact. energy: -0.307 local terms energy: -57.179572 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -282.314719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.314719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.286825 (E_RNA) where: Base-Base interactions energy: -179.136 where: short stacking energy: -87.560 Base-Backbone interact. energy: -0.422 local terms energy: -104.729540 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -24.207 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: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -279.632794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.632794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.447973 (E_RNA) where: Base-Base interactions energy: -193.781 where: short stacking energy: -82.291 Base-Backbone interact. energy: -0.727 local terms energy: -89.940322 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -271.379176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.379176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.484209 (E_RNA) where: Base-Base interactions energy: -185.713 where: short stacking energy: -86.817 Base-Backbone interact. energy: -2.043 local terms energy: -87.727579 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -257.643703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.643703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.028814 (E_RNA) where: Base-Base interactions energy: -171.846 where: short stacking energy: -83.846 Base-Backbone interact. energy: -0.054 local terms energy: -92.128809 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -201.051803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.051803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.373243 (E_RNA) where: Base-Base interactions energy: -135.123 where: short stacking energy: -53.307 Base-Backbone interact. energy: -0.505 local terms energy: -72.745386 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -9.946 Dist. restrs. and SS energy: 7.321 (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: 1 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -202.608890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.608890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.812511 (E_RNA) where: Base-Base interactions energy: -130.970 where: short stacking energy: -62.133 Base-Backbone interact. energy: -0.318 local terms energy: -78.524140 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -197.109666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.109666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.759636 (E_RNA) where: Base-Base interactions energy: -134.515 where: short stacking energy: -57.919 Base-Backbone interact. energy: -0.978 local terms energy: -65.267115 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 3.650 (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: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -148.470900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.470900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.147967 (E_RNA) where: Base-Base interactions energy: -90.280 where: short stacking energy: -35.839 Base-Backbone interact. energy: -0.381 local terms energy: -63.486892 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -281.949406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.949406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.859115 (E_RNA) where: Base-Base interactions energy: -198.622 where: short stacking energy: -88.105 Base-Backbone interact. energy: -1.616 local terms energy: -86.620522 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -289.367454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.367454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.648365 (E_RNA) where: Base-Base interactions energy: -196.548 where: short stacking energy: -84.662 Base-Backbone interact. energy: -0.422 local terms energy: -96.677722 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 4.281 (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: 5 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -272.361753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.361753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.428719 (E_RNA) where: Base-Base interactions energy: -194.717 where: short stacking energy: -77.199 Base-Backbone interact. energy: 0.370 local terms energy: -83.082031 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -210.323373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.323373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.334207 (E_RNA) where: Base-Base interactions energy: -139.307 where: short stacking energy: -69.972 Base-Backbone interact. energy: -0.064 local terms energy: -78.963425 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -268.282476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.282476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.365953 (E_RNA) where: Base-Base interactions energy: -183.702 where: short stacking energy: -78.345 Base-Backbone interact. energy: -0.371 local terms energy: -91.293315 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -219.561070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.561070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.769210 (E_RNA) where: Base-Base interactions energy: -159.520 where: short stacking energy: -59.494 Base-Backbone interact. energy: -1.348 local terms energy: -63.901199 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -6.126 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -10.762 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: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -194.721907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.721907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.289710 (E_RNA) where: Base-Base interactions energy: -131.845 where: short stacking energy: -51.853 Base-Backbone interact. energy: 0.475 local terms energy: -68.920637 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -3.387 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 5.568 (S_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: 201 Temperature: 1.350000 Total energy: -181.375197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.375197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.722431 (E_RNA) where: Base-Base interactions energy: -126.218 where: short stacking energy: -59.510 Base-Backbone interact. energy: -0.056 local terms energy: -60.448326 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -279.604529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.604529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.091354 (E_RNA) where: Base-Base interactions energy: -190.072 where: short stacking energy: -78.143 Base-Backbone interact. energy: -0.215 local terms energy: -93.804685 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 4.487 (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: 2 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -292.860891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.860891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.303744 (E_RNA) where: Base-Base interactions energy: -190.732 where: short stacking energy: -87.521 Base-Backbone interact. energy: -1.063 local terms energy: -106.508465 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 5.443 (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: 5 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -278.892808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.892808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.513874 (E_RNA) where: Base-Base interactions energy: -191.048 where: short stacking energy: -85.406 Base-Backbone interact. energy: -1.587 local terms energy: -90.879354 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -231.921874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.921874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.084315 (E_RNA) where: Base-Base interactions energy: -149.441 where: short stacking energy: -70.589 Base-Backbone interact. energy: -0.041 local terms energy: -85.602458 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -228.275218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.275218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.143739 (E_RNA) where: Base-Base interactions energy: -151.958 where: short stacking energy: -61.972 Base-Backbone interact. energy: -0.468 local terms energy: -80.718482 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -215.593530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.593530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.274101 (E_RNA) where: Base-Base interactions energy: -147.738 where: short stacking energy: -56.534 Base-Backbone interact. energy: -0.467 local terms energy: -76.068852 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -210.265817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.265817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.257920 (E_RNA) where: Base-Base interactions energy: -143.389 where: short stacking energy: -54.334 Base-Backbone interact. energy: -0.502 local terms energy: -75.367072 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 8.992 (S_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: 202 Temperature: 1.350000 Total energy: -186.923023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.923023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.213874 (E_RNA) where: Base-Base interactions energy: -122.121 where: short stacking energy: -57.193 Base-Backbone interact. energy: -0.446 local terms energy: -67.646954 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -280.533945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.533945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.611104 (E_RNA) where: Base-Base interactions energy: -193.732 where: short stacking energy: -89.445 Base-Backbone interact. energy: -0.609 local terms energy: -92.269974 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -291.432666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.432666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.760955 (E_RNA) where: Base-Base interactions energy: -197.165 where: short stacking energy: -91.868 Base-Backbone interact. energy: -0.882 local terms energy: -98.713547 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -26.333 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: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -269.037120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.037120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.992779 (E_RNA) where: Base-Base interactions energy: -179.398 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.336 local terms energy: -93.258516 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -236.790534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.790534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.482943 (E_RNA) where: Base-Base interactions energy: -156.911 where: short stacking energy: -67.115 Base-Backbone interact. energy: -1.528 local terms energy: -83.044525 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -15.865 Dist. restrs. and SS energy: 4.692 (S_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: 1.157143 Total energy: -225.869364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.869364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.602723 (E_RNA) where: Base-Base interactions energy: -155.242 where: short stacking energy: -64.301 Base-Backbone interact. energy: -0.117 local terms energy: -75.243946 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 4.733 (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: 1 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -233.596616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.596616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.193899 (E_RNA) where: Base-Base interactions energy: -160.555 where: short stacking energy: -59.672 Base-Backbone interact. energy: 2.064 local terms energy: -81.702197 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -211.620676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.620676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.465473 (E_RNA) where: Base-Base interactions energy: -149.288 where: short stacking energy: -59.250 Base-Backbone interact. energy: -0.544 local terms energy: -70.633042 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 8.845 (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: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -155.168016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.168016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.166000 (E_RNA) where: Base-Base interactions energy: -98.618 where: short stacking energy: -46.116 Base-Backbone interact. energy: -0.498 local terms energy: -64.049902 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 7.998 (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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -297.373582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.373582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.120072 (E_RNA) where: Base-Base interactions energy: -199.804 where: short stacking energy: -89.501 Base-Backbone interact. energy: -1.637 local terms energy: -101.679145 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -26.057 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: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -269.707776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.707776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.495301 (E_RNA) where: Base-Base interactions energy: -188.519 where: short stacking energy: -83.586 Base-Backbone interact. energy: 2.432 local terms energy: -88.408525 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -271.886741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.886741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.412808 (E_RNA) where: Base-Base interactions energy: -182.905 where: short stacking energy: -69.163 Base-Backbone interact. energy: -1.551 local terms energy: -89.956966 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 2.526 (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: 7 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -241.944245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.944245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.739973 (E_RNA) where: Base-Base interactions energy: -168.338 where: short stacking energy: -69.902 Base-Backbone interact. energy: -0.158 local terms energy: -77.243524 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -17.430 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: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -245.591414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.591414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.759782 (E_RNA) where: Base-Base interactions energy: -172.071 where: short stacking energy: -72.814 Base-Backbone interact. energy: 0.721 local terms energy: -79.409568 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -213.252940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.252940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.587635 (E_RNA) where: Base-Base interactions energy: -158.078 where: short stacking energy: -74.678 Base-Backbone interact. energy: -0.125 local terms energy: -59.384434 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -0.282 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -200.102899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.102899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.335293 (E_RNA) where: Base-Base interactions energy: -140.204 where: short stacking energy: -60.286 Base-Backbone interact. energy: -0.518 local terms energy: -67.612874 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -2.470 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -163.991009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.991009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.421608 (E_RNA) where: Base-Base interactions energy: -103.217 where: short stacking energy: -50.199 Base-Backbone interact. energy: -0.254 local terms energy: -68.950704 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -3.422 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 8.431 (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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -297.036084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.036084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.040550 (E_RNA) where: Base-Base interactions energy: -202.317 where: short stacking energy: -90.162 Base-Backbone interact. energy: -1.463 local terms energy: -99.259845 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -281.434113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.434113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.645228 (E_RNA) where: Base-Base interactions energy: -196.004 where: short stacking energy: -84.630 Base-Backbone interact. energy: 0.733 local terms energy: -90.374487 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -277.407747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.407747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.382488 (E_RNA) where: Base-Base interactions energy: -189.476 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.761 local terms energy: -91.145294 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -257.325815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.325815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.261042 (E_RNA) where: Base-Base interactions energy: -170.580 where: short stacking energy: -74.186 Base-Backbone interact. energy: 0.787 local terms energy: -90.467763 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -20.194 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: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -243.922816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.922816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.141274 (E_RNA) where: Base-Base interactions energy: -163.543 where: short stacking energy: -71.277 Base-Backbone interact. energy: -0.236 local terms energy: -84.361663 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -191.100137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.100137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.941374 (E_RNA) where: Base-Base interactions energy: -120.486 where: short stacking energy: -43.653 Base-Backbone interact. energy: 0.682 local terms energy: -77.137639 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -223.169009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.169009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.293406 (E_RNA) where: Base-Base interactions energy: -147.555 where: short stacking energy: -58.669 Base-Backbone interact. energy: -0.566 local terms energy: -78.172225 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -156.046310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.046310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.497213 (E_RNA) where: Base-Base interactions energy: -104.996 where: short stacking energy: -43.855 Base-Backbone interact. energy: -0.318 local terms energy: -61.183630 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 10.451 (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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -289.053812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.053812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.360640 (E_RNA) where: Base-Base interactions energy: -196.377 where: short stacking energy: -90.895 Base-Backbone interact. energy: -1.029 local terms energy: -97.954091 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 6.307 (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: 5 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -276.212889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.212889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.162059 (E_RNA) where: Base-Base interactions energy: -187.992 where: short stacking energy: -80.242 Base-Backbone interact. energy: -0.469 local terms energy: -90.700952 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 2.949 (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: 4 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -262.951370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.951370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.870866 (E_RNA) where: Base-Base interactions energy: -179.630 where: short stacking energy: -84.494 Base-Backbone interact. energy: -0.760 local terms energy: -85.480966 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -259.722162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.722162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.372203 (E_RNA) where: Base-Base interactions energy: -174.747 where: short stacking energy: -77.672 Base-Backbone interact. energy: -1.352 local terms energy: -88.273647 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -20.973 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: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -235.083061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.083061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.849976 (E_RNA) where: Base-Base interactions energy: -153.410 where: short stacking energy: -59.881 Base-Backbone interact. energy: -0.741 local terms energy: -86.699059 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 5.767 (S_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: 206 Temperature: 1.221429 Total energy: -188.389976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.389976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.301702 (E_RNA) where: Base-Base interactions energy: -135.114 where: short stacking energy: -60.303 Base-Backbone interact. energy: -0.223 local terms energy: -64.964110 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -3.226 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 11.912 (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: 6 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -222.415246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.415246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.533409 (E_RNA) where: Base-Base interactions energy: -139.837 where: short stacking energy: -61.239 Base-Backbone interact. energy: -0.604 local terms energy: -86.092671 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -17.570 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: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -131.374019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.374019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.785768 (E_RNA) where: Base-Base interactions energy: -83.883 where: short stacking energy: -36.994 Base-Backbone interact. energy: -0.502 local terms energy: -53.400423 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -284.215528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.215528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.547571 (E_RNA) where: Base-Base interactions energy: -195.042 where: short stacking energy: -97.719 Base-Backbone interact. energy: -1.048 local terms energy: -93.457862 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -271.703045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.703045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.056599 (E_RNA) where: Base-Base interactions energy: -178.222 where: short stacking energy: -75.529 Base-Backbone interact. energy: -0.266 local terms energy: -96.568731 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 3.354 (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: 4 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -258.472952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.472952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.451329 (E_RNA) where: Base-Base interactions energy: -173.378 where: short stacking energy: -81.281 Base-Backbone interact. energy: -0.225 local terms energy: -88.847844 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 3.978 (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: 7 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -254.851589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.851589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.545661 (E_RNA) where: Base-Base interactions energy: -173.761 where: short stacking energy: -74.138 Base-Backbone interact. energy: -0.671 local terms energy: -84.113357 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -19.967 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: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -246.101590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.101590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.871725 (E_RNA) where: Base-Base interactions energy: -175.850 where: short stacking energy: -66.242 Base-Backbone interact. energy: -1.079 local terms energy: -76.942596 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -230.073896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.073896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.219472 (E_RNA) where: Base-Base interactions energy: -160.753 where: short stacking energy: -50.932 Base-Backbone interact. energy: -0.877 local terms energy: -73.590367 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -183.069399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.069399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.157702 (E_RNA) where: Base-Base interactions energy: -120.788 where: short stacking energy: -57.024 Base-Backbone interact. energy: -0.145 local terms energy: -68.223884 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -150.543879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.543879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.504385 (E_RNA) where: Base-Base interactions energy: -99.625 where: short stacking energy: -44.688 Base-Backbone interact. energy: -0.337 local terms energy: -57.542334 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 6.961 (S_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: 208 Temperature: 0.900000 Total energy: -284.107941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.107941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.549597 (E_RNA) where: Base-Base interactions energy: -196.018 where: short stacking energy: -91.090 Base-Backbone interact. energy: -0.646 local terms energy: -92.885576 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -276.672832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.672832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.959509 (E_RNA) where: Base-Base interactions energy: -182.732 where: short stacking energy: -74.176 Base-Backbone interact. energy: -0.096 local terms energy: -97.131263 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -256.645267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.645267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.662277 (E_RNA) where: Base-Base interactions energy: -172.937 where: short stacking energy: -76.189 Base-Backbone interact. energy: -0.317 local terms energy: -86.408031 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -25.307 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: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -244.705911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.705911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.062437 (E_RNA) where: Base-Base interactions energy: -172.461 where: short stacking energy: -86.001 Base-Backbone interact. energy: 3.000 local terms energy: -81.601436 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 6.357 (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: 1 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -247.956678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.956678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.007600 (E_RNA) where: Base-Base interactions energy: -173.444 where: short stacking energy: -75.521 Base-Backbone interact. energy: -1.148 local terms energy: -80.416133 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -230.026579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.026579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.925373 (E_RNA) where: Base-Base interactions energy: -150.414 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.918 local terms energy: -82.593602 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 3.899 (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: 208 Temperature: 1.285714 Total energy: -164.871113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.871113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.877273 (E_RNA) where: Base-Base interactions energy: -125.377 where: short stacking energy: -57.062 Base-Backbone interact. energy: 0.577 local terms energy: -51.077391 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -3.220 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 11.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -185.676110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.676110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.763720 (E_RNA) where: Base-Base interactions energy: -116.236 where: short stacking energy: -64.336 Base-Backbone interact. energy: -0.207 local terms energy: -73.320663 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -2.831 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -277.048427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.048427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.008171 (E_RNA) where: Base-Base interactions energy: -192.664 where: short stacking energy: -88.271 Base-Backbone interact. energy: -1.087 local terms energy: -90.256757 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 6.960 (S_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: 209 Temperature: 0.964286 Total energy: -273.686146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.686146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.301661 (E_RNA) where: Base-Base interactions energy: -183.927 where: short stacking energy: -83.426 Base-Backbone interact. energy: -0.655 local terms energy: -92.719284 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -26.016 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: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -260.248259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.248259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.072639 (E_RNA) where: Base-Base interactions energy: -178.248 where: short stacking energy: -74.803 Base-Backbone interact. energy: -0.765 local terms energy: -84.059938 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -22.441 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: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -267.433510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.433510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.333008 (E_RNA) where: Base-Base interactions energy: -183.748 where: short stacking energy: -82.525 Base-Backbone interact. energy: -0.526 local terms energy: -92.059543 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -265.997481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.997481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.895820 (E_RNA) where: Base-Base interactions energy: -188.254 where: short stacking energy: -76.146 Base-Backbone interact. energy: -0.238 local terms energy: -82.403495 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 4.898 (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: 6 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -217.761539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.761539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.914794 (E_RNA) where: Base-Base interactions energy: -141.768 where: short stacking energy: -65.917 Base-Backbone interact. energy: -0.252 local terms energy: -77.895470 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 2.153 (S_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: 209 Temperature: 1.285714 Total energy: -184.588845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.588845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.030448 (E_RNA) where: Base-Base interactions energy: -121.860 where: short stacking energy: -52.773 Base-Backbone interact. energy: 0.854 local terms energy: -69.024248 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 5.442 (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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -193.161072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.161072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.568910 (E_RNA) where: Base-Base interactions energy: -128.305 where: short stacking energy: -60.379 Base-Backbone interact. energy: -0.260 local terms energy: -73.003445 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 8.408 (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: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -295.230525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.230525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.504233 (E_RNA) where: Base-Base interactions energy: -200.892 where: short stacking energy: -91.975 Base-Backbone interact. energy: -0.824 local terms energy: -97.788185 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 4.274 (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: 2 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -275.839307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.839307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.304544 (E_RNA) where: Base-Base interactions energy: -187.443 where: short stacking energy: -86.222 Base-Backbone interact. energy: -0.934 local terms energy: -93.926877 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 6.465 (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: 5 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -251.952336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.952336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.588139 (E_RNA) where: Base-Base interactions energy: -163.827 where: short stacking energy: -69.543 Base-Backbone interact. energy: 0.770 local terms energy: -93.530797 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -247.155523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.155523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.928710 (E_RNA) where: Base-Base interactions energy: -180.103 where: short stacking energy: -69.220 Base-Backbone interact. energy: -0.322 local terms energy: -75.503767 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -244.587508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.587508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.542264 (E_RNA) where: Base-Base interactions energy: -173.927 where: short stacking energy: -75.737 Base-Backbone interact. energy: -0.408 local terms energy: -76.207460 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -220.298998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.298998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.657946 (E_RNA) where: Base-Base interactions energy: -144.635 where: short stacking energy: -59.317 Base-Backbone interact. energy: -2.722 local terms energy: -77.300419 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 4.359 (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: 3 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -200.991392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.991392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.500710 (E_RNA) where: Base-Base interactions energy: -139.523 where: short stacking energy: -60.108 Base-Backbone interact. energy: -0.732 local terms energy: -67.245330 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 6.509 (S_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: 210 Temperature: 1.350000 Total energy: -160.489259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.489259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.904901 (E_RNA) where: Base-Base interactions energy: -108.279 where: short stacking energy: -52.800 Base-Backbone interact. energy: -0.460 local terms energy: -60.166171 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 8.416 (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: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -295.610185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.610185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.128430 (E_RNA) where: Base-Base interactions energy: -200.972 where: short stacking energy: -83.389 Base-Backbone interact. energy: -0.205 local terms energy: -98.951293 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -272.304881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.304881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.033945 (E_RNA) where: Base-Base interactions energy: -183.040 where: short stacking energy: -74.725 Base-Backbone interact. energy: -0.857 local terms energy: -96.137166 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 7.729 (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: 5 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -250.676158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.676158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.647050 (E_RNA) where: Base-Base interactions energy: -171.520 where: short stacking energy: -75.541 Base-Backbone interact. energy: -1.234 local terms energy: -80.893571 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -22.606 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: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -242.134321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.134321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.782052 (E_RNA) where: Base-Base interactions energy: -168.243 where: short stacking energy: -71.595 Base-Backbone interact. energy: 0.143 local terms energy: -79.682091 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 5.648 (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: 1 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -241.223493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.223493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.679486 (E_RNA) where: Base-Base interactions energy: -173.991 where: short stacking energy: -69.060 Base-Backbone interact. energy: -0.045 local terms energy: -73.643158 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -224.408982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.408982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.388772 (E_RNA) where: Base-Base interactions energy: -153.256 where: short stacking energy: -72.839 Base-Backbone interact. energy: -0.858 local terms energy: -75.275397 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -190.568523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.568523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.501094 (E_RNA) where: Base-Base interactions energy: -120.126 where: short stacking energy: -53.885 Base-Backbone interact. energy: -0.024 local terms energy: -78.350768 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -157.106395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.106395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.189019 (E_RNA) where: Base-Base interactions energy: -114.759 where: short stacking energy: -44.977 Base-Backbone interact. energy: -0.318 local terms energy: -53.112538 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 11.083 (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: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -295.092919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.092919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.088298 (E_RNA) where: Base-Base interactions energy: -205.650 where: short stacking energy: -93.729 Base-Backbone interact. energy: -0.946 local terms energy: -93.492711 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 4.995 (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: 4 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -284.318528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.318528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.596760 (E_RNA) where: Base-Base interactions energy: -197.727 where: short stacking energy: -81.920 Base-Backbone interact. energy: -0.602 local terms energy: -92.267604 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 6.278 (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: 5 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -267.619789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.619789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.720758 (E_RNA) where: Base-Base interactions energy: -178.356 where: short stacking energy: -67.406 Base-Backbone interact. energy: -0.407 local terms energy: -91.957258 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -250.309232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.309232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.883768 (E_RNA) where: Base-Base interactions energy: -167.285 where: short stacking energy: -76.333 Base-Backbone interact. energy: -1.443 local terms energy: -85.155954 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 3.575 (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: 1 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -249.736605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.736605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.029481 (E_RNA) where: Base-Base interactions energy: -172.270 where: short stacking energy: -64.235 Base-Backbone interact. energy: -0.420 local terms energy: -82.339240 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -209.536195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.536195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.955693 (E_RNA) where: Base-Base interactions energy: -145.689 where: short stacking energy: -65.022 Base-Backbone interact. energy: -0.827 local terms energy: -70.439458 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 7.419 (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: 3 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -185.966337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.966337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.336755 (E_RNA) where: Base-Base interactions energy: -121.130 where: short stacking energy: -50.699 Base-Backbone interact. energy: -0.926 local terms energy: -74.280874 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 10.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -151.806901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.806901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.267191 (E_RNA) where: Base-Base interactions energy: -105.485 where: short stacking energy: -47.915 Base-Backbone interact. energy: -0.356 local terms energy: -57.426479 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 11.460 (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: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -299.793419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.793419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.040785 (E_RNA) where: Base-Base interactions energy: -201.983 where: short stacking energy: -88.655 Base-Backbone interact. energy: 0.850 local terms energy: -103.908212 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -277.073564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.073564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.857244 (E_RNA) where: Base-Base interactions energy: -196.044 where: short stacking energy: -94.002 Base-Backbone interact. energy: -0.600 local terms energy: -84.213535 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -264.454832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.454832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.427939 (E_RNA) where: Base-Base interactions energy: -180.012 where: short stacking energy: -74.986 Base-Backbone interact. energy: -0.294 local terms energy: -88.121803 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 3.973 (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: 7 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -274.685241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.685241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.899215 (E_RNA) where: Base-Base interactions energy: -179.598 where: short stacking energy: -81.360 Base-Backbone interact. energy: -1.165 local terms energy: -97.136111 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -234.544686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.544686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.866059 (E_RNA) where: Base-Base interactions energy: -171.102 where: short stacking energy: -72.347 Base-Backbone interact. energy: 1.848 local terms energy: -72.611820 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 7.321 (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: 3 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -199.236551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.236551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.105183 (E_RNA) where: Base-Base interactions energy: -128.117 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.100 local terms energy: -75.888242 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -188.056009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.056009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.943421 (E_RNA) where: Base-Base interactions energy: -127.730 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.756 local terms energy: -65.456928 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 5.887 (S_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: 213 Temperature: 1.350000 Total energy: -157.540100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.540100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.566184 (E_RNA) where: Base-Base interactions energy: -103.162 where: short stacking energy: -42.167 Base-Backbone interact. energy: -0.412 local terms energy: -62.992251 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -298.914027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.914027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.334753 (E_RNA) where: Base-Base interactions energy: -205.784 where: short stacking energy: -93.590 Base-Backbone interact. energy: -1.043 local terms energy: -96.508393 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 4.421 (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: 4 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -271.330676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.330676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.818643 (E_RNA) where: Base-Base interactions energy: -190.199 where: short stacking energy: -90.140 Base-Backbone interact. energy: -0.142 local terms energy: -84.477774 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 3.488 (S_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: 214 Temperature: 1.028571 Total energy: -274.173523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.173523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.402525 (E_RNA) where: Base-Base interactions energy: -183.248 where: short stacking energy: -80.425 Base-Backbone interact. energy: -0.372 local terms energy: -93.782388 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 3.229 (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: 214 Temperature: 1.092857 Total energy: -265.585806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.585806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.228756 (E_RNA) where: Base-Base interactions energy: -182.177 where: short stacking energy: -86.771 Base-Backbone interact. energy: -0.162 local terms energy: -88.889698 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 5.643 (S_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: 1.157143 Total energy: -235.853885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.853885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.192108 (E_RNA) where: Base-Base interactions energy: -156.599 where: short stacking energy: -61.635 Base-Backbone interact. energy: 0.027 local terms energy: -85.619998 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 6.338 (S_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: 214 Temperature: 1.221429 Total energy: -205.895481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.895481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.784756 (E_RNA) where: Base-Base interactions energy: -143.431 where: short stacking energy: -58.800 Base-Backbone interact. energy: 1.390 local terms energy: -74.743737 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 10.889 (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: 8 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -186.076666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.076666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.866370 (E_RNA) where: Base-Base interactions energy: -120.269 where: short stacking energy: -54.753 Base-Backbone interact. energy: -0.081 local terms energy: -70.515530 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 4.790 (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: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -165.506100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.506100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.430818 (E_RNA) where: Base-Base interactions energy: -124.738 where: short stacking energy: -42.798 Base-Backbone interact. energy: 0.420 local terms energy: -49.112947 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -2.306 tors. eta vs tors. theta energy: -5.689 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -303.665819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.665819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.116984 (E_RNA) where: Base-Base interactions energy: -211.865 where: short stacking energy: -97.915 Base-Backbone interact. energy: -0.969 local terms energy: -96.283667 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 5.451 (S_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: 215 Temperature: 0.964286 Total energy: -262.232713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.232713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.688308 (E_RNA) where: Base-Base interactions energy: -179.807 where: short stacking energy: -76.356 Base-Backbone interact. energy: -1.298 local terms energy: -86.583119 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 5.456 (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: 4 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -272.396370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.396370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.170608 (E_RNA) where: Base-Base interactions energy: -183.521 where: short stacking energy: -81.133 Base-Backbone interact. energy: -0.513 local terms energy: -92.136378 where: bonds (distance) C4'-P energy: -7.333 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -228.897026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.897026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.376414 (E_RNA) where: Base-Base interactions energy: -154.214 where: short stacking energy: -59.625 Base-Backbone interact. energy: -1.016 local terms energy: -85.146471 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 11.479 (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: 5 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -237.902562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.902562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.079541 (E_RNA) where: Base-Base interactions energy: -171.385 where: short stacking energy: -70.647 Base-Backbone interact. energy: 1.145 local terms energy: -71.839342 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 4.177 (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: 8 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -202.974681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.974681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.574713 (E_RNA) where: Base-Base interactions energy: -138.165 where: short stacking energy: -55.243 Base-Backbone interact. energy: -1.539 local terms energy: -67.871141 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 4.600 (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: 3 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -202.921771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.921771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.095974 (E_RNA) where: Base-Base interactions energy: -119.044 where: short stacking energy: -63.770 Base-Backbone interact. energy: -0.648 local terms energy: -90.403470 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -155.796351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.796351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.020897 (E_RNA) where: Base-Base interactions energy: -93.218 where: short stacking energy: -39.226 Base-Backbone interact. energy: -0.096 local terms energy: -66.707076 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -1.536 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -293.374864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.374864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.571286 (E_RNA) where: Base-Base interactions energy: -200.379 where: short stacking energy: -93.370 Base-Backbone interact. energy: -0.485 local terms energy: -98.707700 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 6.196 (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: 7 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -269.110099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.110099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.431298 (E_RNA) where: Base-Base interactions energy: -189.191 where: short stacking energy: -75.843 Base-Backbone interact. energy: -1.126 local terms energy: -82.114049 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 3.321 (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: 4 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -275.778158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.778158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.698362 (E_RNA) where: Base-Base interactions energy: -190.030 where: short stacking energy: -84.308 Base-Backbone interact. energy: -1.123 local terms energy: -91.546020 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 6.920 (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: 1 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -240.328847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.328847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.921670 (E_RNA) where: Base-Base interactions energy: -174.436 where: short stacking energy: -68.904 Base-Backbone interact. energy: -0.875 local terms energy: -72.611083 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -256.369523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.369523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.571382 (E_RNA) where: Base-Base interactions energy: -179.183 where: short stacking energy: -73.140 Base-Backbone interact. energy: -0.945 local terms energy: -80.443432 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -186.495616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.495616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.440919 (E_RNA) where: Base-Base interactions energy: -116.729 where: short stacking energy: -45.924 Base-Backbone interact. energy: -0.445 local terms energy: -76.266412 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -188.324316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.324316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.703517 (E_RNA) where: Base-Base interactions energy: -120.381 where: short stacking energy: -52.431 Base-Backbone interact. energy: -0.226 local terms energy: -74.097092 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 6.379 (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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -171.053659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.053659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.468844 (E_RNA) where: Base-Base interactions energy: -103.758 where: short stacking energy: -48.650 Base-Backbone interact. energy: 0.303 local terms energy: -75.013768 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -297.485888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.485888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.285188 (E_RNA) where: Base-Base interactions energy: -197.319 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.883 local terms energy: -103.083764 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 3.799 (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: 4 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -283.494251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.494251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.376571 (E_RNA) where: Base-Base interactions energy: -197.613 where: short stacking energy: -86.169 Base-Backbone interact. energy: 1.645 local terms energy: -93.409335 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 5.882 (S_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: 217 Temperature: 1.028571 Total energy: -271.653050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.653050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.764092 (E_RNA) where: Base-Base interactions energy: -180.487 where: short stacking energy: -72.109 Base-Backbone interact. energy: 0.076 local terms energy: -95.353172 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 4.111 (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: 5 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -265.939503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.939503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.260102 (E_RNA) where: Base-Base interactions energy: -189.876 where: short stacking energy: -74.054 Base-Backbone interact. energy: -0.569 local terms energy: -79.815032 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -240.365912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.365912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.098237 (E_RNA) where: Base-Base interactions energy: -167.627 where: short stacking energy: -64.342 Base-Backbone interact. energy: -1.094 local terms energy: -81.377543 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -165.087193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.087193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.715689 (E_RNA) where: Base-Base interactions energy: -111.491 where: short stacking energy: -47.539 Base-Backbone interact. energy: -1.000 local terms energy: -62.224549 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 9.628 (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: 8 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -196.195095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.195095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.457703 (E_RNA) where: Base-Base interactions energy: -127.078 where: short stacking energy: -52.981 Base-Backbone interact. energy: -0.067 local terms energy: -72.312293 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -175.833073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.833073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.687711 (E_RNA) where: Base-Base interactions energy: -115.169 where: short stacking energy: -56.154 Base-Backbone interact. energy: -1.802 local terms energy: -70.716429 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 11.855 (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: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -297.673951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.673951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.616663 (E_RNA) where: Base-Base interactions energy: -209.210 where: short stacking energy: -94.930 Base-Backbone interact. energy: -0.516 local terms energy: -93.890745 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 5.943 (S_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: 218 Temperature: 0.964286 Total energy: -290.955541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.955541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.008036 (E_RNA) where: Base-Base interactions energy: -193.133 where: short stacking energy: -84.300 Base-Backbone interact. energy: -1.206 local terms energy: -102.668348 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 6.052 (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: 218 Temperature: 1.028571 Total energy: -263.836578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.836578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.903656 (E_RNA) where: Base-Base interactions energy: -177.956 where: short stacking energy: -76.690 Base-Backbone interact. energy: -0.453 local terms energy: -90.494438 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -275.296730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.296730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.433473 (E_RNA) where: Base-Base interactions energy: -187.861 where: short stacking energy: -88.754 Base-Backbone interact. energy: -1.361 local terms energy: -89.211519 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 3.137 (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: 1 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -226.654569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.654569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.894648 (E_RNA) where: Base-Base interactions energy: -155.121 where: short stacking energy: -50.258 Base-Backbone interact. energy: -0.760 local terms energy: -79.013549 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 8.240 (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: 3 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -186.223832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.223832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.139629 (E_RNA) where: Base-Base interactions energy: -120.285 where: short stacking energy: -56.667 Base-Backbone interact. energy: -0.125 local terms energy: -71.729767 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -162.607200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.607200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.526781 (E_RNA) where: Base-Base interactions energy: -113.706 where: short stacking energy: -46.485 Base-Backbone interact. energy: -0.727 local terms energy: -61.093951 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 12.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -183.327516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.327516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.317406 (E_RNA) where: Base-Base interactions energy: -126.431 where: short stacking energy: -56.878 Base-Backbone interact. energy: -0.182 local terms energy: -59.704094 where: bonds (distance) C4'-P energy: -8.870 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -9.158 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 2.990 (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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -287.876017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.876017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.748116 (E_RNA) where: Base-Base interactions energy: -194.184 where: short stacking energy: -84.559 Base-Backbone interact. energy: -1.344 local terms energy: -98.220453 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 5.872 (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: 4 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -276.166180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.166180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.713545 (E_RNA) where: Base-Base interactions energy: -186.725 where: short stacking energy: -78.866 Base-Backbone interact. energy: -1.146 local terms energy: -92.842247 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 4.547 (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: 5 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -264.808145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.808145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.692724 (E_RNA) where: Base-Base interactions energy: -177.572 where: short stacking energy: -74.030 Base-Backbone interact. energy: -1.138 local terms energy: -88.982505 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -269.290598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.290598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.983488 (E_RNA) where: Base-Base interactions energy: -184.216 where: short stacking energy: -77.359 Base-Backbone interact. energy: -0.323 local terms energy: -89.444135 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 4.693 (S_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: 1.157143 Total energy: -219.222329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.222329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.937798 (E_RNA) where: Base-Base interactions energy: -151.494 where: short stacking energy: -62.946 Base-Backbone interact. energy: 0.230 local terms energy: -78.673693 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -8.310 Dist. restrs. and SS energy: 10.715 (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: 3 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -197.758939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.758939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.834056 (E_RNA) where: Base-Base interactions energy: -126.405 where: short stacking energy: -48.275 Base-Backbone interact. energy: -0.096 local terms energy: -74.333503 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -167.893353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.893353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.068721 (E_RNA) where: Base-Base interactions energy: -119.791 where: short stacking energy: -48.755 Base-Backbone interact. energy: -0.304 local terms energy: -53.973531 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -1.976 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 6.175 (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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -161.998944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.998944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.205232 (E_RNA) where: Base-Base interactions energy: -97.842 where: short stacking energy: -46.587 Base-Backbone interact. energy: -2.224 local terms energy: -68.139376 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -286.019754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.019754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.421763 (E_RNA) where: Base-Base interactions energy: -186.188 where: short stacking energy: -87.922 Base-Backbone interact. energy: -0.841 local terms energy: -104.393274 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -294.128174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.128174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.279348 (E_RNA) where: Base-Base interactions energy: -198.660 where: short stacking energy: -92.501 Base-Backbone interact. energy: -1.126 local terms energy: -100.493812 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -265.774842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.774842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.997764 (E_RNA) where: Base-Base interactions energy: -185.423 where: short stacking energy: -82.448 Base-Backbone interact. energy: -1.029 local terms energy: -85.546094 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -261.356006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.356006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.204855 (E_RNA) where: Base-Base interactions energy: -180.580 where: short stacking energy: -85.838 Base-Backbone interact. energy: -1.351 local terms energy: -83.274388 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 3.849 (S_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: 220 Temperature: 1.157143 Total energy: -196.464382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.464382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.375950 (E_RNA) where: Base-Base interactions energy: -130.280 where: short stacking energy: -59.387 Base-Backbone interact. energy: -0.233 local terms energy: -72.862866 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 6.912 (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: 1 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -225.060577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.060577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.782206 (E_RNA) where: Base-Base interactions energy: -157.175 where: short stacking energy: -61.077 Base-Backbone interact. energy: -1.826 local terms energy: -72.781778 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -153.990048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.990048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.769633 (E_RNA) where: Base-Base interactions energy: -92.437 where: short stacking energy: -38.770 Base-Backbone interact. energy: -1.979 local terms energy: -69.354272 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 9.780 (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: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -188.788409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.788409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.016414 (E_RNA) where: Base-Base interactions energy: -134.088 where: short stacking energy: -49.621 Base-Backbone interact. energy: -0.603 local terms energy: -59.325530 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -289.142639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.142639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.766257 (E_RNA) where: Base-Base interactions energy: -190.509 where: short stacking energy: -79.799 Base-Backbone interact. energy: -1.227 local terms energy: -104.030270 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 6.624 (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: 2 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -276.116864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.116864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.095768 (E_RNA) where: Base-Base interactions energy: -184.667 where: short stacking energy: -79.278 Base-Backbone interact. energy: -1.031 local terms energy: -95.397931 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -277.221563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.221563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.575887 (E_RNA) where: Base-Base interactions energy: -193.123 where: short stacking energy: -83.490 Base-Backbone interact. energy: -0.681 local terms energy: -89.772245 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 6.354 (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: 221 Temperature: 1.092857 Total energy: -256.469629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.469629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.291191 (E_RNA) where: Base-Base interactions energy: -181.678 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.513 local terms energy: -78.100901 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -10.385 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 3.822 (S_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: 1.157143 Total energy: -208.099894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.099894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.186457 (E_RNA) where: Base-Base interactions energy: -132.913 where: short stacking energy: -65.454 Base-Backbone interact. energy: 0.081 local terms energy: -82.354615 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 7.087 (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: 1 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -226.443242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.443242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.619039 (E_RNA) where: Base-Base interactions energy: -163.125 where: short stacking energy: -70.186 Base-Backbone interact. energy: -0.134 local terms energy: -67.360459 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -9.523 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -171.300660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.300660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.836664 (E_RNA) where: Base-Base interactions energy: -118.178 where: short stacking energy: -53.092 Base-Backbone interact. energy: -0.532 local terms energy: -63.126821 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 10.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -183.621204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.621204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.906916 (E_RNA) where: Base-Base interactions energy: -118.390 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.620 local terms energy: -70.896576 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 6.286 (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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -295.227546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.227546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.346727 (E_RNA) where: Base-Base interactions energy: -192.897 where: short stacking energy: -84.898 Base-Backbone interact. energy: -0.551 local terms energy: -104.899086 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -289.997124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.997124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.511783 (E_RNA) where: Base-Base interactions energy: -201.690 where: short stacking energy: -90.137 Base-Backbone interact. energy: -0.740 local terms energy: -93.081054 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -266.359986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.359986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.823948 (E_RNA) where: Base-Base interactions energy: -186.054 where: short stacking energy: -69.666 Base-Backbone interact. energy: 0.611 local terms energy: -88.380706 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -270.554203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.554203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.866129 (E_RNA) where: Base-Base interactions energy: -175.830 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.657 local terms energy: -100.379046 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -235.060315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.060315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.862990 (E_RNA) where: Base-Base interactions energy: -162.369 where: short stacking energy: -59.859 Base-Backbone interact. energy: -0.793 local terms energy: -76.701146 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 4.803 (S_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: 1.221429 Total energy: -200.152488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.152488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.939375 (E_RNA) where: Base-Base interactions energy: -130.572 where: short stacking energy: -62.782 Base-Backbone interact. energy: -0.086 local terms energy: -73.281333 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 3.787 (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: 6 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -189.783086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.783086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.589865 (E_RNA) where: Base-Base interactions energy: -124.824 where: short stacking energy: -49.121 Base-Backbone interact. energy: -0.615 local terms energy: -71.150897 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 6.807 (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: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -157.352714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.352714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.413180 (E_RNA) where: Base-Base interactions energy: -105.401 where: short stacking energy: -43.542 Base-Backbone interact. energy: -2.112 local terms energy: -59.899735 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 10.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -292.155776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.155776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.610957 (E_RNA) where: Base-Base interactions energy: -201.664 where: short stacking energy: -77.382 Base-Backbone interact. energy: -0.584 local terms energy: -94.362746 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -279.338133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.338133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.764974 (E_RNA) where: Base-Base interactions energy: -194.347 where: short stacking energy: -84.552 Base-Backbone interact. energy: 0.522 local terms energy: -89.939947 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -275.373529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.373529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.019472 (E_RNA) where: Base-Base interactions energy: -189.853 where: short stacking energy: -91.915 Base-Backbone interact. energy: 1.082 local terms energy: -92.249072 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -279.409115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.409115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.298704 (E_RNA) where: Base-Base interactions energy: -193.399 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.697 local terms energy: -90.202250 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 4.890 (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: 1 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -235.625787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.625787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.590121 (E_RNA) where: Base-Base interactions energy: -167.057 where: short stacking energy: -60.417 Base-Backbone interact. energy: -0.218 local terms energy: -72.314886 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -211.593569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.593569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.917084 (E_RNA) where: Base-Base interactions energy: -139.311 where: short stacking energy: -57.303 Base-Backbone interact. energy: -1.068 local terms energy: -76.537698 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 5.324 (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: 223 Temperature: 1.285714 Total energy: -186.952927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.952927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.630531 (E_RNA) where: Base-Base interactions energy: -126.922 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.713 local terms energy: -63.995043 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -141.718017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.718017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.433420 (E_RNA) where: Base-Base interactions energy: -95.665 where: short stacking energy: -39.969 Base-Backbone interact. energy: -1.322 local terms energy: -57.446900 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 12.715 (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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -287.570433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.570433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.713780 (E_RNA) where: Base-Base interactions energy: -198.463 where: short stacking energy: -90.063 Base-Backbone interact. energy: -0.789 local terms energy: -94.461926 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 6.143 (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: 2 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -284.535735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.535735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.152407 (E_RNA) where: Base-Base interactions energy: -188.555 where: short stacking energy: -73.698 Base-Backbone interact. energy: -1.418 local terms energy: -99.179134 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 4.617 (S_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: 224 Temperature: 1.028571 Total energy: -282.202123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.560247 (E_RNA) where: Base-Base interactions energy: -190.030 where: short stacking energy: -88.100 Base-Backbone interact. energy: -0.952 local terms energy: -97.579048 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -276.575656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.575656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.495501 (E_RNA) where: Base-Base interactions energy: -192.424 where: short stacking energy: -88.770 Base-Backbone interact. energy: -0.735 local terms energy: -88.336688 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 4.920 (S_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: 224 Temperature: 1.157143 Total energy: -221.059103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.059103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.894756 (E_RNA) where: Base-Base interactions energy: -152.190 where: short stacking energy: -58.433 Base-Backbone interact. energy: -0.450 local terms energy: -72.255416 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -8.965 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -204.469771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.469771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.933779 (E_RNA) where: Base-Base interactions energy: -150.288 where: short stacking energy: -60.712 Base-Backbone interact. energy: 0.348 local terms energy: -60.994602 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 6.464 (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: 3 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -192.803396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.803396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.988268 (E_RNA) where: Base-Base interactions energy: -128.287 where: short stacking energy: -57.175 Base-Backbone interact. energy: -0.206 local terms energy: -72.495635 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -157.346982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.346982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.286070 (E_RNA) where: Base-Base interactions energy: -112.514 where: short stacking energy: -52.636 Base-Backbone interact. energy: 3.816 local terms energy: -59.588403 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -9.186 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -292.254822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.254822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.629692 (E_RNA) where: Base-Base interactions energy: -199.352 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.420 local terms energy: -97.857813 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 5.375 (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: 7 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -277.995685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.995685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.226312 (E_RNA) where: Base-Base interactions energy: -188.760 where: short stacking energy: -85.303 Base-Backbone interact. energy: -1.018 local terms energy: -93.448149 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -279.371685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.371685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.299386 (E_RNA) where: Base-Base interactions energy: -197.384 where: short stacking energy: -90.564 Base-Backbone interact. energy: -0.543 local terms energy: -86.372163 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 4.928 (S_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: 225 Temperature: 1.092857 Total energy: -267.874253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.874253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.540252 (E_RNA) where: Base-Base interactions energy: -191.290 where: short stacking energy: -78.005 Base-Backbone interact. energy: -1.036 local terms energy: -80.214464 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -23.380 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: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -220.151117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.151117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.809861 (E_RNA) where: Base-Base interactions energy: -151.127 where: short stacking energy: -66.279 Base-Backbone interact. energy: -0.166 local terms energy: -72.517013 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -11.422 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -197.637103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.637103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.399932 (E_RNA) where: Base-Base interactions energy: -134.417 where: short stacking energy: -61.869 Base-Backbone interact. energy: -1.954 local terms energy: -65.029101 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -186.989433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.989433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.378621 (E_RNA) where: Base-Base interactions energy: -120.757 where: short stacking energy: -52.460 Base-Backbone interact. energy: 0.781 local terms energy: -69.402177 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 2.389 (S_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: 225 Temperature: 1.350000 Total energy: -164.697954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.697954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.593318 (E_RNA) where: Base-Base interactions energy: -105.629 where: short stacking energy: -41.779 Base-Backbone interact. energy: -0.616 local terms energy: -63.348664 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -293.281876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.281876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.721191 (E_RNA) where: Base-Base interactions energy: -200.443 where: short stacking energy: -85.916 Base-Backbone interact. energy: -0.790 local terms energy: -98.488001 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 6.439 (S_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: 226 Temperature: 0.964286 Total energy: -280.239293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.239293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.575338 (E_RNA) where: Base-Base interactions energy: -192.071 where: short stacking energy: -87.935 Base-Backbone interact. energy: 0.940 local terms energy: -93.445016 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -277.026669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.026669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.028689 (E_RNA) where: Base-Base interactions energy: -197.117 where: short stacking energy: -84.343 Base-Backbone interact. energy: -0.566 local terms energy: -84.346283 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -263.602943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.602943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.037964 (E_RNA) where: Base-Base interactions energy: -177.046 where: short stacking energy: -73.907 Base-Backbone interact. energy: -0.480 local terms energy: -91.512020 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 5.435 (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: 1 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -222.821756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.821756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.894954 (E_RNA) where: Base-Base interactions energy: -148.724 where: short stacking energy: -66.899 Base-Backbone interact. energy: -0.528 local terms energy: -76.643136 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -13.397 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -193.948748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.948748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.379152 (E_RNA) where: Base-Base interactions energy: -130.427 where: short stacking energy: -59.201 Base-Backbone interact. energy: -0.500 local terms energy: -69.452449 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -177.551989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.551989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.528968 (E_RNA) where: Base-Base interactions energy: -112.447 where: short stacking energy: -50.999 Base-Backbone interact. energy: -0.285 local terms energy: -71.796954 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 6.977 (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: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -153.317666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.317666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.974704 (E_RNA) where: Base-Base interactions energy: -97.230 where: short stacking energy: -38.739 Base-Backbone interact. energy: -0.476 local terms energy: -61.268439 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 5.657 (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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -292.579416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.579416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.673694 (E_RNA) where: Base-Base interactions energy: -199.779 where: short stacking energy: -90.818 Base-Backbone interact. energy: -0.997 local terms energy: -96.897716 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -290.301193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.301193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.764660 (E_RNA) where: Base-Base interactions energy: -193.156 where: short stacking energy: -86.430 Base-Backbone interact. energy: -0.992 local terms energy: -101.617112 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -28.066 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: 7 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -268.568763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.568763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.499716 (E_RNA) where: Base-Base interactions energy: -177.057 where: short stacking energy: -78.038 Base-Backbone interact. energy: -0.715 local terms energy: -95.728377 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -279.500670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.500670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.239385 (E_RNA) where: Base-Base interactions energy: -186.035 where: short stacking energy: -83.050 Base-Backbone interact. energy: -1.082 local terms energy: -98.121930 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 5.739 (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: 1 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -215.594715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.594715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.673103 (E_RNA) where: Base-Base interactions energy: -151.766 where: short stacking energy: -65.893 Base-Backbone interact. energy: 0.848 local terms energy: -69.755420 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -9.103 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -196.243204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.243204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.440777 (E_RNA) where: Base-Base interactions energy: -130.842 where: short stacking energy: -57.531 Base-Backbone interact. energy: 0.401 local terms energy: -71.999867 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -190.785632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.785632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.569949 (E_RNA) where: Base-Base interactions energy: -127.186 where: short stacking energy: -68.694 Base-Backbone interact. energy: 2.133 local terms energy: -73.516725 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -166.262898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.262898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.761101 (E_RNA) where: Base-Base interactions energy: -101.341 where: short stacking energy: -39.764 Base-Backbone interact. energy: -0.036 local terms energy: -74.383992 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 9.498 (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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -288.356985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.356985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.285090 (E_RNA) where: Base-Base interactions energy: -192.586 where: short stacking energy: -83.314 Base-Backbone interact. energy: -1.550 local terms energy: -100.149393 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -282.218196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.218196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.304365 (E_RNA) where: Base-Base interactions energy: -190.178 where: short stacking energy: -80.279 Base-Backbone interact. energy: -0.634 local terms energy: -97.492625 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -277.981189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.981189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.387528 (E_RNA) where: Base-Base interactions energy: -193.225 where: short stacking energy: -77.297 Base-Backbone interact. energy: 0.585 local terms energy: -92.747398 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 7.406 (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: 4 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -257.302434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.302434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.357090 (E_RNA) where: Base-Base interactions energy: -166.658 where: short stacking energy: -76.095 Base-Backbone interact. energy: -1.370 local terms energy: -93.329555 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -202.431166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.431166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.207683 (E_RNA) where: Base-Base interactions energy: -142.891 where: short stacking energy: -62.326 Base-Backbone interact. energy: 0.419 local terms energy: -67.735287 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -211.002957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.002957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.182763 (E_RNA) where: Base-Base interactions energy: -134.979 where: short stacking energy: -60.670 Base-Backbone interact. energy: -1.119 local terms energy: -79.084955 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -204.534811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.534811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.412584 (E_RNA) where: Base-Base interactions energy: -147.163 where: short stacking energy: -59.722 Base-Backbone interact. energy: -0.492 local terms energy: -62.757805 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -2.884 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -185.549974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.549974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.677076 (E_RNA) where: Base-Base interactions energy: -113.076 where: short stacking energy: -53.800 Base-Backbone interact. energy: -0.175 local terms energy: -78.425986 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -293.083383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.083383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.237441 (E_RNA) where: Base-Base interactions energy: -195.281 where: short stacking energy: -83.103 Base-Backbone interact. energy: -0.821 local terms energy: -101.135415 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -286.518210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.518210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.944942 (E_RNA) where: Base-Base interactions energy: -193.284 where: short stacking energy: -74.433 Base-Backbone interact. energy: -0.930 local terms energy: -98.731102 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -267.326602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.326602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.566004 (E_RNA) where: Base-Base interactions energy: -180.560 where: short stacking energy: -77.188 Base-Backbone interact. energy: 0.572 local terms energy: -91.577817 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 4.239 (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: 4 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -254.835651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.835651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.632893 (E_RNA) where: Base-Base interactions energy: -170.825 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.337 local terms energy: -89.470832 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 5.797 (S_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: 229 Temperature: 1.157143 Total energy: -199.499443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.499443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.076162 (E_RNA) where: Base-Base interactions energy: -141.259 where: short stacking energy: -56.834 Base-Backbone interact. energy: -0.478 local terms energy: -65.338547 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 7.577 (S_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: 229 Temperature: 1.221429 Total energy: -226.216185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.216185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.382594 (E_RNA) where: Base-Base interactions energy: -153.684 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.243 local terms energy: -76.455968 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -190.286385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.286385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.411951 (E_RNA) where: Base-Base interactions energy: -120.104 where: short stacking energy: -57.832 Base-Backbone interact. energy: -0.856 local terms energy: -73.451235 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -203.532956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.532956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.869207 (E_RNA) where: Base-Base interactions energy: -130.745 where: short stacking energy: -57.628 Base-Backbone interact. energy: 0.089 local terms energy: -77.213135 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -293.872090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.872090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.526338 (E_RNA) where: Base-Base interactions energy: -195.630 where: short stacking energy: -92.335 Base-Backbone interact. energy: -0.822 local terms energy: -101.074512 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -283.505781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.505781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.626619 (E_RNA) where: Base-Base interactions energy: -187.686 where: short stacking energy: -85.781 Base-Backbone interact. energy: -1.286 local terms energy: -98.654984 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -28.629 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -270.810596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.810596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.014083 (E_RNA) where: Base-Base interactions energy: -181.331 where: short stacking energy: -81.508 Base-Backbone interact. energy: -0.442 local terms energy: -95.241778 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 6.203 (S_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: 230 Temperature: 1.092857 Total energy: -268.549278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.549278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.800572 (E_RNA) where: Base-Base interactions energy: -184.987 where: short stacking energy: -77.350 Base-Backbone interact. energy: -0.609 local terms energy: -87.203649 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -240.515890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.515890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.605205 (E_RNA) where: Base-Base interactions energy: -169.790 where: short stacking energy: -75.866 Base-Backbone interact. energy: -1.012 local terms energy: -74.803204 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -186.449627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.449627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.246197 (E_RNA) where: Base-Base interactions energy: -123.499 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.423 local terms energy: -71.324452 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -188.212417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.212417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.824377 (E_RNA) where: Base-Base interactions energy: -125.285 where: short stacking energy: -50.986 Base-Backbone interact. energy: -0.630 local terms energy: -66.910291 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 4.612 (S_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: 230 Temperature: 1.350000 Total energy: -184.522550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.522550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.068934 (E_RNA) where: Base-Base interactions energy: -119.423 where: short stacking energy: -46.496 Base-Backbone interact. energy: -0.874 local terms energy: -68.771820 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -295.516721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.516721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.295789 (E_RNA) where: Base-Base interactions energy: -193.382 where: short stacking energy: -82.928 Base-Backbone interact. energy: -1.488 local terms energy: -105.425372 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -284.922587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.922587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.386870 (E_RNA) where: Base-Base interactions energy: -191.767 where: short stacking energy: -83.655 Base-Backbone interact. energy: -1.325 local terms energy: -98.294902 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -269.876084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.876084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.715682 (E_RNA) where: Base-Base interactions energy: -182.887 where: short stacking energy: -88.128 Base-Backbone interact. energy: -1.556 local terms energy: -89.272742 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -266.315939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.315939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.632425 (E_RNA) where: Base-Base interactions energy: -180.824 where: short stacking energy: -81.547 Base-Backbone interact. energy: -0.838 local terms energy: -89.970492 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -242.952617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.952617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.571642 (E_RNA) where: Base-Base interactions energy: -163.328 where: short stacking energy: -77.470 Base-Backbone interact. energy: -0.576 local terms energy: -84.667838 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -216.101201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.101201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.797604 (E_RNA) where: Base-Base interactions energy: -152.608 where: short stacking energy: -64.993 Base-Backbone interact. energy: -0.295 local terms energy: -69.894270 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -179.974448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.974448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.400951 (E_RNA) where: Base-Base interactions energy: -115.326 where: short stacking energy: -47.477 Base-Backbone interact. energy: -0.791 local terms energy: -68.284171 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 4.427 (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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -165.190062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.190062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.657488 (E_RNA) where: Base-Base interactions energy: -106.911 where: short stacking energy: -48.234 Base-Backbone interact. energy: -0.412 local terms energy: -70.334393 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -293.628505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.628505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.538726 (E_RNA) where: Base-Base interactions energy: -189.753 where: short stacking energy: -94.331 Base-Backbone interact. energy: -1.111 local terms energy: -108.674137 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -287.033414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.033414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.992213 (E_RNA) where: Base-Base interactions energy: -200.400 where: short stacking energy: -89.267 Base-Backbone interact. energy: -0.744 local terms energy: -90.847432 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 4.959 (S_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: 232 Temperature: 1.028571 Total energy: -274.585383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.585383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.597717 (E_RNA) where: Base-Base interactions energy: -180.400 where: short stacking energy: -81.568 Base-Backbone interact. energy: 0.158 local terms energy: -98.356312 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -265.763698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.763698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.810238 (E_RNA) where: Base-Base interactions energy: -186.292 where: short stacking energy: -77.283 Base-Backbone interact. energy: -0.483 local terms energy: -84.034480 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -241.724345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.724345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.157490 (E_RNA) where: Base-Base interactions energy: -150.959 where: short stacking energy: -75.128 Base-Backbone interact. energy: -0.608 local terms energy: -94.590468 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 4.433 (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: 6 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -217.195926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.195926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.079446 (E_RNA) where: Base-Base interactions energy: -157.417 where: short stacking energy: -72.719 Base-Backbone interact. energy: -0.928 local terms energy: -63.734768 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 4.884 (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: 3 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -198.283855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.283855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.233015 (E_RNA) where: Base-Base interactions energy: -127.727 where: short stacking energy: -53.041 Base-Backbone interact. energy: -1.768 local terms energy: -72.737797 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 3.949 (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: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -150.655200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.655200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.553572 (E_RNA) where: Base-Base interactions energy: -89.392 where: short stacking energy: -47.132 Base-Backbone interact. energy: 0.673 local terms energy: -69.834838 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -299.773113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.773113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.444561 (E_RNA) where: Base-Base interactions energy: -201.929 where: short stacking energy: -99.452 Base-Backbone interact. energy: -1.346 local terms energy: -103.169618 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 6.671 (S_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: 233 Temperature: 0.964286 Total energy: -275.407090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.407090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.974505 (E_RNA) where: Base-Base interactions energy: -195.833 where: short stacking energy: -81.687 Base-Backbone interact. energy: -0.593 local terms energy: -82.549438 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -273.844922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.844922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.296169 (E_RNA) where: Base-Base interactions energy: -177.995 where: short stacking energy: -74.019 Base-Backbone interact. energy: -0.941 local terms energy: -101.360301 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -273.964899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.964899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.484084 (E_RNA) where: Base-Base interactions energy: -187.740 where: short stacking energy: -82.341 Base-Backbone interact. energy: -2.271 local terms energy: -87.472616 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -240.259230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.259230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.515830 (E_RNA) where: Base-Base interactions energy: -168.769 where: short stacking energy: -75.868 Base-Backbone interact. energy: -1.197 local terms energy: -73.550104 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -220.312036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.312036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.115528 (E_RNA) where: Base-Base interactions energy: -141.381 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.296 local terms energy: -81.438076 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -219.958359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.958359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.744283 (E_RNA) where: Base-Base interactions energy: -160.583 where: short stacking energy: -72.450 Base-Backbone interact. energy: -0.411 local terms energy: -63.750506 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -157.212321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.212321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.485960 (E_RNA) where: Base-Base interactions energy: -103.447 where: short stacking energy: -48.561 Base-Backbone interact. energy: 0.670 local terms energy: -64.709287 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -9.028 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -295.866896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.866896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.132583 (E_RNA) where: Base-Base interactions energy: -202.420 where: short stacking energy: -92.513 Base-Backbone interact. energy: -0.244 local terms energy: -101.468177 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -296.514076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.514076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.639348 (E_RNA) where: Base-Base interactions energy: -199.216 where: short stacking energy: -88.597 Base-Backbone interact. energy: -1.085 local terms energy: -102.338022 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -280.398282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.398282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.516795 (E_RNA) where: Base-Base interactions energy: -200.449 where: short stacking energy: -77.462 Base-Backbone interact. energy: -1.357 local terms energy: -81.711004 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -281.352992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.352992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.797561 (E_RNA) where: Base-Base interactions energy: -193.983 where: short stacking energy: -91.689 Base-Backbone interact. energy: -1.174 local terms energy: -91.641104 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -233.650938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.650938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.386828 (E_RNA) where: Base-Base interactions energy: -160.378 where: short stacking energy: -65.750 Base-Backbone interact. energy: -0.436 local terms energy: -76.573184 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 3.736 (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: 3 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -213.120278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.120278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.957901 (E_RNA) where: Base-Base interactions energy: -139.915 where: short stacking energy: -58.072 Base-Backbone interact. energy: -0.205 local terms energy: -77.838196 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -176.787960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.787960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.232077 (E_RNA) where: Base-Base interactions energy: -120.849 where: short stacking energy: -50.848 Base-Backbone interact. energy: -1.145 local terms energy: -60.238141 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -190.708470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.708470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.550126 (E_RNA) where: Base-Base interactions energy: -143.828 where: short stacking energy: -63.132 Base-Backbone interact. energy: -0.168 local terms energy: -51.554736 where: bonds (distance) C4'-P energy: -8.303 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: 0.706 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -289.456053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.456053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.979098 (E_RNA) where: Base-Base interactions energy: -194.871 where: short stacking energy: -83.869 Base-Backbone interact. energy: -1.178 local terms energy: -98.930371 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 5.523 (S_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: 235 Temperature: 0.964286 Total energy: -295.247672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.247672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.799221 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -97.763 Base-Backbone interact. energy: -0.818 local terms energy: -95.491296 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -283.527841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.527841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.298934 (E_RNA) where: Base-Base interactions energy: -194.631 where: short stacking energy: -91.645 Base-Backbone interact. energy: 0.835 local terms energy: -93.503205 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -276.069549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.069549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.814121 (E_RNA) where: Base-Base interactions energy: -183.555 where: short stacking energy: -85.939 Base-Backbone interact. energy: -0.050 local terms energy: -99.209461 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -239.202354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.202354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.319387 (E_RNA) where: Base-Base interactions energy: -171.077 where: short stacking energy: -67.662 Base-Backbone interact. energy: -0.336 local terms energy: -71.905509 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -215.698472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.698472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.496077 (E_RNA) where: Base-Base interactions energy: -136.935 where: short stacking energy: -59.358 Base-Backbone interact. energy: -0.033 local terms energy: -81.528422 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -18.218 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: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -180.357498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.357498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.248987 (E_RNA) where: Base-Base interactions energy: -122.283 where: short stacking energy: -47.394 Base-Backbone interact. energy: -0.858 local terms energy: -64.108748 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 6.891 (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: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -188.565457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.565457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.965595 (E_RNA) where: Base-Base interactions energy: -126.562 where: short stacking energy: -52.403 Base-Backbone interact. energy: -0.314 local terms energy: -66.089989 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -288.410745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.410745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.745127 (E_RNA) where: Base-Base interactions energy: -199.252 where: short stacking energy: -93.502 Base-Backbone interact. energy: -1.090 local terms energy: -92.403652 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 4.334 (S_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: 236 Temperature: 0.964286 Total energy: -288.005841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.005841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.123475 (E_RNA) where: Base-Base interactions energy: -194.539 where: short stacking energy: -89.028 Base-Backbone interact. energy: -1.805 local terms energy: -96.779024 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -279.496459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.496459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.037179 (E_RNA) where: Base-Base interactions energy: -194.710 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.154 local terms energy: -89.173822 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 4.541 (S_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: 236 Temperature: 1.092857 Total energy: -269.250769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.250769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.964960 (E_RNA) where: Base-Base interactions energy: -185.724 where: short stacking energy: -76.576 Base-Backbone interact. energy: -0.719 local terms energy: -89.521815 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 6.714 (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: 3 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -213.092352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.092352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.576424 (E_RNA) where: Base-Base interactions energy: -141.540 where: short stacking energy: -63.577 Base-Backbone interact. energy: 0.548 local terms energy: -76.584099 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -223.416574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.416574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.594409 (E_RNA) where: Base-Base interactions energy: -151.149 where: short stacking energy: -69.263 Base-Backbone interact. energy: 0.341 local terms energy: -76.786860 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -157.543491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.543491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.030831 (E_RNA) where: Base-Base interactions energy: -90.398 where: short stacking energy: -46.439 Base-Backbone interact. energy: -0.929 local terms energy: -76.704063 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -170.556775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.556775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.376574 (E_RNA) where: Base-Base interactions energy: -116.385 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.791 local terms energy: -59.200624 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -10.998 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 5.820 (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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -290.779472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.779472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.025107 (E_RNA) where: Base-Base interactions energy: -198.378 where: short stacking energy: -95.070 Base-Backbone interact. energy: -1.033 local terms energy: -96.613240 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 5.246 (S_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: 237 Temperature: 0.964286 Total energy: -290.977304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.977304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.681360 (E_RNA) where: Base-Base interactions energy: -200.092 where: short stacking energy: -97.921 Base-Backbone interact. energy: -0.844 local terms energy: -96.744623 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -266.116657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.116657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.898280 (E_RNA) where: Base-Base interactions energy: -181.276 where: short stacking energy: -76.483 Base-Backbone interact. energy: 1.275 local terms energy: -90.897923 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 4.782 (S_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: 237 Temperature: 1.092857 Total energy: -262.569820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.569820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.308893 (E_RNA) where: Base-Base interactions energy: -175.751 where: short stacking energy: -83.701 Base-Backbone interact. energy: -1.237 local terms energy: -90.321646 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 4.739 (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: 3 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -213.565780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.565780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.723350 (E_RNA) where: Base-Base interactions energy: -130.685 where: short stacking energy: -60.264 Base-Backbone interact. energy: -0.185 local terms energy: -86.852395 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -210.468712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.468712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.258811 (E_RNA) where: Base-Base interactions energy: -146.926 where: short stacking energy: -67.181 Base-Backbone interact. energy: 3.113 local terms energy: -73.446040 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 6.790 (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: 6 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -174.163166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.163166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.681596 (E_RNA) where: Base-Base interactions energy: -110.968 where: short stacking energy: -51.116 Base-Backbone interact. energy: -0.540 local terms energy: -69.173863 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: 6.518 (S_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: 1.350000 Total energy: -168.164660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.164660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.249168 (E_RNA) where: Base-Base interactions energy: -116.056 where: short stacking energy: -55.250 Base-Backbone interact. energy: 1.243 local terms energy: -62.436898 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 9.085 (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: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -295.065604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.065604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.740486 (E_RNA) where: Base-Base interactions energy: -203.906 where: short stacking energy: -84.927 Base-Backbone interact. energy: 1.508 local terms energy: -96.342884 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 3.675 (S_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: 238 Temperature: 0.964286 Total energy: -268.666576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.666576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.948880 (E_RNA) where: Base-Base interactions energy: -179.549 where: short stacking energy: -80.704 Base-Backbone interact. energy: -0.834 local terms energy: -94.565957 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 6.282 (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: 2 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -271.813530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.813530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.975372 (E_RNA) where: Base-Base interactions energy: -184.564 where: short stacking energy: -86.479 Base-Backbone interact. energy: -0.586 local terms energy: -90.825659 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 4.162 (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: 5 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -272.601824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.601824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.250713 (E_RNA) where: Base-Base interactions energy: -187.049 where: short stacking energy: -83.352 Base-Backbone interact. energy: -1.207 local terms energy: -87.995248 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 3.649 (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: 3 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -216.264238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.264238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.628242 (E_RNA) where: Base-Base interactions energy: -143.115 where: short stacking energy: -63.479 Base-Backbone interact. energy: -0.232 local terms energy: -76.281764 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 3.364 (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: 8 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -214.723183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.723183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.703284 (E_RNA) where: Base-Base interactions energy: -152.535 where: short stacking energy: -61.142 Base-Backbone interact. energy: 0.208 local terms energy: -70.376215 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -204.063682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.063682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.800194 (E_RNA) where: Base-Base interactions energy: -137.980 where: short stacking energy: -55.871 Base-Backbone interact. energy: -0.336 local terms energy: -72.483868 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -170.178938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.178938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.139682 (E_RNA) where: Base-Base interactions energy: -120.831 where: short stacking energy: -53.880 Base-Backbone interact. energy: -0.441 local terms energy: -51.867296 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -8.011 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -286.819598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.819598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.957363 (E_RNA) where: Base-Base interactions energy: -200.356 where: short stacking energy: -98.609 Base-Backbone interact. energy: -0.952 local terms energy: -90.649608 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -278.780614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.780614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.666934 (E_RNA) where: Base-Base interactions energy: -198.413 where: short stacking energy: -80.936 Base-Backbone interact. energy: -0.452 local terms energy: -84.801603 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -275.590081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.590081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.182462 (E_RNA) where: Base-Base interactions energy: -173.005 where: short stacking energy: -88.617 Base-Backbone interact. energy: -1.235 local terms energy: -104.942186 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 3.592 (S_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: 239 Temperature: 1.092857 Total energy: -255.236248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.236248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.815407 (E_RNA) where: Base-Base interactions energy: -182.342 where: short stacking energy: -72.620 Base-Backbone interact. energy: -0.384 local terms energy: -76.089589 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -20.743 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -220.612385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.612385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.808009 (E_RNA) where: Base-Base interactions energy: -145.293 where: short stacking energy: -69.350 Base-Backbone interact. energy: -0.192 local terms energy: -78.322539 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -231.158510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.158510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.581864 (E_RNA) where: Base-Base interactions energy: -164.354 where: short stacking energy: -66.676 Base-Backbone interact. energy: -0.186 local terms energy: -74.041572 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -208.876028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.876028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.844996 (E_RNA) where: Base-Base interactions energy: -150.181 where: short stacking energy: -60.055 Base-Backbone interact. energy: -0.760 local terms energy: -63.903449 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -8.810 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: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -179.609348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.609348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.367460 (E_RNA) where: Base-Base interactions energy: -122.782 where: short stacking energy: -48.139 Base-Backbone interact. energy: 0.832 local terms energy: -66.417591 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -9.792 Dist. restrs. and SS energy: 8.758 (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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -293.666554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.666554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.282615 (E_RNA) where: Base-Base interactions energy: -203.174 where: short stacking energy: -91.441 Base-Backbone interact. energy: -0.264 local terms energy: -96.844399 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 6.616 (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: 7 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -284.909273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.909273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.047489 (E_RNA) where: Base-Base interactions energy: -187.796 where: short stacking energy: -81.967 Base-Backbone interact. energy: -1.639 local terms energy: -99.612319 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 4.138 (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: 2 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -281.785176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.785176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.432566 (E_RNA) where: Base-Base interactions energy: -194.087 where: short stacking energy: -89.927 Base-Backbone interact. energy: -0.655 local terms energy: -89.690578 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 2.647 (S_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: 240 Temperature: 1.092857 Total energy: -266.557547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.557547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.942148 (E_RNA) where: Base-Base interactions energy: -183.727 where: short stacking energy: -71.679 Base-Backbone interact. energy: -0.584 local terms energy: -85.630392 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -240.593220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.593220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.349056 (E_RNA) where: Base-Base interactions energy: -171.149 where: short stacking energy: -80.853 Base-Backbone interact. energy: -1.148 local terms energy: -75.052077 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 6.756 (S_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: 240 Temperature: 1.221429 Total energy: -217.824151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.824151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.849270 (E_RNA) where: Base-Base interactions energy: -131.809 where: short stacking energy: -66.337 Base-Backbone interact. energy: -0.122 local terms energy: -88.918054 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -210.300586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.300586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.578680 (E_RNA) where: Base-Base interactions energy: -151.394 where: short stacking energy: -60.799 Base-Backbone interact. energy: -0.107 local terms energy: -64.077871 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -205.074697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.074697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.809427 (E_RNA) where: Base-Base interactions energy: -140.573 where: short stacking energy: -56.245 Base-Backbone interact. energy: -1.332 local terms energy: -66.904131 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -296.022519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.022519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.432204 (E_RNA) where: Base-Base interactions energy: -206.440 where: short stacking energy: -90.023 Base-Backbone interact. energy: 0.352 local terms energy: -94.344158 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -289.151908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.151908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.464875 (E_RNA) where: Base-Base interactions energy: -199.668 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.367 local terms energy: -92.429415 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -25.207 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: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -275.898893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.898893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.992435 (E_RNA) where: Base-Base interactions energy: -178.322 where: short stacking energy: -73.006 Base-Backbone interact. energy: 0.338 local terms energy: -102.008728 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -270.293803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.293803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.700639 (E_RNA) where: Base-Base interactions energy: -186.259 where: short stacking energy: -82.860 Base-Backbone interact. energy: -1.250 local terms energy: -86.192600 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -231.575647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.575647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.433951 (E_RNA) where: Base-Base interactions energy: -154.577 where: short stacking energy: -63.905 Base-Backbone interact. energy: -0.705 local terms energy: -82.151845 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -199.225380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.225380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.161128 (E_RNA) where: Base-Base interactions energy: -134.695 where: short stacking energy: -53.918 Base-Backbone interact. energy: -0.671 local terms energy: -70.794868 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -210.653911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.653911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.848123 (E_RNA) where: Base-Base interactions energy: -140.440 where: short stacking energy: -63.908 Base-Backbone interact. energy: 1.424 local terms energy: -75.832104 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -216.418001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.418001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.990543 (E_RNA) where: Base-Base interactions energy: -148.692 where: short stacking energy: -67.041 Base-Backbone interact. energy: -1.208 local terms energy: -71.090783 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -274.783144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.783144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.840027 (E_RNA) where: Base-Base interactions energy: -184.821 where: short stacking energy: -82.447 Base-Backbone interact. energy: -1.008 local terms energy: -92.011464 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -276.133394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.133394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.022585 (E_RNA) where: Base-Base interactions energy: -192.725 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.864 local terms energy: -87.434152 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -273.230430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.230430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.536895 (E_RNA) where: Base-Base interactions energy: -182.874 where: short stacking energy: -82.790 Base-Backbone interact. energy: -0.846 local terms energy: -92.816063 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 3.306 (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: 242 Temperature: 1.092857 Total energy: -244.079046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.079046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.124853 (E_RNA) where: Base-Base interactions energy: -172.999 where: short stacking energy: -67.114 Base-Backbone interact. energy: -1.174 local terms energy: -76.952138 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -205.610096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.610096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.378431 (E_RNA) where: Base-Base interactions energy: -141.755 where: short stacking energy: -59.614 Base-Backbone interact. energy: -0.883 local terms energy: -68.740437 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -12.359 Dist. restrs. and SS energy: 5.768 (S_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: 242 Temperature: 1.221429 Total energy: -232.779737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.779737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.372870 (E_RNA) where: Base-Base interactions energy: -155.850 where: short stacking energy: -73.274 Base-Backbone interact. energy: 0.596 local terms energy: -86.119109 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -233.026851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.026851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.160975 (E_RNA) where: Base-Base interactions energy: -153.740 where: short stacking energy: -68.575 Base-Backbone interact. energy: -0.550 local terms energy: -81.871072 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -189.896046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.896046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.723811 (E_RNA) where: Base-Base interactions energy: -123.306 where: short stacking energy: -58.233 Base-Backbone interact. energy: -0.156 local terms energy: -70.261440 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 3.828 (S_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: 243 Temperature: 0.900000 Total energy: -290.523635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.523635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.122798 (E_RNA) where: Base-Base interactions energy: -197.694 where: short stacking energy: -90.867 Base-Backbone interact. energy: 0.981 local terms energy: -97.410204 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 3.599 (S_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: 0.964286 Total energy: -287.519302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.519302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.365900 (E_RNA) where: Base-Base interactions energy: -192.097 where: short stacking energy: -91.237 Base-Backbone interact. energy: -0.522 local terms energy: -99.747690 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -294.236753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.236753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.124910 (E_RNA) where: Base-Base interactions energy: -196.971 where: short stacking energy: -88.759 Base-Backbone interact. energy: -2.596 local terms energy: -97.557495 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 2.888 (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: 6 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -220.053740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.053740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.827562 (E_RNA) where: Base-Base interactions energy: -158.118 where: short stacking energy: -66.482 Base-Backbone interact. energy: -0.760 local terms energy: -69.949487 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -244.589816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.589816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.014785 (E_RNA) where: Base-Base interactions energy: -165.344 where: short stacking energy: -78.339 Base-Backbone interact. energy: 0.380 local terms energy: -87.051142 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 7.425 (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: 1 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -228.198498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.198498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.351258 (E_RNA) where: Base-Base interactions energy: -151.280 where: short stacking energy: -65.343 Base-Backbone interact. energy: -0.276 local terms energy: -82.795210 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 6.153 (S_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: 243 Temperature: 1.285714 Total energy: -235.802738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.802738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.106143 (E_RNA) where: Base-Base interactions energy: -156.863 where: short stacking energy: -72.667 Base-Backbone interact. energy: 0.296 local terms energy: -84.538848 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -162.168874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.168874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.867158 (E_RNA) where: Base-Base interactions energy: -113.585 where: short stacking energy: -50.380 Base-Backbone interact. energy: 0.289 local terms energy: -57.571692 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: 8.698 (S_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: 244 Temperature: 0.900000 Total energy: -295.065467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.065467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.970621 (E_RNA) where: Base-Base interactions energy: -201.586 where: short stacking energy: -89.781 Base-Backbone interact. energy: -0.363 local terms energy: -97.021749 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 3.905 (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: 4 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -268.051182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.051182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.369998 (E_RNA) where: Base-Base interactions energy: -186.949 where: short stacking energy: -83.201 Base-Backbone interact. energy: 0.864 local terms energy: -87.284457 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -24.213 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: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -273.919073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.919073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.899729 (E_RNA) where: Base-Base interactions energy: -184.435 where: short stacking energy: -74.768 Base-Backbone interact. energy: -0.500 local terms energy: -92.964903 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 3.981 (S_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: 244 Temperature: 1.092857 Total energy: -240.371447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.371447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.986498 (E_RNA) where: Base-Base interactions energy: -165.616 where: short stacking energy: -65.788 Base-Backbone interact. energy: -0.745 local terms energy: -80.625678 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 6.615 (S_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: 244 Temperature: 1.157143 Total energy: -255.683571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.683571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.913578 (E_RNA) where: Base-Base interactions energy: -168.520 where: short stacking energy: -70.493 Base-Backbone interact. energy: -0.401 local terms energy: -92.992290 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -244.113891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.113891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.819377 (E_RNA) where: Base-Base interactions energy: -164.350 where: short stacking energy: -70.299 Base-Backbone interact. energy: -1.121 local terms energy: -84.347870 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 5.705 (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: 8 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -211.666289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.666289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.437512 (E_RNA) where: Base-Base interactions energy: -158.162 where: short stacking energy: -74.296 Base-Backbone interact. energy: -0.256 local terms energy: -57.020147 where: bonds (distance) C4'-P energy: -4.922 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 3.771 (S_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: 1.350000 Total energy: -166.436919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.436919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.108695 (E_RNA) where: Base-Base interactions energy: -107.193 where: short stacking energy: -41.728 Base-Backbone interact. energy: -0.339 local terms energy: -65.576641 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: 0.471 Dist. restrs. and SS energy: 6.672 (S_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: 245 Temperature: 0.900000 Total energy: -292.212153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.212153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.391130 (E_RNA) where: Base-Base interactions energy: -206.784 where: short stacking energy: -96.089 Base-Backbone interact. energy: -0.566 local terms energy: -91.041239 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 6.179 (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: 5 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -268.695041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.695041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.837647 (E_RNA) where: Base-Base interactions energy: -175.937 where: short stacking energy: -80.763 Base-Backbone interact. energy: -0.707 local terms energy: -97.193868 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 5.143 (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: 4 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -267.879484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.879484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.450827 (E_RNA) where: Base-Base interactions energy: -184.054 where: short stacking energy: -75.271 Base-Backbone interact. energy: -0.286 local terms energy: -90.111608 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -263.226167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.226167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.079151 (E_RNA) where: Base-Base interactions energy: -177.858 where: short stacking energy: -89.923 Base-Backbone interact. energy: -0.316 local terms energy: -91.904462 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 6.853 (S_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: 245 Temperature: 1.157143 Total energy: -253.949090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.949090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.504932 (E_RNA) where: Base-Base interactions energy: -167.778 where: short stacking energy: -68.022 Base-Backbone interact. energy: -0.065 local terms energy: -90.662178 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 4.556 (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: 7 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -247.256679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.256679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.567554 (E_RNA) where: Base-Base interactions energy: -162.076 where: short stacking energy: -74.939 Base-Backbone interact. energy: -0.922 local terms energy: -88.568938 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -217.633548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.633548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.737036 (E_RNA) where: Base-Base interactions energy: -147.569 where: short stacking energy: -64.158 Base-Backbone interact. energy: -1.153 local terms energy: -73.015006 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -18.081 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -155.732299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.732299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.964905 (E_RNA) where: Base-Base interactions energy: -101.790 where: short stacking energy: -38.457 Base-Backbone interact. energy: -0.258 local terms energy: -63.917278 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 10.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -275.674005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.674005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.570126 (E_RNA) where: Base-Base interactions energy: -180.596 where: short stacking energy: -82.115 Base-Backbone interact. energy: -0.081 local terms energy: -97.893328 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -24.538 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: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -282.399256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.399256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.649985 (E_RNA) where: Base-Base interactions energy: -196.491 where: short stacking energy: -96.188 Base-Backbone interact. energy: -0.442 local terms energy: -92.717362 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 7.251 (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: 4 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -275.429076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.429076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.398429 (E_RNA) where: Base-Base interactions energy: -189.708 where: short stacking energy: -82.268 Base-Backbone interact. energy: -1.110 local terms energy: -91.579907 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -234.277648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.277648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.437858 (E_RNA) where: Base-Base interactions energy: -153.172 where: short stacking energy: -73.584 Base-Backbone interact. energy: -0.039 local terms energy: -89.227187 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 8.160 (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: 6 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -256.634512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.634512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.602449 (E_RNA) where: Base-Base interactions energy: -169.748 where: short stacking energy: -68.727 Base-Backbone interact. energy: -0.534 local terms energy: -90.320964 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -230.525052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.525052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.258576 (E_RNA) where: Base-Base interactions energy: -163.935 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.302 local terms energy: -71.021621 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -10.308 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 4.734 (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: 8 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -210.975808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.975808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.837663 (E_RNA) where: Base-Base interactions energy: -136.019 where: short stacking energy: -62.768 Base-Backbone interact. energy: -1.223 local terms energy: -79.595074 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 5.862 (S_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: 246 Temperature: 1.350000 Total energy: -152.416906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.416906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.228247 (E_RNA) where: Base-Base interactions energy: -103.061 where: short stacking energy: -40.147 Base-Backbone interact. energy: -1.118 local terms energy: -58.049711 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 9.811 (S_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: 247 Temperature: 0.900000 Total energy: -283.332816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.332816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.119901 (E_RNA) where: Base-Base interactions energy: -190.300 where: short stacking energy: -93.987 Base-Backbone interact. energy: -0.587 local terms energy: -96.232726 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 3.787 (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: 4 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -282.368785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.368785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.107256 (E_RNA) where: Base-Base interactions energy: -190.941 where: short stacking energy: -75.364 Base-Backbone interact. energy: -1.654 local terms energy: -95.511703 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 5.738 (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: 5 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -274.399407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.399407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.499224 (E_RNA) where: Base-Base interactions energy: -194.372 where: short stacking energy: -91.314 Base-Backbone interact. energy: -0.342 local terms energy: -85.785217 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -244.282904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.282904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.437990 (E_RNA) where: Base-Base interactions energy: -169.231 where: short stacking energy: -78.230 Base-Backbone interact. energy: -0.543 local terms energy: -81.663867 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -241.429570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.429570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.426883 (E_RNA) where: Base-Base interactions energy: -166.236 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.498 local terms energy: -79.693273 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 4.997 (S_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: 247 Temperature: 1.221429 Total energy: -226.647227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.647227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.727365 (E_RNA) where: Base-Base interactions energy: -157.014 where: short stacking energy: -77.994 Base-Backbone interact. energy: -0.333 local terms energy: -75.380134 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -227.142290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.142290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.015185 (E_RNA) where: Base-Base interactions energy: -153.551 where: short stacking energy: -60.135 Base-Backbone interact. energy: 1.814 local terms energy: -82.277388 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 6.873 (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: 247 Temperature: 1.350000 Total energy: -159.450017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.450017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.553635 (E_RNA) where: Base-Base interactions energy: -107.085 where: short stacking energy: -50.588 Base-Backbone interact. energy: 1.582 local terms energy: -68.051049 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: 14.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -276.403161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.403161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.750339 (E_RNA) where: Base-Base interactions energy: -183.572 where: short stacking energy: -87.928 Base-Backbone interact. energy: -0.893 local terms energy: -96.285912 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -276.436901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.436901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.614170 (E_RNA) where: Base-Base interactions energy: -184.444 where: short stacking energy: -90.913 Base-Backbone interact. energy: -0.336 local terms energy: -97.833531 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -272.924837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.924837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.031641 (E_RNA) where: Base-Base interactions energy: -181.167 where: short stacking energy: -87.390 Base-Backbone interact. energy: -0.543 local terms energy: -96.322146 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 5.107 (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: 1 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -238.959621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.959621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.073715 (E_RNA) where: Base-Base interactions energy: -162.045 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.365 local terms energy: -80.662921 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -206.964188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.964188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.346893 (E_RNA) where: Base-Base interactions energy: -139.357 where: short stacking energy: -62.415 Base-Backbone interact. energy: -0.472 local terms energy: -70.518192 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -229.202781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.202781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.822961 (E_RNA) where: Base-Base interactions energy: -154.012 where: short stacking energy: -70.290 Base-Backbone interact. energy: 0.225 local terms energy: -85.035070 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 9.620 (S_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: 248 Temperature: 1.285714 Total energy: -225.583634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.583634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.657221 (E_RNA) where: Base-Base interactions energy: -143.975 where: short stacking energy: -58.199 Base-Backbone interact. energy: -0.655 local terms energy: -85.026589 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -134.496877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.496877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.336315 (E_RNA) where: Base-Base interactions energy: -105.647 where: short stacking energy: -38.245 Base-Backbone interact. energy: -0.165 local terms energy: -49.523985 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 20.839 (S_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: 249 Temperature: 0.900000 Total energy: -296.697740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.697740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.706510 (E_RNA) where: Base-Base interactions energy: -198.831 where: short stacking energy: -93.954 Base-Backbone interact. energy: 0.140 local terms energy: -102.015337 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -282.431512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.431512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.488616 (E_RNA) where: Base-Base interactions energy: -192.876 where: short stacking energy: -84.090 Base-Backbone interact. energy: 0.969 local terms energy: -96.581212 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 6.057 (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: 249 Temperature: 1.028571 Total energy: -260.067035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.067035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.383459 (E_RNA) where: Base-Base interactions energy: -168.630 where: short stacking energy: -71.599 Base-Backbone interact. energy: -0.460 local terms energy: -97.293223 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -247.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.228157 (E_RNA) where: Base-Base interactions energy: -172.662 where: short stacking energy: -58.777 Base-Backbone interact. energy: -0.930 local terms energy: -77.636420 where: bonds (distance) C4'-P energy: -6.303 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -210.298940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.298940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.542335 (E_RNA) where: Base-Base interactions energy: -140.047 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.485 local terms energy: -73.009960 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -11.420 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -254.924920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.924920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.938676 (E_RNA) where: Base-Base interactions energy: -170.003 where: short stacking energy: -77.201 Base-Backbone interact. energy: -0.479 local terms energy: -90.457026 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -241.019745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.019745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.220293 (E_RNA) where: Base-Base interactions energy: -175.208 where: short stacking energy: -80.392 Base-Backbone interact. energy: -0.256 local terms energy: -71.756289 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 6.201 (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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -177.418774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.418774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.674552 (E_RNA) where: Base-Base interactions energy: -122.515 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.700 local terms energy: -67.460158 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 13.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -292.553606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.553606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.126783 (E_RNA) where: Base-Base interactions energy: -193.211 where: short stacking energy: -86.394 Base-Backbone interact. energy: -0.682 local terms energy: -103.234194 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 4.573 (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: 250 Temperature: 0.964286 Total energy: -293.465191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.465191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.729688 (E_RNA) where: Base-Base interactions energy: -203.103 where: short stacking energy: -82.681 Base-Backbone interact. energy: -0.935 local terms energy: -95.691893 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 6.264 (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: 1 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -256.641015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.641015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.849407 (E_RNA) where: Base-Base interactions energy: -168.171 where: short stacking energy: -78.013 Base-Backbone interact. energy: -0.306 local terms energy: -91.372276 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -23.417 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: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -265.139068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.139068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.553665 (E_RNA) where: Base-Base interactions energy: -179.216 where: short stacking energy: -83.042 Base-Backbone interact. energy: -1.174 local terms energy: -90.164107 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 5.415 (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: 7 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -250.157332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.157332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.706527 (E_RNA) where: Base-Base interactions energy: -167.418 where: short stacking energy: -77.773 Base-Backbone interact. energy: -0.505 local terms energy: -85.783238 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 3.549 (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: 8 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -211.750519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.750519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767530 (E_RNA) where: Base-Base interactions energy: -143.438 where: short stacking energy: -62.809 Base-Backbone interact. energy: 2.316 local terms energy: -77.645367 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -242.361922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.361922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.837289 (E_RNA) where: Base-Base interactions energy: -157.619 where: short stacking energy: -76.165 Base-Backbone interact. energy: -0.565 local terms energy: -90.653382 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 6.475 (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: 250 Temperature: 1.350000 Total energy: -174.869103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.869103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.880591 (E_RNA) where: Base-Base interactions energy: -114.570 where: short stacking energy: -41.572 Base-Backbone interact. energy: -0.034 local terms energy: -67.276667 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 7.011 (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: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -292.161312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.161312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.276568 (E_RNA) where: Base-Base interactions energy: -191.862 where: short stacking energy: -86.866 Base-Backbone interact. energy: -0.922 local terms energy: -103.492605 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -282.506012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.506012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.320860 (E_RNA) where: Base-Base interactions energy: -192.397 where: short stacking energy: -81.309 Base-Backbone interact. energy: -0.388 local terms energy: -94.535934 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 4.815 (S_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: 251 Temperature: 1.028571 Total energy: -250.539620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.539620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.967264 (E_RNA) where: Base-Base interactions energy: -168.335 where: short stacking energy: -75.548 Base-Backbone interact. energy: -0.210 local terms energy: -85.423059 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -260.062739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.062739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.542189 (E_RNA) where: Base-Base interactions energy: -173.660 where: short stacking energy: -76.343 Base-Backbone interact. energy: -0.562 local terms energy: -91.320873 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 5.479 (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: 4 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -265.906813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.906813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.008325 (E_RNA) where: Base-Base interactions energy: -168.416 where: short stacking energy: -74.136 Base-Backbone interact. energy: -0.302 local terms energy: -100.291140 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -244.273642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.273642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.045378 (E_RNA) where: Base-Base interactions energy: -170.788 where: short stacking energy: -74.026 Base-Backbone interact. energy: 0.361 local terms energy: -81.618263 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 7.772 (S_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: 251 Temperature: 1.285714 Total energy: -226.789632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.789632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.241734 (E_RNA) where: Base-Base interactions energy: -151.449 where: short stacking energy: -66.879 Base-Backbone interact. energy: -0.755 local terms energy: -79.037481 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -16.763 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -184.800012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.800012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.079328 (E_RNA) where: Base-Base interactions energy: -118.818 where: short stacking energy: -48.148 Base-Backbone interact. energy: 0.245 local terms energy: -70.507070 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -7.531 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -285.742211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.742211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.478269 (E_RNA) where: Base-Base interactions energy: -200.770 where: short stacking energy: -91.383 Base-Backbone interact. energy: -0.404 local terms energy: -89.303506 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -268.781930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.781930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.093141 (E_RNA) where: Base-Base interactions energy: -189.343 where: short stacking energy: -82.902 Base-Backbone interact. energy: -0.096 local terms energy: -85.653679 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 6.311 (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: 1 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -278.201396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.201396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.120471 (E_RNA) where: Base-Base interactions energy: -187.183 where: short stacking energy: -80.308 Base-Backbone interact. energy: -0.165 local terms energy: -94.772627 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -270.130140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.130140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.922699 (E_RNA) where: Base-Base interactions energy: -183.026 where: short stacking energy: -93.186 Base-Backbone interact. energy: 0.565 local terms energy: -95.462153 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 7.793 (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: 6 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -250.009677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.009677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.520223 (E_RNA) where: Base-Base interactions energy: -173.036 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.855 local terms energy: -82.629189 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 6.511 (S_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: 252 Temperature: 1.221429 Total energy: -243.758975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.758975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.833327 (E_RNA) where: Base-Base interactions energy: -161.192 where: short stacking energy: -69.689 Base-Backbone interact. energy: -0.281 local terms energy: -90.359939 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -205.413317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.413317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.383008 (E_RNA) where: Base-Base interactions energy: -136.469 where: short stacking energy: -60.306 Base-Backbone interact. energy: -0.795 local terms energy: -75.119024 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 6.970 (S_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: 252 Temperature: 1.350000 Total energy: -194.652391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.652391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.511762 (E_RNA) where: Base-Base interactions energy: -129.064 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.602 local terms energy: -71.846094 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -10.643 Dist. restrs. and SS energy: 6.859 (S_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: 253 Temperature: 0.900000 Total energy: -288.574799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.574799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.018407 (E_RNA) where: Base-Base interactions energy: -205.140 where: short stacking energy: -89.646 Base-Backbone interact. energy: 0.711 local terms energy: -89.589529 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 5.444 (S_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: 253 Temperature: 0.964286 Total energy: -268.754403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.754403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.641895 (E_RNA) where: Base-Base interactions energy: -179.172 where: short stacking energy: -78.494 Base-Backbone interact. energy: -1.212 local terms energy: -92.258670 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -266.216685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.216685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.334633 (E_RNA) where: Base-Base interactions energy: -180.377 where: short stacking energy: -77.636 Base-Backbone interact. energy: -1.529 local terms energy: -92.428313 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -266.244682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.244682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.202949 (E_RNA) where: Base-Base interactions energy: -174.400 where: short stacking energy: -82.445 Base-Backbone interact. energy: 0.220 local terms energy: -99.023598 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 6.958 (S_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: 253 Temperature: 1.157143 Total energy: -258.412165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.412165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.457797 (E_RNA) where: Base-Base interactions energy: -183.655 where: short stacking energy: -84.864 Base-Backbone interact. energy: -0.948 local terms energy: -79.854772 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -12.048 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -234.350371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.350371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.395737 (E_RNA) where: Base-Base interactions energy: -152.471 where: short stacking energy: -56.090 Base-Backbone interact. energy: -0.786 local terms energy: -87.138367 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 6.045 (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: 8 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -218.364514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.364514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.091459 (E_RNA) where: Base-Base interactions energy: -147.085 where: short stacking energy: -61.701 Base-Backbone interact. energy: -1.304 local terms energy: -75.702781 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -11.113 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -198.279344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.279344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.853091 (E_RNA) where: Base-Base interactions energy: -123.894 where: short stacking energy: -53.009 Base-Backbone interact. energy: -0.441 local terms energy: -78.517832 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -282.429941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.429941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.051349 (E_RNA) where: Base-Base interactions energy: -186.557 where: short stacking energy: -82.904 Base-Backbone interact. energy: -0.864 local terms energy: -98.630585 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 3.621 (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: 2 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -281.593767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.593767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.176515 (E_RNA) where: Base-Base interactions energy: -199.896 where: short stacking energy: -88.025 Base-Backbone interact. energy: -0.659 local terms energy: -87.621054 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 6.583 (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: 5 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -280.411265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.411265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.095527 (E_RNA) where: Base-Base interactions energy: -203.336 where: short stacking energy: -90.625 Base-Backbone interact. energy: -1.135 local terms energy: -81.624324 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 5.684 (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: 7 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -240.223669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.223669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.828110 (E_RNA) where: Base-Base interactions energy: -165.953 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.438 local terms energy: -77.436675 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 3.604 (S_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: 254 Temperature: 1.157143 Total energy: -249.931935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.931935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.955728 (E_RNA) where: Base-Base interactions energy: -166.271 where: short stacking energy: -58.487 Base-Backbone interact. energy: -0.453 local terms energy: -88.231955 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -247.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.174419 (E_RNA) where: Base-Base interactions energy: -173.035 where: short stacking energy: -80.709 Base-Backbone interact. energy: -1.283 local terms energy: -75.856517 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -175.934009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.934009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642098 (E_RNA) where: Base-Base interactions energy: -113.476 where: short stacking energy: -49.273 Base-Backbone interact. energy: -1.029 local terms energy: -68.137035 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 6.708 (S_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: 254 Temperature: 1.350000 Total energy: -209.595980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.595980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.936941 (E_RNA) where: Base-Base interactions energy: -155.443 where: short stacking energy: -52.156 Base-Backbone interact. energy: 1.373 local terms energy: -58.866115 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -287.870451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.870451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.245655 (E_RNA) where: Base-Base interactions energy: -195.498 where: short stacking energy: -93.450 Base-Backbone interact. energy: -0.417 local terms energy: -95.330092 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 3.375 (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: 5 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -269.564272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.564272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.291298 (E_RNA) where: Base-Base interactions energy: -186.491 where: short stacking energy: -81.204 Base-Backbone interact. energy: 0.756 local terms energy: -89.556457 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 5.727 (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: 2 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -266.423451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.423451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.434280 (E_RNA) where: Base-Base interactions energy: -174.396 where: short stacking energy: -89.717 Base-Backbone interact. energy: -0.453 local terms energy: -95.585922 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -24.376 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: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -250.259154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.259154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.059727 (E_RNA) where: Base-Base interactions energy: -166.471 where: short stacking energy: -75.764 Base-Backbone interact. energy: -0.168 local terms energy: -86.420344 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -23.854 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: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -230.844145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.844145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.642731 (E_RNA) where: Base-Base interactions energy: -157.201 where: short stacking energy: -61.689 Base-Backbone interact. energy: 0.711 local terms energy: -79.152469 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 4.799 (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: 6 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -243.382342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.382342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.430101 (E_RNA) where: Base-Base interactions energy: -165.306 where: short stacking energy: -76.307 Base-Backbone interact. energy: -1.006 local terms energy: -83.118469 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -196.124551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.124551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.494376 (E_RNA) where: Base-Base interactions energy: -118.002 where: short stacking energy: -48.843 Base-Backbone interact. energy: -0.632 local terms energy: -80.859619 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -217.266252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.266252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.124673 (E_RNA) where: Base-Base interactions energy: -153.621 where: short stacking energy: -63.664 Base-Backbone interact. energy: -0.220 local terms energy: -68.282932 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 4.858 (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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -281.651318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.651318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.105941 (E_RNA) where: Base-Base interactions energy: -186.697 where: short stacking energy: -87.000 Base-Backbone interact. energy: -0.630 local terms energy: -100.779634 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -278.222284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.222284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.334126 (E_RNA) where: Base-Base interactions energy: -192.501 where: short stacking energy: -84.737 Base-Backbone interact. energy: -0.463 local terms energy: -89.370570 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 4.112 (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: 2 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -263.700504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.700504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.024614 (E_RNA) where: Base-Base interactions energy: -184.899 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.341 local terms energy: -83.785176 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -244.215988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.215988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.678108 (E_RNA) where: Base-Base interactions energy: -157.036 where: short stacking energy: -65.436 Base-Backbone interact. energy: -0.446 local terms energy: -91.195719 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 4.462 (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: 6 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -257.020249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.020249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.263086 (E_RNA) where: Base-Base interactions energy: -182.422 where: short stacking energy: -78.534 Base-Backbone interact. energy: -1.299 local terms energy: -78.541912 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -9.381 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -240.177773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.177773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.654759 (E_RNA) where: Base-Base interactions energy: -167.414 where: short stacking energy: -72.032 Base-Backbone interact. energy: -0.340 local terms energy: -77.900703 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 5.477 (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: 8 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -200.438498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.438498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.217224 (E_RNA) where: Base-Base interactions energy: -145.639 where: short stacking energy: -55.790 Base-Backbone interact. energy: -1.631 local terms energy: -60.947418 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -3.501 tors. eta vs tors. theta energy: -12.636 Dist. restrs. and SS energy: 7.779 (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: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -194.115292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.115292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.850398 (E_RNA) where: Base-Base interactions energy: -119.197 where: short stacking energy: -54.226 Base-Backbone interact. energy: 3.909 local terms energy: -82.561827 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 3.735 (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: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -291.408137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.408137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.857532 (E_RNA) where: Base-Base interactions energy: -187.520 where: short stacking energy: -86.162 Base-Backbone interact. energy: -1.057 local terms energy: -106.280588 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 3.449 (S_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: 257 Temperature: 0.964286 Total energy: -275.681987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.681987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.183002 (E_RNA) where: Base-Base interactions energy: -190.381 where: short stacking energy: -86.257 Base-Backbone interact. energy: -0.185 local terms energy: -87.617558 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -263.495419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.495419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.656128 (E_RNA) where: Base-Base interactions energy: -174.691 where: short stacking energy: -75.093 Base-Backbone interact. energy: -0.622 local terms energy: -94.343298 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 6.161 (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: 6 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -272.044215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.044215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.177702 (E_RNA) where: Base-Base interactions energy: -187.032 where: short stacking energy: -75.955 Base-Backbone interact. energy: -0.509 local terms energy: -90.637027 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -238.479046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.479046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.942690 (E_RNA) where: Base-Base interactions energy: -162.750 where: short stacking energy: -79.198 Base-Backbone interact. energy: -0.567 local terms energy: -80.624998 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 5.464 (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: 8 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -196.576660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.576660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.993419 (E_RNA) where: Base-Base interactions energy: -138.438 where: short stacking energy: -55.941 Base-Backbone interact. energy: -0.255 local terms energy: -68.300380 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 10.417 (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: 7 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -207.722118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.722118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.208765 (E_RNA) where: Base-Base interactions energy: -141.923 where: short stacking energy: -53.718 Base-Backbone interact. energy: -0.366 local terms energy: -69.920103 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -8.972 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -200.861094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.861094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.539835 (E_RNA) where: Base-Base interactions energy: -139.184 where: short stacking energy: -56.179 Base-Backbone interact. energy: -0.321 local terms energy: -67.034392 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 5.679 (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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -269.179341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.179341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.594356 (E_RNA) where: Base-Base interactions energy: -192.181 where: short stacking energy: -76.363 Base-Backbone interact. energy: -0.240 local terms energy: -79.172416 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 2.415 (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: 5 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -283.862790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.862790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.842199 (E_RNA) where: Base-Base interactions energy: -199.817 where: short stacking energy: -89.530 Base-Backbone interact. energy: -1.340 local terms energy: -88.684961 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 5.979 (S_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: 258 Temperature: 1.028571 Total energy: -261.068110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.068110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.398194 (E_RNA) where: Base-Base interactions energy: -182.202 where: short stacking energy: -79.559 Base-Backbone interact. energy: 0.336 local terms energy: -85.532277 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -10.709 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 6.330 (S_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: 258 Temperature: 1.092857 Total energy: -258.803537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.803537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.264058 (E_RNA) where: Base-Base interactions energy: -177.606 where: short stacking energy: -79.392 Base-Backbone interact. energy: -0.195 local terms energy: -86.462596 where: bonds (distance) C4'-P energy: -9.163 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 5.461 (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: 4 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -245.271377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.271377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.307664 (E_RNA) where: Base-Base interactions energy: -168.336 where: short stacking energy: -80.422 Base-Backbone interact. energy: -0.000 local terms energy: -83.971353 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -222.029503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.029503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.065492 (E_RNA) where: Base-Base interactions energy: -155.586 where: short stacking energy: -64.830 Base-Backbone interact. energy: -1.373 local terms energy: -72.106326 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -3.890 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -204.511144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.511144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.430565 (E_RNA) where: Base-Base interactions energy: -140.405 where: short stacking energy: -65.216 Base-Backbone interact. energy: -0.317 local terms energy: -68.708431 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -11.422 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 4.919 (S_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: 1.350000 Total energy: -244.586435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.586435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.055474 (E_RNA) where: Base-Base interactions energy: -170.205 where: short stacking energy: -76.405 Base-Backbone interact. energy: -0.154 local terms energy: -80.695765 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -274.817630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.817630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.001436 (E_RNA) where: Base-Base interactions energy: -190.165 where: short stacking energy: -88.239 Base-Backbone interact. energy: -0.923 local terms energy: -86.913124 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -281.921454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.921454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.408601 (E_RNA) where: Base-Base interactions energy: -191.073 where: short stacking energy: -76.980 Base-Backbone interact. energy: -1.464 local terms energy: -94.871773 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -279.205523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.205523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.792676 (E_RNA) where: Base-Base interactions energy: -192.782 where: short stacking energy: -87.117 Base-Backbone interact. energy: 0.133 local terms energy: -92.143746 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -231.099312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.099312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.392653 (E_RNA) where: Base-Base interactions energy: -159.861 where: short stacking energy: -67.711 Base-Backbone interact. energy: -0.964 local terms energy: -77.567467 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -269.313868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.313868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.629380 (E_RNA) where: Base-Base interactions energy: -186.852 where: short stacking energy: -82.945 Base-Backbone interact. energy: -0.367 local terms energy: -86.410927 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -191.499640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.499640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.397339 (E_RNA) where: Base-Base interactions energy: -117.443 where: short stacking energy: -55.451 Base-Backbone interact. energy: -0.158 local terms energy: -76.796388 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -220.539116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.539116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.757156 (E_RNA) where: Base-Base interactions energy: -145.914 where: short stacking energy: -74.877 Base-Backbone interact. energy: -1.003 local terms energy: -78.840046 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -200.810505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.810505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.223466 (E_RNA) where: Base-Base interactions energy: -144.321 where: short stacking energy: -65.847 Base-Backbone interact. energy: 2.152 local terms energy: -63.054603 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 4.413 (S_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: -298.435703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.435703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.862036 (E_RNA) where: Base-Base interactions energy: -207.621 where: short stacking energy: -89.506 Base-Backbone interact. energy: -0.541 local terms energy: -95.700159 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 5.426 (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: 1 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -263.122443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.122443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.622674 (E_RNA) where: Base-Base interactions energy: -185.499 where: short stacking energy: -86.105 Base-Backbone interact. energy: 0.031 local terms energy: -81.154457 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 3.500 (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: 4 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -226.052122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.052122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.451638 (E_RNA) where: Base-Base interactions energy: -148.790 where: short stacking energy: -63.120 Base-Backbone interact. energy: -0.487 local terms energy: -80.174380 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 3.400 (S_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: 260 Temperature: 1.092857 Total energy: -265.290000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.290000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.031761 (E_RNA) where: Base-Base interactions energy: -175.573 where: short stacking energy: -75.352 Base-Backbone interact. energy: -0.504 local terms energy: -92.954897 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 3.742 (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: 3 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -202.033271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.033271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.764622 (E_RNA) where: Base-Base interactions energy: -127.933 where: short stacking energy: -53.978 Base-Backbone interact. energy: 0.283 local terms energy: -78.114944 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -248.238468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.238468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.548538 (E_RNA) where: Base-Base interactions energy: -177.886 where: short stacking energy: -71.721 Base-Backbone interact. energy: -0.990 local terms energy: -74.672001 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 5.310 (S_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: 260 Temperature: 1.285714 Total energy: -218.943266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.943266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.067825 (E_RNA) where: Base-Base interactions energy: -150.305 where: short stacking energy: -66.993 Base-Backbone interact. energy: 0.722 local terms energy: -74.485736 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -179.706062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.706062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.713252 (E_RNA) where: Base-Base interactions energy: -117.918 where: short stacking energy: -53.201 Base-Backbone interact. energy: -1.259 local terms energy: -64.536355 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -3.269 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 4.007 (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: 261 Temperature: 0.900000 Total energy: -292.557961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.557961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.205019 (E_RNA) where: Base-Base interactions energy: -205.185 where: short stacking energy: -80.300 Base-Backbone interact. energy: -0.435 local terms energy: -92.585121 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 5.647 (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: 1 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -265.247132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.247132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.356159 (E_RNA) where: Base-Base interactions energy: -188.803 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.437 local terms energy: -84.115694 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -232.051210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.051210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.493776 (E_RNA) where: Base-Base interactions energy: -161.303 where: short stacking energy: -71.294 Base-Backbone interact. energy: -0.785 local terms energy: -74.405198 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 4.443 (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: 5 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -263.003633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.003633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.218261 (E_RNA) where: Base-Base interactions energy: -186.000 where: short stacking energy: -79.385 Base-Backbone interact. energy: -0.594 local terms energy: -81.624406 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 5.215 (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: 261 Temperature: 1.157143 Total energy: -177.297275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.297275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.735725 (E_RNA) where: Base-Base interactions energy: -120.440 where: short stacking energy: -52.638 Base-Backbone interact. energy: -0.151 local terms energy: -62.144580 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -7.973 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -233.811591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.811591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.207632 (E_RNA) where: Base-Base interactions energy: -148.750 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.611 local terms energy: -87.846235 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -233.287726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.287726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.959965 (E_RNA) where: Base-Base interactions energy: -172.505 where: short stacking energy: -79.410 Base-Backbone interact. energy: -0.498 local terms energy: -65.957164 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -8.427 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 5.672 (S_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: 261 Temperature: 1.350000 Total energy: -181.820738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.820738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.043694 (E_RNA) where: Base-Base interactions energy: -128.605 where: short stacking energy: -57.118 Base-Backbone interact. energy: 3.644 local terms energy: -63.082396 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -290.544087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.544087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.654714 (E_RNA) where: Base-Base interactions energy: -200.271 where: short stacking energy: -85.296 Base-Backbone interact. energy: -0.669 local terms energy: -94.714592 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -281.375105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.375105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.768780 (E_RNA) where: Base-Base interactions energy: -190.398 where: short stacking energy: -84.616 Base-Backbone interact. energy: 0.811 local terms energy: -97.182340 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -267.671384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.671384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.218136 (E_RNA) where: Base-Base interactions energy: -179.249 where: short stacking energy: -81.417 Base-Backbone interact. energy: -1.159 local terms energy: -92.810139 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 5.547 (S_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: 262 Temperature: 1.092857 Total energy: -230.843127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.843127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.743963 (E_RNA) where: Base-Base interactions energy: -149.886 where: short stacking energy: -65.745 Base-Backbone interact. energy: 1.428 local terms energy: -87.286742 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -17.641 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: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -235.169212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.169212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.152109 (E_RNA) where: Base-Base interactions energy: -164.353 where: short stacking energy: -69.508 Base-Backbone interact. energy: -0.670 local terms energy: -74.129371 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 3.983 (S_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: 262 Temperature: 1.221429 Total energy: -195.686613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.686613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.568498 (E_RNA) where: Base-Base interactions energy: -118.092 where: short stacking energy: -62.034 Base-Backbone interact. energy: -0.440 local terms energy: -81.036419 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 3.882 (S_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: 262 Temperature: 1.285714 Total energy: -233.831505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.831505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.708459 (E_RNA) where: Base-Base interactions energy: -160.663 where: short stacking energy: -64.438 Base-Backbone interact. energy: 0.969 local terms energy: -86.014259 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 11.877 (S_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: 262 Temperature: 1.350000 Total energy: -178.923473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.923473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.748903 (E_RNA) where: Base-Base interactions energy: -111.514 where: short stacking energy: -55.457 Base-Backbone interact. energy: -0.629 local terms energy: -72.605667 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 5.825 (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: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -286.180925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.180925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.249219 (E_RNA) where: Base-Base interactions energy: -207.867 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.387 local terms energy: -82.994950 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 5.068 (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: 263 Temperature: 0.964286 Total energy: -271.525379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.525379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.443756 (E_RNA) where: Base-Base interactions energy: -185.368 where: short stacking energy: -81.433 Base-Backbone interact. energy: -1.723 local terms energy: -90.352212 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -272.624029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.624029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.143945 (E_RNA) where: Base-Base interactions energy: -189.746 where: short stacking energy: -87.161 Base-Backbone interact. energy: -0.701 local terms energy: -87.696913 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -233.917551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.917551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.591285 (E_RNA) where: Base-Base interactions energy: -151.016 where: short stacking energy: -70.360 Base-Backbone interact. energy: -0.852 local terms energy: -85.723663 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 3.674 (S_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: 263 Temperature: 1.157143 Total energy: -212.878799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.878799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.087354 (E_RNA) where: Base-Base interactions energy: -143.055 where: short stacking energy: -58.344 Base-Backbone interact. energy: -0.439 local terms energy: -72.593369 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -212.358875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.358875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.853690 (E_RNA) where: Base-Base interactions energy: -149.733 where: short stacking energy: -66.264 Base-Backbone interact. energy: -0.677 local terms energy: -64.443850 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -2.253 tors. eta vs tors. theta energy: -13.095 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: 3 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -175.156435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.156435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.991485 (E_RNA) where: Base-Base interactions energy: -121.773 where: short stacking energy: -60.600 Base-Backbone interact. energy: -0.191 local terms energy: -57.027406 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -10.516 flat angles C4'-P-C4' energy: -9.134 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -202.456489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.456489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.601901 (E_RNA) where: Base-Base interactions energy: -138.251 where: short stacking energy: -52.782 Base-Backbone interact. energy: 0.960 local terms energy: -69.311592 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -296.541182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.541182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.534023 (E_RNA) where: Base-Base interactions energy: -208.190 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.791 local terms energy: -92.552738 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 4.993 (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: 5 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -278.509080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.509080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.002625 (E_RNA) where: Base-Base interactions energy: -189.022 where: short stacking energy: -87.064 Base-Backbone interact. energy: -0.944 local terms energy: -92.036691 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 3.494 (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: 1 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -271.330141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.330141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.324777 (E_RNA) where: Base-Base interactions energy: -192.013 where: short stacking energy: -75.716 Base-Backbone interact. energy: 0.739 local terms energy: -87.050176 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -248.091244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.091244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.213538 (E_RNA) where: Base-Base interactions energy: -168.782 where: short stacking energy: -77.468 Base-Backbone interact. energy: -0.136 local terms energy: -82.296225 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -9.759 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -223.100524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.100524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.758596 (E_RNA) where: Base-Base interactions energy: -154.475 where: short stacking energy: -62.096 Base-Backbone interact. energy: -1.136 local terms energy: -69.148388 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 1.658 (S_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: 264 Temperature: 1.221429 Total energy: -209.513570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.513570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.931026 (E_RNA) where: Base-Base interactions energy: -141.896 where: short stacking energy: -61.539 Base-Backbone interact. energy: -0.547 local terms energy: -70.488041 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -16.667 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: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -193.241463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.241463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.732521 (E_RNA) where: Base-Base interactions energy: -133.790 where: short stacking energy: -55.182 Base-Backbone interact. energy: -1.413 local terms energy: -63.528997 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -161.278382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.278382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.985840 (E_RNA) where: Base-Base interactions energy: -109.334 where: short stacking energy: -48.933 Base-Backbone interact. energy: 0.782 local terms energy: -60.434082 where: bonds (distance) C4'-P energy: -8.786 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 7.707 (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: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -288.159989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.159989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.693922 (E_RNA) where: Base-Base interactions energy: -199.868 where: short stacking energy: -76.386 Base-Backbone interact. energy: -0.640 local terms energy: -93.186658 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -23.642 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: 5 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -280.033880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.033880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.000974 (E_RNA) where: Base-Base interactions energy: -197.555 where: short stacking energy: -78.961 Base-Backbone interact. energy: -1.563 local terms energy: -84.883466 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -262.739110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.739110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.731885 (E_RNA) where: Base-Base interactions energy: -175.873 where: short stacking energy: -61.136 Base-Backbone interact. energy: -0.904 local terms energy: -89.954872 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 3.993 (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: 7 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -269.088318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.088318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.103086 (E_RNA) where: Base-Base interactions energy: -173.460 where: short stacking energy: -82.275 Base-Backbone interact. energy: -1.378 local terms energy: -98.265172 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -221.666780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.666780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.536433 (E_RNA) where: Base-Base interactions energy: -158.729 where: short stacking energy: -66.774 Base-Backbone interact. energy: -0.376 local terms energy: -66.431435 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -213.857609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.857609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.885669 (E_RNA) where: Base-Base interactions energy: -149.410 where: short stacking energy: -55.588 Base-Backbone interact. energy: -0.160 local terms energy: -71.315440 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -205.846040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.846040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.025578 (E_RNA) where: Base-Base interactions energy: -130.529 where: short stacking energy: -62.146 Base-Backbone interact. energy: 0.113 local terms energy: -79.609602 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -148.082031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.082031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.365640 (E_RNA) where: Base-Base interactions energy: -92.204 where: short stacking energy: -39.786 Base-Backbone interact. energy: -0.516 local terms energy: -66.645557 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 11.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -291.457193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.457193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.675148 (E_RNA) where: Base-Base interactions energy: -196.995 where: short stacking energy: -76.685 Base-Backbone interact. energy: -1.232 local terms energy: -97.448590 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -295.898568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.898568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.419669 (E_RNA) where: Base-Base interactions energy: -202.693 where: short stacking energy: -87.013 Base-Backbone interact. energy: -1.168 local terms energy: -98.558301 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 6.521 (S_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: 266 Temperature: 1.028571 Total energy: -275.576738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.576738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.073188 (E_RNA) where: Base-Base interactions energy: -185.631 where: short stacking energy: -89.215 Base-Backbone interact. energy: -0.437 local terms energy: -93.005536 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -25.514 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: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -255.330648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.330648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.264961 (E_RNA) where: Base-Base interactions energy: -178.416 where: short stacking energy: -64.449 Base-Backbone interact. energy: -0.905 local terms energy: -78.943754 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -240.065113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.065113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.317140 (E_RNA) where: Base-Base interactions energy: -160.452 where: short stacking energy: -65.420 Base-Backbone interact. energy: 0.384 local terms energy: -83.248672 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 3.252 (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: 8 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -211.119480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.119480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.874223 (E_RNA) where: Base-Base interactions energy: -140.581 where: short stacking energy: -57.436 Base-Backbone interact. energy: -0.374 local terms energy: -75.918889 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 5.755 (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: 4 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -215.090544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.090544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.913273 (E_RNA) where: Base-Base interactions energy: -142.346 where: short stacking energy: -65.501 Base-Backbone interact. energy: -0.640 local terms energy: -77.927575 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 5.823 (S_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: 266 Temperature: 1.350000 Total energy: -164.212638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.212638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.942547 (E_RNA) where: Base-Base interactions energy: -110.459 where: short stacking energy: -45.724 Base-Backbone interact. energy: 0.301 local terms energy: -60.784246 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -285.858329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.858329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.720694 (E_RNA) where: Base-Base interactions energy: -195.347 where: short stacking energy: -82.848 Base-Backbone interact. energy: -1.067 local terms energy: -94.307251 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 4.862 (S_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: 267 Temperature: 0.964286 Total energy: -288.704976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.704976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.999447 (E_RNA) where: Base-Base interactions energy: -201.119 where: short stacking energy: -80.737 Base-Backbone interact. energy: -1.212 local terms energy: -92.668381 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 6.294 (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: 7 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -265.023924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.023924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.487385 (E_RNA) where: Base-Base interactions energy: -176.840 where: short stacking energy: -65.815 Base-Backbone interact. energy: -0.745 local terms energy: -91.902625 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -18.985 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: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -254.598806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.598806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.653956 (E_RNA) where: Base-Base interactions energy: -177.920 where: short stacking energy: -77.526 Base-Backbone interact. energy: -0.794 local terms energy: -79.939754 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -241.567117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.567117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.557135 (E_RNA) where: Base-Base interactions energy: -159.093 where: short stacking energy: -72.075 Base-Backbone interact. energy: 0.342 local terms energy: -85.805855 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 2.990 (S_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: 267 Temperature: 1.221429 Total energy: -222.014029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.014029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.028889 (E_RNA) where: Base-Base interactions energy: -146.748 where: short stacking energy: -63.505 Base-Backbone interact. energy: -0.240 local terms energy: -81.040701 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -210.717740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.717740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.007070 (E_RNA) where: Base-Base interactions energy: -142.885 where: short stacking energy: -66.613 Base-Backbone interact. energy: -0.533 local terms energy: -74.589004 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -175.979443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.979443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.613171 (E_RNA) where: Base-Base interactions energy: -114.614 where: short stacking energy: -53.847 Base-Backbone interact. energy: -0.335 local terms energy: -67.664196 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -291.562439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.562439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.003414 (E_RNA) where: Base-Base interactions energy: -196.409 where: short stacking energy: -80.508 Base-Backbone interact. energy: -1.237 local terms energy: -99.357342 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -285.884544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.884544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.472531 (E_RNA) where: Base-Base interactions energy: -207.781 where: short stacking energy: -86.772 Base-Backbone interact. energy: -1.630 local terms energy: -81.061631 where: bonds (distance) C4'-P energy: -8.877 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 4.588 (S_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: 268 Temperature: 1.028571 Total energy: -254.989764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.989764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.194858 (E_RNA) where: Base-Base interactions energy: -180.862 where: short stacking energy: -84.105 Base-Backbone interact. energy: 0.301 local terms energy: -79.633531 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -256.820149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.820149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.741350 (E_RNA) where: Base-Base interactions energy: -171.421 where: short stacking energy: -71.626 Base-Backbone interact. energy: -0.502 local terms energy: -88.818993 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -209.985159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.985159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.709429 (E_RNA) where: Base-Base interactions energy: -142.695 where: short stacking energy: -55.264 Base-Backbone interact. energy: -1.034 local terms energy: -69.981094 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -222.907044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.907044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.175068 (E_RNA) where: Base-Base interactions energy: -158.494 where: short stacking energy: -61.763 Base-Backbone interact. energy: -0.372 local terms energy: -68.308488 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 4.268 (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: 3 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -179.775061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.775061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.740980 (E_RNA) where: Base-Base interactions energy: -115.533 where: short stacking energy: -58.131 Base-Backbone interact. energy: -0.128 local terms energy: -71.079195 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 6.966 (S_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: 1.350000 Total energy: -216.695265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.695265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.529040 (E_RNA) where: Base-Base interactions energy: -159.143 where: short stacking energy: -67.398 Base-Backbone interact. energy: 1.655 local terms energy: -71.040537 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 11.834 (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: 269 Temperature: 0.900000 Total energy: -286.554104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.554104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.194305 (E_RNA) where: Base-Base interactions energy: -193.569 where: short stacking energy: -91.923 Base-Backbone interact. energy: -1.100 local terms energy: -99.525708 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 7.640 (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: 1 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -271.233519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.233519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.995321 (E_RNA) where: Base-Base interactions energy: -181.943 where: short stacking energy: -88.926 Base-Backbone interact. energy: -0.122 local terms energy: -92.930148 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 3.762 (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: 5 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -275.446356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.446356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.460384 (E_RNA) where: Base-Base interactions energy: -192.831 where: short stacking energy: -89.804 Base-Backbone interact. energy: -0.522 local terms energy: -86.106989 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 4.014 (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: 269 Temperature: 1.092857 Total energy: -255.602309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.602309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.487355 (E_RNA) where: Base-Base interactions energy: -164.634 where: short stacking energy: -74.991 Base-Backbone interact. energy: -0.623 local terms energy: -94.230536 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -204.978089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.978089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.132936 (E_RNA) where: Base-Base interactions energy: -140.018 where: short stacking energy: -75.719 Base-Backbone interact. energy: -0.587 local terms energy: -69.527094 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -228.503823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.503823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.637591 (E_RNA) where: Base-Base interactions energy: -146.152 where: short stacking energy: -71.576 Base-Backbone interact. energy: -1.103 local terms energy: -87.382877 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 6.134 (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: 3 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -162.585418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.585418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.818246 (E_RNA) where: Base-Base interactions energy: -104.015 where: short stacking energy: -51.328 Base-Backbone interact. energy: -0.813 local terms energy: -64.990906 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -216.953387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.953387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.995684 (E_RNA) where: Base-Base interactions energy: -136.339 where: short stacking energy: -54.631 Base-Backbone interact. energy: -0.570 local terms energy: -85.086654 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -284.678594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.678594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.917830 (E_RNA) where: Base-Base interactions energy: -194.787 where: short stacking energy: -84.079 Base-Backbone interact. energy: 0.347 local terms energy: -97.477343 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 7.239 (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: 1 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -276.330417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.330417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.297535 (E_RNA) where: Base-Base interactions energy: -179.700 where: short stacking energy: -80.123 Base-Backbone interact. energy: -0.284 local terms energy: -101.313522 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -291.060979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.060979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.601712 (E_RNA) where: Base-Base interactions energy: -196.226 where: short stacking energy: -87.013 Base-Backbone interact. energy: -1.809 local terms energy: -96.566803 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -244.183953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.183953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.013013 (E_RNA) where: Base-Base interactions energy: -162.656 where: short stacking energy: -75.240 Base-Backbone interact. energy: -0.827 local terms energy: -84.529283 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -214.218277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.218277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.986997 (E_RNA) where: Base-Base interactions energy: -139.938 where: short stacking energy: -66.520 Base-Backbone interact. energy: -0.217 local terms energy: -78.832211 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -17.267 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: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -200.956661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.956661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.796601 (E_RNA) where: Base-Base interactions energy: -137.645 where: short stacking energy: -63.845 Base-Backbone interact. energy: -0.635 local terms energy: -70.517465 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -206.632329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.632329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.024026 (E_RNA) where: Base-Base interactions energy: -147.730 where: short stacking energy: -56.146 Base-Backbone interact. energy: -0.441 local terms energy: -63.852954 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -147.101026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.101026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.347305 (E_RNA) where: Base-Base interactions energy: -80.934 where: short stacking energy: -39.149 Base-Backbone interact. energy: -1.615 local terms energy: -75.797974 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 11.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -279.488085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.488085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.724581 (E_RNA) where: Base-Base interactions energy: -187.012 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.556 local terms energy: -98.156821 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -278.683142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.683142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.148985 (E_RNA) where: Base-Base interactions energy: -194.224 where: short stacking energy: -85.316 Base-Backbone interact. energy: 0.719 local terms energy: -88.644611 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 3.466 (S_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: 271 Temperature: 1.028571 Total energy: -262.745713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.745713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.817368 (E_RNA) where: Base-Base interactions energy: -179.475 where: short stacking energy: -76.921 Base-Backbone interact. energy: -0.567 local terms energy: -88.775004 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 6.072 (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: 7 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -249.017221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.017221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.525127 (E_RNA) where: Base-Base interactions energy: -171.524 where: short stacking energy: -71.294 Base-Backbone interact. energy: -1.002 local terms energy: -82.999521 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 6.508 (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: 2 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -206.836421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.836421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.364022 (E_RNA) where: Base-Base interactions energy: -142.610 where: short stacking energy: -52.236 Base-Backbone interact. energy: 0.039 local terms energy: -67.792554 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 3.528 (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: 4 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -236.749120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.749120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.917412 (E_RNA) where: Base-Base interactions energy: -159.317 where: short stacking energy: -69.290 Base-Backbone interact. energy: -0.983 local terms energy: -80.617649 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 4.168 (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: 8 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -176.940407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.940407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.777147 (E_RNA) where: Base-Base interactions energy: -117.514 where: short stacking energy: -46.637 Base-Backbone interact. energy: -0.481 local terms energy: -62.782522 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -140.060139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.060139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.511675 (E_RNA) where: Base-Base interactions energy: -97.072 where: short stacking energy: -49.663 Base-Backbone interact. energy: -0.428 local terms energy: -55.011438 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -7.763 flat angles P-C4'-P energy: -3.877 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 12.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -293.519619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.519619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.293489 (E_RNA) where: Base-Base interactions energy: -198.268 where: short stacking energy: -89.451 Base-Backbone interact. energy: -1.343 local terms energy: -97.682506 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 3.774 (S_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: 272 Temperature: 0.964286 Total energy: -289.369421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.369421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.932614 (E_RNA) where: Base-Base interactions energy: -192.178 where: short stacking energy: -87.079 Base-Backbone interact. energy: -1.112 local terms energy: -101.642600 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 5.563 (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: 7 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -258.850320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.850320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.082277 (E_RNA) where: Base-Base interactions energy: -180.642 where: short stacking energy: -83.107 Base-Backbone interact. energy: -1.058 local terms energy: -81.382475 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -247.001907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.001907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.498617 (E_RNA) where: Base-Base interactions energy: -167.269 where: short stacking energy: -76.354 Base-Backbone interact. energy: -0.560 local terms energy: -83.669135 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 4.497 (S_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: 272 Temperature: 1.157143 Total energy: -248.409430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.409430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.738330 (E_RNA) where: Base-Base interactions energy: -168.739 where: short stacking energy: -83.570 Base-Backbone interact. energy: 0.502 local terms energy: -85.501401 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 5.329 (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: 272 Temperature: 1.221429 Total energy: -202.691319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.691319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.060201 (E_RNA) where: Base-Base interactions energy: -143.638 where: short stacking energy: -57.604 Base-Backbone interact. energy: 0.085 local terms energy: -66.507454 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -147.156840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.156840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.824271 (E_RNA) where: Base-Base interactions energy: -84.008 where: short stacking energy: -42.345 Base-Backbone interact. energy: -0.445 local terms energy: -70.371464 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -158.571661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.571661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.053822 (E_RNA) where: Base-Base interactions energy: -105.367 where: short stacking energy: -47.746 Base-Backbone interact. energy: -1.420 local terms energy: -62.266922 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 10.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -284.914960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.914960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.064211 (E_RNA) where: Base-Base interactions energy: -189.559 where: short stacking energy: -82.841 Base-Backbone interact. energy: -1.270 local terms energy: -97.234504 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 3.149 (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: 6 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -281.199265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.199265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.051695 (E_RNA) where: Base-Base interactions energy: -188.307 where: short stacking energy: -85.827 Base-Backbone interact. energy: -0.962 local terms energy: -97.782787 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 5.852 (S_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: 273 Temperature: 1.028571 Total energy: -276.588924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.588924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.427584 (E_RNA) where: Base-Base interactions energy: -192.219 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.806 local terms energy: -87.402553 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -244.187241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.187241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.064424 (E_RNA) where: Base-Base interactions energy: -153.789 where: short stacking energy: -71.812 Base-Backbone interact. energy: -0.675 local terms energy: -92.600333 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -231.980179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.980179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.492543 (E_RNA) where: Base-Base interactions energy: -162.739 where: short stacking energy: -73.573 Base-Backbone interact. energy: -0.164 local terms energy: -72.589588 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -8.746 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -215.025723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.025723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.253635 (E_RNA) where: Base-Base interactions energy: -145.165 where: short stacking energy: -61.700 Base-Backbone interact. energy: -1.020 local terms energy: -75.068730 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -158.971927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.971927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.842092 (E_RNA) where: Base-Base interactions energy: -105.770 where: short stacking energy: -50.966 Base-Backbone interact. energy: -0.207 local terms energy: -61.865645 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -184.600655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.600655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.016049 (E_RNA) where: Base-Base interactions energy: -121.014 where: short stacking energy: -50.404 Base-Backbone interact. energy: -0.584 local terms energy: -68.418088 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -288.403063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.403063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.867892 (E_RNA) where: Base-Base interactions energy: -200.057 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.905 local terms energy: -93.905635 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 6.465 (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: 5 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -281.589090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.589090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.116942 (E_RNA) where: Base-Base interactions energy: -191.161 where: short stacking energy: -89.269 Base-Backbone interact. energy: -1.299 local terms energy: -93.657503 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 4.528 (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: 7 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -277.458963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.458963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.707015 (E_RNA) where: Base-Base interactions energy: -189.239 where: short stacking energy: -81.061 Base-Backbone interact. energy: -0.294 local terms energy: -93.173331 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -238.100133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.100133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.594629 (E_RNA) where: Base-Base interactions energy: -156.822 where: short stacking energy: -70.977 Base-Backbone interact. energy: -0.663 local terms energy: -85.109856 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -218.541733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.541733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.372705 (E_RNA) where: Base-Base interactions energy: -148.535 where: short stacking energy: -71.886 Base-Backbone interact. energy: -0.458 local terms energy: -78.380090 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 8.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -204.254166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.254166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.450427 (E_RNA) where: Base-Base interactions energy: -137.729 where: short stacking energy: -65.429 Base-Backbone interact. energy: -0.610 local terms energy: -71.110807 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -182.054873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.054873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.941528 (E_RNA) where: Base-Base interactions energy: -134.172 where: short stacking energy: -51.281 Base-Backbone interact. energy: -0.315 local terms energy: -52.454251 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 4.887 (S_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: 274 Temperature: 1.350000 Total energy: -154.327828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.327828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.709744 (E_RNA) where: Base-Base interactions energy: -99.731 where: short stacking energy: -44.652 Base-Backbone interact. energy: -0.104 local terms energy: -66.874099 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 12.382 (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: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -297.852138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.852138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.286424 (E_RNA) where: Base-Base interactions energy: -205.472 where: short stacking energy: -89.506 Base-Backbone interact. energy: -0.675 local terms energy: -98.139862 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -287.611019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.611019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.614745 (E_RNA) where: Base-Base interactions energy: -192.458 where: short stacking energy: -88.471 Base-Backbone interact. energy: -1.135 local terms energy: -99.021574 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -267.793796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.793796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.980521 (E_RNA) where: Base-Base interactions energy: -180.196 where: short stacking energy: -85.350 Base-Backbone interact. energy: -0.533 local terms energy: -93.251040 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -231.526068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.526068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.882144 (E_RNA) where: Base-Base interactions energy: -158.043 where: short stacking energy: -75.583 Base-Backbone interact. energy: -0.077 local terms energy: -78.761572 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -238.343267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.343267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.264558 (E_RNA) where: Base-Base interactions energy: -161.463 where: short stacking energy: -71.966 Base-Backbone interact. energy: 1.249 local terms energy: -81.049683 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -213.468204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.468204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.332657 (E_RNA) where: Base-Base interactions energy: -134.608 where: short stacking energy: -69.677 Base-Backbone interact. energy: -0.158 local terms energy: -87.566369 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 8.864 (S_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: 275 Temperature: 1.285714 Total energy: -187.580004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.580004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.070382 (E_RNA) where: Base-Base interactions energy: -125.747 where: short stacking energy: -49.595 Base-Backbone interact. energy: -0.653 local terms energy: -66.670253 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -153.959566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.959566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.063744 (E_RNA) where: Base-Base interactions energy: -106.508 where: short stacking energy: -50.056 Base-Backbone interact. energy: 2.943 local terms energy: -61.498828 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 11.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -288.020266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.020266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.451510 (E_RNA) where: Base-Base interactions energy: -192.904 where: short stacking energy: -88.794 Base-Backbone interact. energy: -1.788 local terms energy: -99.759704 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 6.431 (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: 276 Temperature: 0.964286 Total energy: -277.073458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.073458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.646186 (E_RNA) where: Base-Base interactions energy: -186.500 where: short stacking energy: -79.373 Base-Backbone interact. energy: -2.026 local terms energy: -92.120011 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 3.573 (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: 7 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -259.373053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.373053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.698067 (E_RNA) where: Base-Base interactions energy: -185.897 where: short stacking energy: -74.209 Base-Backbone interact. energy: 1.106 local terms energy: -77.907095 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -231.422140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.422140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.794759 (E_RNA) where: Base-Base interactions energy: -147.987 where: short stacking energy: -74.435 Base-Backbone interact. energy: -0.139 local terms energy: -88.667953 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -229.092459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.092459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.793027 (E_RNA) where: Base-Base interactions energy: -148.248 where: short stacking energy: -66.366 Base-Backbone interact. energy: 4.272 local terms energy: -89.816827 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -13.794 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: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -224.803576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.803576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.240259 (E_RNA) where: Base-Base interactions energy: -152.012 where: short stacking energy: -58.050 Base-Backbone interact. energy: -0.730 local terms energy: -75.498165 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -10.968 Dist. restrs. and SS energy: 3.437 (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: 8 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -183.346694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.346694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.859993 (E_RNA) where: Base-Base interactions energy: -122.817 where: short stacking energy: -45.317 Base-Backbone interact. energy: 0.088 local terms energy: -70.130723 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 9.513 (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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -163.529445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.529445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.881421 (E_RNA) where: Base-Base interactions energy: -99.408 where: short stacking energy: -42.826 Base-Backbone interact. energy: 0.340 local terms energy: -73.813385 where: bonds (distance) C4'-P energy: -8.469 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 9.352 (S_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: 277 Temperature: 0.900000 Total energy: -292.961642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.961642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.435035 (E_RNA) where: Base-Base interactions energy: -202.843 where: short stacking energy: -90.226 Base-Backbone interact. energy: -1.203 local terms energy: -94.389016 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -277.815206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.815206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.131228 (E_RNA) where: Base-Base interactions energy: -197.665 where: short stacking energy: -84.041 Base-Backbone interact. energy: -0.326 local terms energy: -85.139434 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 5.316 (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: 7 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -259.213646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.213646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.770067 (E_RNA) where: Base-Base interactions energy: -177.392 where: short stacking energy: -72.604 Base-Backbone interact. energy: -0.610 local terms energy: -84.767805 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 3.556 (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: 2 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -230.569802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.569802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.787395 (E_RNA) where: Base-Base interactions energy: -156.620 where: short stacking energy: -63.281 Base-Backbone interact. energy: -0.807 local terms energy: -76.360488 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 3.218 (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: 1 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -239.358329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.358329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.473004 (E_RNA) where: Base-Base interactions energy: -163.598 where: short stacking energy: -86.222 Base-Backbone interact. energy: -0.815 local terms energy: -81.060759 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -220.310047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.310047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.094336 (E_RNA) where: Base-Base interactions energy: -149.445 where: short stacking energy: -75.855 Base-Backbone interact. energy: 0.820 local terms energy: -75.468801 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 3.784 (S_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: 277 Temperature: 1.285714 Total energy: -176.049935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.049935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.132355 (E_RNA) where: Base-Base interactions energy: -117.882 where: short stacking energy: -46.221 Base-Backbone interact. energy: -2.287 local terms energy: -63.962976 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -168.066138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.066138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.430725 (E_RNA) where: Base-Base interactions energy: -101.847 where: short stacking energy: -52.914 Base-Backbone interact. energy: 1.314 local terms energy: -74.898061 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -11.143 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -291.533657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.533657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.661730 (E_RNA) where: Base-Base interactions energy: -205.644 where: short stacking energy: -86.501 Base-Backbone interact. energy: -2.590 local terms energy: -88.427634 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 5.128 (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: 6 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -291.561387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.561387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.900549 (E_RNA) where: Base-Base interactions energy: -190.333 where: short stacking energy: -82.553 Base-Backbone interact. energy: -0.787 local terms energy: -105.780619 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -28.665 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: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -268.970475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.970475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.639794 (E_RNA) where: Base-Base interactions energy: -184.770 where: short stacking energy: -78.867 Base-Backbone interact. energy: -1.191 local terms energy: -87.678994 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 4.669 (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: 2 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -241.099458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.099458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.564537 (E_RNA) where: Base-Base interactions energy: -162.178 where: short stacking energy: -75.427 Base-Backbone interact. energy: -1.113 local terms energy: -81.273244 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -16.780 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: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -237.727696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.727696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.139231 (E_RNA) where: Base-Base interactions energy: -160.891 where: short stacking energy: -69.854 Base-Backbone interact. energy: 1.742 local terms energy: -81.989849 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -212.981352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.981352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.274876 (E_RNA) where: Base-Base interactions energy: -145.750 where: short stacking energy: -67.016 Base-Backbone interact. energy: -0.511 local terms energy: -73.013571 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 6.294 (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: 8 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -194.812477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.812477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.432180 (E_RNA) where: Base-Base interactions energy: -127.391 where: short stacking energy: -53.930 Base-Backbone interact. energy: -0.632 local terms energy: -72.409532 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -154.684281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.684281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.632506 (E_RNA) where: Base-Base interactions energy: -100.494 where: short stacking energy: -43.412 Base-Backbone interact. energy: 1.202 local terms energy: -63.340455 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -304.592430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.592430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.743170 (E_RNA) where: Base-Base interactions energy: -207.633 where: short stacking energy: -93.170 Base-Backbone interact. energy: -1.385 local terms energy: -100.725086 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -270.616574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.616574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.741743 (E_RNA) where: Base-Base interactions energy: -185.809 where: short stacking energy: -77.164 Base-Backbone interact. energy: -0.607 local terms energy: -89.325877 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -279.849765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.849765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.082562 (E_RNA) where: Base-Base interactions energy: -188.132 where: short stacking energy: -90.320 Base-Backbone interact. energy: -1.038 local terms energy: -97.912257 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 7.233 (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: 2 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -231.910305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.910305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.385514 (E_RNA) where: Base-Base interactions energy: -169.452 where: short stacking energy: -72.168 Base-Backbone interact. energy: -0.094 local terms energy: -64.839668 where: bonds (distance) C4'-P energy: -4.410 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -15.164 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -230.150801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.150801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.363531 (E_RNA) where: Base-Base interactions energy: -156.565 where: short stacking energy: -67.259 Base-Backbone interact. energy: -0.344 local terms energy: -76.454287 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 3.213 (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: 8 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -184.337889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.337889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.342220 (E_RNA) where: Base-Base interactions energy: -115.449 where: short stacking energy: -49.731 Base-Backbone interact. energy: -0.822 local terms energy: -75.070950 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -194.287310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.287310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.667188 (E_RNA) where: Base-Base interactions energy: -126.729 where: short stacking energy: -54.875 Base-Backbone interact. energy: -0.346 local terms energy: -73.592787 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 6.380 (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: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -159.261383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.261383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.983701 (E_RNA) where: Base-Base interactions energy: -102.691 where: short stacking energy: -40.505 Base-Backbone interact. energy: -0.585 local terms energy: -66.707675 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -299.791452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.791452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.435049 (E_RNA) where: Base-Base interactions energy: -204.980 where: short stacking energy: -85.745 Base-Backbone interact. energy: -1.481 local terms energy: -99.974001 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -268.895436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.895436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.527728 (E_RNA) where: Base-Base interactions energy: -183.073 where: short stacking energy: -77.568 Base-Backbone interact. energy: -0.400 local terms energy: -89.055037 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -233.329244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.329244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.240783 (E_RNA) where: Base-Base interactions energy: -156.297 where: short stacking energy: -64.143 Base-Backbone interact. energy: -0.352 local terms energy: -80.592579 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 3.912 (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: 6 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -264.846724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.846724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.845530 (E_RNA) where: Base-Base interactions energy: -184.692 where: short stacking energy: -76.848 Base-Backbone interact. energy: 1.124 local terms energy: -87.277434 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -210.623782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.623782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.575027 (E_RNA) where: Base-Base interactions energy: -137.085 where: short stacking energy: -53.169 Base-Backbone interact. energy: -0.880 local terms energy: -75.610699 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 2.951 (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: 8 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -204.440111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.440111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.013105 (E_RNA) where: Base-Base interactions energy: -128.501 where: short stacking energy: -71.203 Base-Backbone interact. energy: -0.254 local terms energy: -80.257905 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -191.188787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.188787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.052063 (E_RNA) where: Base-Base interactions energy: -127.792 where: short stacking energy: -50.681 Base-Backbone interact. energy: -0.683 local terms energy: -66.577302 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 3.863 (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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -144.767478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.767478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.763351 (E_RNA) where: Base-Base interactions energy: -96.652 where: short stacking energy: -42.958 Base-Backbone interact. energy: -0.191 local terms energy: -54.920720 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -298.609530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.609530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.413634 (E_RNA) where: Base-Base interactions energy: -209.866 where: short stacking energy: -87.685 Base-Backbone interact. energy: -0.187 local terms energy: -95.360821 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -262.764779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.764779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.611066 (E_RNA) where: Base-Base interactions energy: -172.626 where: short stacking energy: -84.429 Base-Backbone interact. energy: 2.269 local terms energy: -97.254280 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 4.846 (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: 2 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -229.226738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.226738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.018281 (E_RNA) where: Base-Base interactions energy: -155.747 where: short stacking energy: -55.432 Base-Backbone interact. energy: -0.137 local terms energy: -76.133677 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -270.834370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.834370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.057515 (E_RNA) where: Base-Base interactions energy: -185.553 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.534 local terms energy: -89.971012 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -223.370899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.370899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.373908 (E_RNA) where: Base-Base interactions energy: -141.748 where: short stacking energy: -73.545 Base-Backbone interact. energy: 0.003 local terms energy: -88.628956 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -212.507550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.507550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.112085 (E_RNA) where: Base-Base interactions energy: -135.931 where: short stacking energy: -62.054 Base-Backbone interact. energy: -1.198 local terms energy: -85.983034 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 10.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -184.610321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.610321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.198634 (E_RNA) where: Base-Base interactions energy: -132.530 where: short stacking energy: -54.312 Base-Backbone interact. energy: 1.629 local terms energy: -57.297751 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -8.839 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 3.588 (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: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -172.115358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.115358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.436330 (E_RNA) where: Base-Base interactions energy: -115.019 where: short stacking energy: -57.984 Base-Backbone interact. energy: -1.371 local terms energy: -65.046656 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -292.012905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.012905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.941692 (E_RNA) where: Base-Base interactions energy: -204.639 where: short stacking energy: -90.040 Base-Backbone interact. energy: -0.797 local terms energy: -91.505906 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -23.642 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: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -263.356248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.356248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.512117 (E_RNA) where: Base-Base interactions energy: -165.991 where: short stacking energy: -73.652 Base-Backbone interact. energy: -0.401 local terms energy: -100.119908 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 3.156 (S_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: 282 Temperature: 1.028571 Total energy: -265.989968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.989968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.878333 (E_RNA) where: Base-Base interactions energy: -184.506 where: short stacking energy: -77.911 Base-Backbone interact. energy: 0.087 local terms energy: -88.459613 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 6.888 (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: 282 Temperature: 1.092857 Total energy: -243.032390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.032390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.836834 (E_RNA) where: Base-Base interactions energy: -155.365 where: short stacking energy: -82.143 Base-Backbone interact. energy: -0.187 local terms energy: -93.284312 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 5.804 (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: 282 Temperature: 1.157143 Total energy: -232.952980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.952980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.975191 (E_RNA) where: Base-Base interactions energy: -154.503 where: short stacking energy: -66.806 Base-Backbone interact. energy: -0.911 local terms energy: -83.561397 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -200.190919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.190919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.732541 (E_RNA) where: Base-Base interactions energy: -126.807 where: short stacking energy: -45.364 Base-Backbone interact. energy: -0.160 local terms energy: -80.766033 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 7.542 (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: 282 Temperature: 1.285714 Total energy: -166.756439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.756439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.338641 (E_RNA) where: Base-Base interactions energy: -103.424 where: short stacking energy: -52.690 Base-Backbone interact. energy: -2.075 local terms energy: -67.839392 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -166.406800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.406800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.923524 (E_RNA) where: Base-Base interactions energy: -112.296 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.393 local terms energy: -62.234378 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 8.517 (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: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -278.763648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.763648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.972117 (E_RNA) where: Base-Base interactions energy: -197.966 where: short stacking energy: -77.244 Base-Backbone interact. energy: -0.927 local terms energy: -85.078274 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -18.390 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: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -273.111793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.111793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.069112 (E_RNA) where: Base-Base interactions energy: -193.922 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.012 local terms energy: -84.134931 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -265.934789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.934789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.063615 (E_RNA) where: Base-Base interactions energy: -183.752 where: short stacking energy: -79.556 Base-Backbone interact. energy: -1.204 local terms energy: -87.108333 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -237.607125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.607125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.173139 (E_RNA) where: Base-Base interactions energy: -158.135 where: short stacking energy: -58.797 Base-Backbone interact. energy: -1.054 local terms energy: -83.984048 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -238.803445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.803445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.542782 (E_RNA) where: Base-Base interactions energy: -160.534 where: short stacking energy: -72.214 Base-Backbone interact. energy: -0.191 local terms energy: -82.816965 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 4.739 (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: 8 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -211.607996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.607996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.810403 (E_RNA) where: Base-Base interactions energy: -144.953 where: short stacking energy: -68.466 Base-Backbone interact. energy: -0.057 local terms energy: -71.800573 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -182.684870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.684870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.031835 (E_RNA) where: Base-Base interactions energy: -122.124 where: short stacking energy: -62.412 Base-Backbone interact. energy: -0.126 local terms energy: -78.782243 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 18.347 (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: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -169.723115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.723115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.046559 (E_RNA) where: Base-Base interactions energy: -113.450 where: short stacking energy: -49.851 Base-Backbone interact. energy: -0.571 local terms energy: -62.025701 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 6.323 (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: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -281.542645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.542645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.217791 (E_RNA) where: Base-Base interactions energy: -191.284 where: short stacking energy: -83.685 Base-Backbone interact. energy: -0.834 local terms energy: -94.100739 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -281.219087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.219087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.427920 (E_RNA) where: Base-Base interactions energy: -192.519 where: short stacking energy: -76.084 Base-Backbone interact. energy: -1.341 local terms energy: -90.568743 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 3.209 (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: 6 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -283.889709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.889709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.154242 (E_RNA) where: Base-Base interactions energy: -197.404 where: short stacking energy: -86.259 Base-Backbone interact. energy: 2.587 local terms energy: -95.336569 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 6.265 (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: 4 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -243.391426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.391426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.833673 (E_RNA) where: Base-Base interactions energy: -162.407 where: short stacking energy: -62.232 Base-Backbone interact. energy: -0.522 local terms energy: -83.904811 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -205.539151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.539151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.966318 (E_RNA) where: Base-Base interactions energy: -142.692 where: short stacking energy: -62.319 Base-Backbone interact. energy: -0.124 local terms energy: -67.150225 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 4.427 (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: 2 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -215.379072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.379072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.835388 (E_RNA) where: Base-Base interactions energy: -136.919 where: short stacking energy: -58.067 Base-Backbone interact. energy: -0.389 local terms energy: -82.527327 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -176.863021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.863021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.166457 (E_RNA) where: Base-Base interactions energy: -127.258 where: short stacking energy: -63.175 Base-Backbone interact. energy: -0.750 local terms energy: -62.158780 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -12.479 Dist. restrs. and SS energy: 13.303 (S_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: 284 Temperature: 1.350000 Total energy: -156.436910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.436910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.722894 (E_RNA) where: Base-Base interactions energy: -96.739 where: short stacking energy: -43.283 Base-Backbone interact. energy: -0.127 local terms energy: -64.856769 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 5.286 (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: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -280.843479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.843479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.805980 (E_RNA) where: Base-Base interactions energy: -184.628 where: short stacking energy: -79.162 Base-Backbone interact. energy: -0.617 local terms energy: -100.561120 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 4.963 (S_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: 0.964286 Total energy: -282.170639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.170639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.291003 (E_RNA) where: Base-Base interactions energy: -193.646 where: short stacking energy: -92.777 Base-Backbone interact. energy: -0.773 local terms energy: -93.872214 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 6.120 (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: 5 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -273.355211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.355211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.272367 (E_RNA) where: Base-Base interactions energy: -179.572 where: short stacking energy: -68.264 Base-Backbone interact. energy: -0.122 local terms energy: -96.577863 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 2.917 (S_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: 285 Temperature: 1.092857 Total energy: -243.764688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.764688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.050631 (E_RNA) where: Base-Base interactions energy: -164.698 where: short stacking energy: -64.816 Base-Backbone interact. energy: -0.415 local terms energy: -85.937385 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 7.286 (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: 8 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -213.434795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.434795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.815626 (E_RNA) where: Base-Base interactions energy: -144.116 where: short stacking energy: -71.197 Base-Backbone interact. energy: -0.117 local terms energy: -74.582739 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: 0.245 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 5.381 (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: 2 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -216.278049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.278049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.868031 (E_RNA) where: Base-Base interactions energy: -143.891 where: short stacking energy: -59.629 Base-Backbone interact. energy: -0.328 local terms energy: -74.649516 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -173.199305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.199305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.287673 (E_RNA) where: Base-Base interactions energy: -104.560 where: short stacking energy: -42.101 Base-Backbone interact. energy: 0.117 local terms energy: -73.844651 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 5.088 (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: 285 Temperature: 1.350000 Total energy: -152.286164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.286164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.717291 (E_RNA) where: Base-Base interactions energy: -103.483 where: short stacking energy: -43.179 Base-Backbone interact. energy: 3.829 local terms energy: -62.063323 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 9.431 (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: 286 Temperature: 0.900000 Total energy: -292.957233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.957233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.712126 (E_RNA) where: Base-Base interactions energy: -204.211 where: short stacking energy: -92.016 Base-Backbone interact. energy: -1.442 local terms energy: -93.059302 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -271.652032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.652032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.232231 (E_RNA) where: Base-Base interactions energy: -185.878 where: short stacking energy: -69.063 Base-Backbone interact. energy: -0.831 local terms energy: -89.523500 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -268.651514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.651514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.292389 (E_RNA) where: Base-Base interactions energy: -182.730 where: short stacking energy: -78.707 Base-Backbone interact. energy: 0.485 local terms energy: -91.047726 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 4.641 (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: 4 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -243.390797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.390797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.702738 (E_RNA) where: Base-Base interactions energy: -163.846 where: short stacking energy: -75.077 Base-Backbone interact. energy: -0.713 local terms energy: -84.143491 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -233.753795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.753795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.172042 (E_RNA) where: Base-Base interactions energy: -160.433 where: short stacking energy: -67.469 Base-Backbone interact. energy: -0.335 local terms energy: -76.404499 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -213.101053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.101053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.548523 (E_RNA) where: Base-Base interactions energy: -134.846 where: short stacking energy: -70.194 Base-Backbone interact. energy: 1.271 local terms energy: -82.973494 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 3.447 (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: 1 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -180.079353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.079353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.609894 (E_RNA) where: Base-Base interactions energy: -119.417 where: short stacking energy: -55.544 Base-Backbone interact. energy: 1.059 local terms energy: -69.251544 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -153.660755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.660755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.543106 (E_RNA) where: Base-Base interactions energy: -94.612 where: short stacking energy: -43.651 Base-Backbone interact. energy: 0.010 local terms energy: -63.940136 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 4.882 (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: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -292.410854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.410854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.089613 (E_RNA) where: Base-Base interactions energy: -197.690 where: short stacking energy: -91.769 Base-Backbone interact. energy: -1.127 local terms energy: -99.272654 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 5.679 (S_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: 287 Temperature: 0.964286 Total energy: -273.138613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.138613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.040042 (E_RNA) where: Base-Base interactions energy: -184.788 where: short stacking energy: -81.538 Base-Backbone interact. energy: -1.362 local terms energy: -91.890068 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -23.438 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: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -282.260795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.260795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.559336 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.823 local terms energy: -88.486781 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 3.299 (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: 2 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -241.480927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.480927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.976574 (E_RNA) where: Base-Base interactions energy: -162.111 where: short stacking energy: -62.074 Base-Backbone interact. energy: -0.657 local terms energy: -82.208409 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -19.107 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: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -240.878263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.878263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.409626 (E_RNA) where: Base-Base interactions energy: -164.760 where: short stacking energy: -74.764 Base-Backbone interact. energy: -0.506 local terms energy: -83.144337 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -190.227487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.227487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.436323 (E_RNA) where: Base-Base interactions energy: -123.382 where: short stacking energy: -47.151 Base-Backbone interact. energy: -1.248 local terms energy: -68.806455 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -202.219738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.219738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.160526 (E_RNA) where: Base-Base interactions energy: -138.217 where: short stacking energy: -55.766 Base-Backbone interact. energy: 0.808 local terms energy: -70.751450 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 5.941 (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: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -167.042424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.042424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.545315 (E_RNA) where: Base-Base interactions energy: -105.941 where: short stacking energy: -47.082 Base-Backbone interact. energy: 1.271 local terms energy: -72.874950 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 10.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -284.802944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.802944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.299055 (E_RNA) where: Base-Base interactions energy: -188.232 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.696 local terms energy: -101.370129 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 5.496 (S_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: 288 Temperature: 0.964286 Total energy: -268.805762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.805762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.100696 (E_RNA) where: Base-Base interactions energy: -185.794 where: short stacking energy: -83.983 Base-Backbone interact. energy: -0.548 local terms energy: -85.758199 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -278.640591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.640591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.145147 (E_RNA) where: Base-Base interactions energy: -183.539 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.922 local terms energy: -97.684998 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 3.505 (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: 2 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -233.425655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.425655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.765603 (E_RNA) where: Base-Base interactions energy: -154.407 where: short stacking energy: -66.397 Base-Backbone interact. energy: 0.829 local terms energy: -85.187819 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -200.466351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.466351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.559222 (E_RNA) where: Base-Base interactions energy: -134.094 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.176 local terms energy: -76.288769 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 10.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -227.583567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.583567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.899835 (E_RNA) where: Base-Base interactions energy: -148.100 where: short stacking energy: -58.889 Base-Backbone interact. energy: -1.305 local terms energy: -82.494186 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 4.316 (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: 8 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -187.516856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.516856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.804613 (E_RNA) where: Base-Base interactions energy: -118.512 where: short stacking energy: -53.048 Base-Backbone interact. energy: -0.773 local terms energy: -73.520094 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -10.981 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -137.134237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.134237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.655606 (E_RNA) where: Base-Base interactions energy: -99.708 where: short stacking energy: -43.918 Base-Backbone interact. energy: 0.659 local terms energy: -47.606424 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: 0.952 Dist. restrs. and SS energy: 9.521 (S_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: -293.159760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.159760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.672362 (E_RNA) where: Base-Base interactions energy: -203.922 where: short stacking energy: -87.466 Base-Backbone interact. energy: -1.151 local terms energy: -94.599250 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -288.606801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.606801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.452937 (E_RNA) where: Base-Base interactions energy: -201.746 where: short stacking energy: -86.082 Base-Backbone interact. energy: -0.815 local terms energy: -90.891760 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 4.846 (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: 7 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -253.797840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.797840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.313110 (E_RNA) where: Base-Base interactions energy: -166.984 where: short stacking energy: -70.712 Base-Backbone interact. energy: -0.564 local terms energy: -88.764785 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 2.515 (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: 2 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -237.336784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.336784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.176822 (E_RNA) where: Base-Base interactions energy: -166.721 where: short stacking energy: -69.668 Base-Backbone interact. energy: 0.383 local terms energy: -75.838392 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 4.840 (S_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: 289 Temperature: 1.157143 Total energy: -209.000782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.000782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.989705 (E_RNA) where: Base-Base interactions energy: -143.845 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.167 local terms energy: -69.978275 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -5.742 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 4.989 (S_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: 1.221429 Total energy: -216.976384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.976384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.415267 (E_RNA) where: Base-Base interactions energy: -153.303 where: short stacking energy: -64.512 Base-Backbone interact. energy: -0.429 local terms energy: -67.683108 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 4.439 (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: 8 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -216.302106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.302106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.965994 (E_RNA) where: Base-Base interactions energy: -149.758 where: short stacking energy: -60.806 Base-Backbone interact. energy: -0.454 local terms energy: -69.753593 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -14.599 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -139.168788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.168788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.907013 (E_RNA) where: Base-Base interactions energy: -95.950 where: short stacking energy: -41.725 Base-Backbone interact. energy: -0.474 local terms energy: -50.483452 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -2.204 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -285.076842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.076842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.784443 (E_RNA) where: Base-Base interactions energy: -195.791 where: short stacking energy: -86.720 Base-Backbone interact. energy: 0.567 local terms energy: -95.560758 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -294.017404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.017404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.798816 (E_RNA) where: Base-Base interactions energy: -204.747 where: short stacking energy: -81.543 Base-Backbone interact. energy: -1.543 local terms energy: -93.508415 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 5.781 (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: 2 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -263.518094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.518094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.924695 (E_RNA) where: Base-Base interactions energy: -181.295 where: short stacking energy: -70.509 Base-Backbone interact. energy: -0.523 local terms energy: -86.106982 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -261.098797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.098797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.126367 (E_RNA) where: Base-Base interactions energy: -178.157 where: short stacking energy: -79.463 Base-Backbone interact. energy: -0.337 local terms energy: -86.632017 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -239.428727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.428727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.345161 (E_RNA) where: Base-Base interactions energy: -166.434 where: short stacking energy: -69.273 Base-Backbone interact. energy: -1.527 local terms energy: -75.384108 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -194.499033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.499033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.165979 (E_RNA) where: Base-Base interactions energy: -119.359 where: short stacking energy: -47.820 Base-Backbone interact. energy: -0.113 local terms energy: -80.693594 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 5.667 (S_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: 290 Temperature: 1.285714 Total energy: -208.466487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.466487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.008036 (E_RNA) where: Base-Base interactions energy: -152.275 where: short stacking energy: -55.068 Base-Backbone interact. energy: -0.422 local terms energy: -59.311209 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -10.350 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -129.345486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.345486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.161884 (E_RNA) where: Base-Base interactions energy: -79.342 where: short stacking energy: -41.676 Base-Backbone interact. energy: 1.585 local terms energy: -62.404412 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -1.423 Dist. restrs. and SS energy: 10.816 (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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -292.296721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.296721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.531882 (E_RNA) where: Base-Base interactions energy: -197.368 where: short stacking energy: -86.010 Base-Backbone interact. energy: -0.626 local terms energy: -99.538307 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -289.032368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.032368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.311978 (E_RNA) where: Base-Base interactions energy: -204.192 where: short stacking energy: -92.190 Base-Backbone interact. energy: -0.880 local terms energy: -89.239840 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 5.280 (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: 2 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -265.676474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.676474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.849510 (E_RNA) where: Base-Base interactions energy: -182.515 where: short stacking energy: -73.740 Base-Backbone interact. energy: -0.770 local terms energy: -85.564203 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -249.797188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.797188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.675651 (E_RNA) where: Base-Base interactions energy: -173.109 where: short stacking energy: -74.603 Base-Backbone interact. energy: -0.034 local terms energy: -79.532552 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 2.878 (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: 4 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -255.433498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.433498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.888994 (E_RNA) where: Base-Base interactions energy: -176.760 where: short stacking energy: -74.659 Base-Backbone interact. energy: -0.323 local terms energy: -81.805308 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -223.700808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.700808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.213821 (E_RNA) where: Base-Base interactions energy: -151.350 where: short stacking energy: -68.354 Base-Backbone interact. energy: -0.562 local terms energy: -76.301970 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -174.214326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.214326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.018560 (E_RNA) where: Base-Base interactions energy: -122.457 where: short stacking energy: -51.095 Base-Backbone interact. energy: -0.350 local terms energy: -62.210967 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 10.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -131.840365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.840365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.025024 (E_RNA) where: Base-Base interactions energy: -85.742 where: short stacking energy: -39.639 Base-Backbone interact. energy: -0.361 local terms energy: -56.921660 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -6.858 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 11.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -299.800259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.800259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.123497 (E_RNA) where: Base-Base interactions energy: -204.315 where: short stacking energy: -88.342 Base-Backbone interact. energy: -1.455 local terms energy: -98.352664 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 4.323 (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: 6 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -289.234849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.234849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.134598 (E_RNA) where: Base-Base interactions energy: -189.738 where: short stacking energy: -89.684 Base-Backbone interact. energy: -0.877 local terms energy: -105.519297 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -258.297859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.297859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.102237 (E_RNA) where: Base-Base interactions energy: -173.908 where: short stacking energy: -72.824 Base-Backbone interact. energy: -1.120 local terms energy: -88.074629 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -245.082181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.082181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.859903 (E_RNA) where: Base-Base interactions energy: -167.019 where: short stacking energy: -81.500 Base-Backbone interact. energy: 0.244 local terms energy: -83.085032 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 4.778 (S_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: 292 Temperature: 1.157143 Total energy: -245.176142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.176142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.609477 (E_RNA) where: Base-Base interactions energy: -163.723 where: short stacking energy: -73.125 Base-Backbone interact. energy: -0.401 local terms energy: -88.486007 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -223.664054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.664054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.999477 (E_RNA) where: Base-Base interactions energy: -156.855 where: short stacking energy: -71.039 Base-Backbone interact. energy: -0.286 local terms energy: -69.858306 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -185.257456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.257456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.826127 (E_RNA) where: Base-Base interactions energy: -120.904 where: short stacking energy: -57.143 Base-Backbone interact. energy: -0.352 local terms energy: -70.569599 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -12.340 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -133.212636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.212636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.823018 (E_RNA) where: Base-Base interactions energy: -80.324 where: short stacking energy: -36.484 Base-Backbone interact. energy: 3.445 local terms energy: -67.943582 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 11.610 (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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -294.752539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.752539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.582394 (E_RNA) where: Base-Base interactions energy: -200.590 where: short stacking energy: -93.714 Base-Backbone interact. energy: -1.497 local terms energy: -98.495029 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 5.830 (S_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: 0.964286 Total energy: -277.613828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.613828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.927266 (E_RNA) where: Base-Base interactions energy: -194.018 where: short stacking energy: -80.932 Base-Backbone interact. energy: -0.177 local terms energy: -88.732755 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 5.313 (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: 2 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -282.972094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.972094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.106440 (E_RNA) where: Base-Base interactions energy: -200.446 where: short stacking energy: -81.480 Base-Backbone interact. energy: -0.259 local terms energy: -87.401770 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 5.134 (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: 4 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -228.966577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.966577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.331371 (E_RNA) where: Base-Base interactions energy: -141.935 where: short stacking energy: -64.933 Base-Backbone interact. energy: -1.981 local terms energy: -88.415299 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 3.365 (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: 7 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -240.808727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.808727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.729363 (E_RNA) where: Base-Base interactions energy: -168.766 where: short stacking energy: -68.061 Base-Backbone interact. energy: -0.284 local terms energy: -74.679485 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -16.829 Dist. restrs. and SS energy: 2.921 (S_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: 293 Temperature: 1.221429 Total energy: -226.262422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.262422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.711387 (E_RNA) where: Base-Base interactions energy: -150.374 where: short stacking energy: -61.586 Base-Backbone interact. energy: -0.573 local terms energy: -78.764469 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -193.085205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.085205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.301094 (E_RNA) where: Base-Base interactions energy: -125.601 where: short stacking energy: -59.254 Base-Backbone interact. energy: -0.817 local terms energy: -75.883774 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -130.146876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.146876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.711935 (E_RNA) where: Base-Base interactions energy: -82.474 where: short stacking energy: -35.812 Base-Backbone interact. energy: 0.135 local terms energy: -63.373674 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 15.565 (S_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: 294 Temperature: 0.900000 Total energy: -292.779730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.779730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.051038 (E_RNA) where: Base-Base interactions energy: -199.114 where: short stacking energy: -88.247 Base-Backbone interact. energy: -1.157 local terms energy: -98.780417 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -289.234567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.234567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.032145 (E_RNA) where: Base-Base interactions energy: -202.680 where: short stacking energy: -88.614 Base-Backbone interact. energy: 0.009 local terms energy: -92.361576 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 5.798 (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: 294 Temperature: 1.028571 Total energy: -275.307258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.307258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.182380 (E_RNA) where: Base-Base interactions energy: -189.337 where: short stacking energy: -79.097 Base-Backbone interact. energy: -0.482 local terms energy: -91.362924 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 5.875 (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: 4 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -242.295009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.295009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.048132 (E_RNA) where: Base-Base interactions energy: -161.903 where: short stacking energy: -68.093 Base-Backbone interact. energy: -0.901 local terms energy: -83.243483 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -247.860155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.860155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.563902 (E_RNA) where: Base-Base interactions energy: -176.159 where: short stacking energy: -63.931 Base-Backbone interact. energy: 1.566 local terms energy: -76.970680 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -12.907 Dist. restrs. and SS energy: 3.704 (S_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: 294 Temperature: 1.221429 Total energy: -230.035677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.035677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.747521 (E_RNA) where: Base-Base interactions energy: -158.543 where: short stacking energy: -72.358 Base-Backbone interact. energy: -0.776 local terms energy: -74.428791 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -18.545 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -166.666328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.666328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.068592 (E_RNA) where: Base-Base interactions energy: -112.877 where: short stacking energy: -49.201 Base-Backbone interact. energy: -0.320 local terms energy: -62.871627 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -128.696828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.696828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.185784 (E_RNA) where: Base-Base interactions energy: -88.023 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.248 local terms energy: -48.914854 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -10.797 flat angles C4'-P-C4' energy: -5.124 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -289.979126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.979126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.531078 (E_RNA) where: Base-Base interactions energy: -205.468 where: short stacking energy: -85.749 Base-Backbone interact. energy: -0.256 local terms energy: -90.806704 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -273.852479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.852479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.932372 (E_RNA) where: Base-Base interactions energy: -198.127 where: short stacking energy: -71.185 Base-Backbone interact. energy: -0.441 local terms energy: -82.364839 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -289.878883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.878883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.059618 (E_RNA) where: Base-Base interactions energy: -191.127 where: short stacking energy: -80.018 Base-Backbone interact. energy: -0.890 local terms energy: -103.043042 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -257.408178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.408178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.442853 (E_RNA) where: Base-Base interactions energy: -174.679 where: short stacking energy: -75.065 Base-Backbone interact. energy: -0.120 local terms energy: -88.643232 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 6.035 (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: 4 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -260.778166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.778166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.864999 (E_RNA) where: Base-Base interactions energy: -181.744 where: short stacking energy: -89.036 Base-Backbone interact. energy: 0.899 local terms energy: -84.020533 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -225.424735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.424735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.951471 (E_RNA) where: Base-Base interactions energy: -154.019 where: short stacking energy: -65.436 Base-Backbone interact. energy: -0.220 local terms energy: -75.712309 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 4.527 (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: 295 Temperature: 1.285714 Total energy: -153.401524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.401524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.284690 (E_RNA) where: Base-Base interactions energy: -96.457 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.455 local terms energy: -68.372925 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: 0.957 Dist. restrs. and SS energy: 11.883 (S_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: 1.350000 Total energy: -136.500423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.500423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.835749 (E_RNA) where: Base-Base interactions energy: -87.157 where: short stacking energy: -34.533 Base-Backbone interact. energy: -0.572 local terms energy: -62.106839 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 13.335 (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: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -279.700236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.700236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.143792 (E_RNA) where: Base-Base interactions energy: -192.112 where: short stacking energy: -79.858 Base-Backbone interact. energy: -0.985 local terms energy: -93.046338 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 6.444 (S_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: 296 Temperature: 0.964286 Total energy: -287.410681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.410681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.487942 (E_RNA) where: Base-Base interactions energy: -194.054 where: short stacking energy: -80.922 Base-Backbone interact. energy: -0.562 local terms energy: -98.872038 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -284.926328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.926328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.722150 (E_RNA) where: Base-Base interactions energy: -190.975 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.750 local terms energy: -98.996855 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -267.225493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.225493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.659920 (E_RNA) where: Base-Base interactions energy: -180.845 where: short stacking energy: -86.142 Base-Backbone interact. energy: -0.201 local terms energy: -90.613356 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -227.896255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.896255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.759351 (E_RNA) where: Base-Base interactions energy: -154.954 where: short stacking energy: -62.636 Base-Backbone interact. energy: -0.450 local terms energy: -77.354527 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 4.863 (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: 8 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -211.720667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.720667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.041678 (E_RNA) where: Base-Base interactions energy: -139.564 where: short stacking energy: -60.527 Base-Backbone interact. energy: 0.268 local terms energy: -79.745657 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -171.076197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.076197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.471445 (E_RNA) where: Base-Base interactions energy: -127.308 where: short stacking energy: -45.685 Base-Backbone interact. energy: 0.800 local terms energy: -48.963938 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -144.459597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.459597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.363867 (E_RNA) where: Base-Base interactions energy: -92.573 where: short stacking energy: -32.799 Base-Backbone interact. energy: -1.089 local terms energy: -61.701764 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 10.904 (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: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -278.218508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.218508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.722271 (E_RNA) where: Base-Base interactions energy: -190.155 where: short stacking energy: -94.020 Base-Backbone interact. energy: -0.408 local terms energy: -91.159353 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -290.301329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.301329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.617211 (E_RNA) where: Base-Base interactions energy: -199.445 where: short stacking energy: -92.446 Base-Backbone interact. energy: -0.935 local terms energy: -94.236630 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 4.316 (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: 6 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -263.790288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.790288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.184037 (E_RNA) where: Base-Base interactions energy: -177.993 where: short stacking energy: -82.918 Base-Backbone interact. energy: -0.453 local terms energy: -90.738038 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 5.394 (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: 7 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -263.999027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.999027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.275729 (E_RNA) where: Base-Base interactions energy: -181.769 where: short stacking energy: -86.094 Base-Backbone interact. energy: -0.292 local terms energy: -86.215146 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 4.277 (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: 4 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -229.919555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.919555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.519417 (E_RNA) where: Base-Base interactions energy: -150.111 where: short stacking energy: -58.901 Base-Backbone interact. energy: -1.420 local terms energy: -81.987746 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: 3.600 (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: 1 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -165.747153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.747153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.229354 (E_RNA) where: Base-Base interactions energy: -108.855 where: short stacking energy: -38.540 Base-Backbone interact. energy: -0.127 local terms energy: -62.247065 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 5.482 (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: 8 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -191.530932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.530932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.123378 (E_RNA) where: Base-Base interactions energy: -134.471 where: short stacking energy: -57.299 Base-Backbone interact. energy: -0.177 local terms energy: -61.475366 where: bonds (distance) C4'-P energy: -8.163 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -145.169062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.169062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.104345 (E_RNA) where: Base-Base interactions energy: -93.349 where: short stacking energy: -44.434 Base-Backbone interact. energy: -0.223 local terms energy: -57.533097 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -10.764 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 5.935 (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: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -297.913401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.913401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.742335 (E_RNA) where: Base-Base interactions energy: -210.370 where: short stacking energy: -84.875 Base-Backbone interact. energy: -0.457 local terms energy: -92.915253 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -274.876760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.876760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.849020 (E_RNA) where: Base-Base interactions energy: -186.279 where: short stacking energy: -78.136 Base-Backbone interact. energy: -0.419 local terms energy: -91.150980 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -239.206576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.206576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.177738 (E_RNA) where: Base-Base interactions energy: -162.812 where: short stacking energy: -74.559 Base-Backbone interact. energy: -0.532 local terms energy: -80.834017 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -230.377179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.377179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.589942 (E_RNA) where: Base-Base interactions energy: -147.231 where: short stacking energy: -56.894 Base-Backbone interact. energy: 0.327 local terms energy: -88.685611 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -225.089417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.089417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.904908 (E_RNA) where: Base-Base interactions energy: -151.132 where: short stacking energy: -62.224 Base-Backbone interact. energy: -0.725 local terms energy: -77.048191 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 3.815 (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: 1 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -164.435794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.435794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.009574 (E_RNA) where: Base-Base interactions energy: -103.294 where: short stacking energy: -53.728 Base-Backbone interact. energy: -0.056 local terms energy: -68.659259 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -7.851 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -163.072822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.072822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.664536 (E_RNA) where: Base-Base interactions energy: -105.535 where: short stacking energy: -42.894 Base-Backbone interact. energy: -0.074 local terms energy: -62.056422 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -187.690358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.690358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.785062 (E_RNA) where: Base-Base interactions energy: -127.207 where: short stacking energy: -49.435 Base-Backbone interact. energy: -0.708 local terms energy: -65.870148 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -12.874 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -282.013980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.013980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.041710 (E_RNA) where: Base-Base interactions energy: -186.847 where: short stacking energy: -85.652 Base-Backbone interact. energy: -0.258 local terms energy: -99.936983 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -275.799190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.799190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.982961 (E_RNA) where: Base-Base interactions energy: -186.716 where: short stacking energy: -77.876 Base-Backbone interact. energy: -0.727 local terms energy: -92.540358 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 4.184 (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: 6 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -269.743648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.743648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.770908 (E_RNA) where: Base-Base interactions energy: -183.202 where: short stacking energy: -88.091 Base-Backbone interact. energy: -0.941 local terms energy: -90.627968 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -234.384016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.384016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.576778 (E_RNA) where: Base-Base interactions energy: -161.050 where: short stacking energy: -59.070 Base-Backbone interact. energy: 0.399 local terms energy: -76.925010 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -10.008 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -18.707 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: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -235.621446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.621446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.577620 (E_RNA) where: Base-Base interactions energy: -161.500 where: short stacking energy: -60.233 Base-Backbone interact. energy: -0.688 local terms energy: -77.389629 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 3.956 (S_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: 299 Temperature: 1.221429 Total energy: -172.446743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.446743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.066231 (E_RNA) where: Base-Base interactions energy: -115.708 where: short stacking energy: -47.437 Base-Backbone interact. energy: -0.207 local terms energy: -63.151140 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -152.603757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.603757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.216174 (E_RNA) where: Base-Base interactions energy: -99.072 where: short stacking energy: -37.030 Base-Backbone interact. energy: -0.827 local terms energy: -60.317019 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 7.612 (S_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: 299 Temperature: 1.350000 Total energy: -188.310202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.319724 (E_RNA) where: Base-Base interactions energy: -129.883 where: short stacking energy: -49.715 Base-Backbone interact. energy: -0.932 local terms energy: -63.504587 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -8.868 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -271.958457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.958457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.606946 (E_RNA) where: Base-Base interactions energy: -186.689 where: short stacking energy: -81.202 Base-Backbone interact. energy: -0.635 local terms energy: -90.282878 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -279.029527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.029527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.336288 (E_RNA) where: Base-Base interactions energy: -183.853 where: short stacking energy: -85.736 Base-Backbone interact. energy: -0.839 local terms energy: -97.644430 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -25.361 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: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -263.117478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.117478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.058436 (E_RNA) where: Base-Base interactions energy: -183.599 where: short stacking energy: -81.236 Base-Backbone interact. energy: -0.867 local terms energy: -82.592580 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -241.835855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.835855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.567591 (E_RNA) where: Base-Base interactions energy: -167.205 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.289 local terms energy: -78.073225 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 3.732 (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: 4 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -228.719278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.719278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.142922 (E_RNA) where: Base-Base interactions energy: -152.836 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.250 local terms energy: -81.056722 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -13.930 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -163.436775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.436775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.371256 (E_RNA) where: Base-Base interactions energy: -103.528 where: short stacking energy: -46.606 Base-Backbone interact. energy: -0.171 local terms energy: -64.672466 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -189.449520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.449520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.391694 (E_RNA) where: Base-Base interactions energy: -133.136 where: short stacking energy: -52.055 Base-Backbone interact. energy: -0.206 local terms energy: -62.049470 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 5.942 (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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -167.273589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.273589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.096352 (E_RNA) where: Base-Base interactions energy: -111.650 where: short stacking energy: -45.995 Base-Backbone interact. energy: 0.227 local terms energy: -61.672928 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 5.823 (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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -280.824113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.824113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.758555 (E_RNA) where: Base-Base interactions energy: -192.438 where: short stacking energy: -80.220 Base-Backbone interact. energy: -1.257 local terms energy: -92.064279 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 4.934 (S_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: 301 Temperature: 0.964286 Total energy: -273.002498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.002498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.349208 (E_RNA) where: Base-Base interactions energy: -192.898 where: short stacking energy: -82.345 Base-Backbone interact. energy: -1.436 local terms energy: -82.015049 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -268.180395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.180395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.495295 (E_RNA) where: Base-Base interactions energy: -185.572 where: short stacking energy: -74.702 Base-Backbone interact. energy: -0.432 local terms energy: -87.490611 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -4.546 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -256.003895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.003895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.305625 (E_RNA) where: Base-Base interactions energy: -170.341 where: short stacking energy: -81.459 Base-Backbone interact. energy: 1.012 local terms energy: -90.976440 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -232.965785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.965785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.480315 (E_RNA) where: Base-Base interactions energy: -150.579 where: short stacking energy: -64.110 Base-Backbone interact. energy: -0.031 local terms energy: -85.870488 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -198.013177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.013177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.210512 (E_RNA) where: Base-Base interactions energy: -123.309 where: short stacking energy: -57.863 Base-Backbone interact. energy: -0.347 local terms energy: -78.554690 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -173.436391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.436391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.439968 (E_RNA) where: Base-Base interactions energy: -104.990 where: short stacking energy: -55.988 Base-Backbone interact. energy: -0.260 local terms energy: -73.190924 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -166.442174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.442174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.143265 (E_RNA) where: Base-Base interactions energy: -110.958 where: short stacking energy: -54.182 Base-Backbone interact. energy: 0.096 local terms energy: -60.281820 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -6.179 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -288.212422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.212422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.316329 (E_RNA) where: Base-Base interactions energy: -201.402 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.528 local terms energy: -91.386347 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -278.184554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.184554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.916175 (E_RNA) where: Base-Base interactions energy: -184.374 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.833 local terms energy: -96.709765 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -279.078193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.078193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.221968 (E_RNA) where: Base-Base interactions energy: -189.686 where: short stacking energy: -73.674 Base-Backbone interact. energy: -0.537 local terms energy: -94.999363 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -254.372970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.372970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.549652 (E_RNA) where: Base-Base interactions energy: -162.954 where: short stacking energy: -71.827 Base-Backbone interact. energy: -0.040 local terms energy: -95.555147 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -226.476322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.476322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.868527 (E_RNA) where: Base-Base interactions energy: -149.166 where: short stacking energy: -74.622 Base-Backbone interact. energy: 0.721 local terms energy: -82.423175 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 4.392 (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: 8 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -209.684169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.684169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.999183 (E_RNA) where: Base-Base interactions energy: -138.649 where: short stacking energy: -58.709 Base-Backbone interact. energy: 3.264 local terms energy: -79.614375 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -169.334495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.334495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.468795 (E_RNA) where: Base-Base interactions energy: -110.460 where: short stacking energy: -46.673 Base-Backbone interact. energy: -0.965 local terms energy: -62.043950 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -8.885 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -146.707751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.707751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.771011 (E_RNA) where: Base-Base interactions energy: -98.228 where: short stacking energy: -48.878 Base-Backbone interact. energy: -0.223 local terms energy: -55.319957 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: 1.410 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -291.188874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.188874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.727013 (E_RNA) where: Base-Base interactions energy: -202.993 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.668 local terms energy: -95.066239 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -295.153261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.153261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.727124 (E_RNA) where: Base-Base interactions energy: -197.564 where: short stacking energy: -91.226 Base-Backbone interact. energy: -0.794 local terms energy: -103.369657 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 6.574 (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: 6 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -267.295302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.295302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.601756 (E_RNA) where: Base-Base interactions energy: -178.437 where: short stacking energy: -83.013 Base-Backbone interact. energy: -0.595 local terms energy: -92.570052 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 4.306 (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: 303 Temperature: 1.092857 Total energy: -268.235227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.235227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.896067 (E_RNA) where: Base-Base interactions energy: -187.219 where: short stacking energy: -91.578 Base-Backbone interact. energy: -0.185 local terms energy: -84.491584 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 3.661 (S_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: 303 Temperature: 1.157143 Total energy: -225.569760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.569760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.649041 (E_RNA) where: Base-Base interactions energy: -165.815 where: short stacking energy: -61.477 Base-Backbone interact. energy: -0.376 local terms energy: -65.457921 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -205.560380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.560380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.585812 (E_RNA) where: Base-Base interactions energy: -140.956 where: short stacking energy: -63.478 Base-Backbone interact. energy: -0.300 local terms energy: -70.329706 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -175.050610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.050610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.302984 (E_RNA) where: Base-Base interactions energy: -115.461 where: short stacking energy: -44.643 Base-Backbone interact. energy: -0.279 local terms energy: -63.563223 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: 0.659 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -170.902880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.902880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.381523 (E_RNA) where: Base-Base interactions energy: -111.015 where: short stacking energy: -44.963 Base-Backbone interact. energy: -0.240 local terms energy: -65.126721 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -290.908843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.908843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.115270 (E_RNA) where: Base-Base interactions energy: -196.175 where: short stacking energy: -79.813 Base-Backbone interact. energy: -0.228 local terms energy: -100.712330 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -293.043283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.043283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.164881 (E_RNA) where: Base-Base interactions energy: -200.181 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.710 local terms energy: -97.273513 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -259.407473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.407473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.243393 (E_RNA) where: Base-Base interactions energy: -173.501 where: short stacking energy: -82.873 Base-Backbone interact. energy: 0.402 local terms energy: -89.144026 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -21.790 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -250.223527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.223527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.694333 (E_RNA) where: Base-Base interactions energy: -177.724 where: short stacking energy: -77.830 Base-Backbone interact. energy: 3.234 local terms energy: -81.204051 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 5.471 (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: 4 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -213.426682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.426682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.912805 (E_RNA) where: Base-Base interactions energy: -147.679 where: short stacking energy: -70.179 Base-Backbone interact. energy: -0.531 local terms energy: -72.702061 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 7.486 (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: 8 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -182.290830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.290830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.990340 (E_RNA) where: Base-Base interactions energy: -128.255 where: short stacking energy: -54.388 Base-Backbone interact. energy: -0.419 local terms energy: -61.316294 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -2.881 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 7.700 (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: 1 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -162.284860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.284860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.043419 (E_RNA) where: Base-Base interactions energy: -110.629 where: short stacking energy: -42.782 Base-Backbone interact. energy: 1.680 local terms energy: -59.094482 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -149.076350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.076350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.263886 (E_RNA) where: Base-Base interactions energy: -98.963 where: short stacking energy: -43.383 Base-Backbone interact. energy: -1.690 local terms energy: -53.611003 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -286.134034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.134034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.356230 (E_RNA) where: Base-Base interactions energy: -197.233 where: short stacking energy: -88.382 Base-Backbone interact. energy: -1.394 local terms energy: -93.729088 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 6.222 (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: 5 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -289.681150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.681150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.230778 (E_RNA) where: Base-Base interactions energy: -197.970 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.625 local terms energy: -96.636179 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 5.550 (S_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: 305 Temperature: 1.028571 Total energy: -244.060578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.060578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.198350 (E_RNA) where: Base-Base interactions energy: -159.856 where: short stacking energy: -71.300 Base-Backbone interact. energy: -0.676 local terms energy: -85.666060 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 2.138 (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: 4 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -224.933408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.933408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.078819 (E_RNA) where: Base-Base interactions energy: -151.905 where: short stacking energy: -72.787 Base-Backbone interact. energy: 0.113 local terms energy: -82.286225 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 9.145 (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: 6 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -261.208697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.208697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.495767 (E_RNA) where: Base-Base interactions energy: -184.415 where: short stacking energy: -79.754 Base-Backbone interact. energy: -1.359 local terms energy: -80.721167 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -185.484728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.484728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.772108 (E_RNA) where: Base-Base interactions energy: -120.052 where: short stacking energy: -49.562 Base-Backbone interact. energy: -1.053 local terms energy: -74.666884 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -166.536942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.536942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.996480 (E_RNA) where: Base-Base interactions energy: -102.030 where: short stacking energy: -33.371 Base-Backbone interact. energy: -0.190 local terms energy: -69.776390 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -138.498265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.498265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.773031 (E_RNA) where: Base-Base interactions energy: -82.874 where: short stacking energy: -28.716 Base-Backbone interact. energy: -0.551 local terms energy: -64.348003 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 9.275 (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: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -284.276220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.276220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.109495 (E_RNA) where: Base-Base interactions energy: -195.721 where: short stacking energy: -87.770 Base-Backbone interact. energy: -1.079 local terms energy: -95.309571 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -25.634 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -287.510649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.510649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.342004 (E_RNA) where: Base-Base interactions energy: -194.256 where: short stacking energy: -83.043 Base-Backbone interact. energy: -1.223 local terms energy: -96.862930 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 4.831 (S_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: 306 Temperature: 1.028571 Total energy: -260.256613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.256613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.688031 (E_RNA) where: Base-Base interactions energy: -182.735 where: short stacking energy: -83.008 Base-Backbone interact. energy: -0.167 local terms energy: -81.785765 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 4.431 (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: 4 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -234.392530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.392530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.985643 (E_RNA) where: Base-Base interactions energy: -171.765 where: short stacking energy: -68.895 Base-Backbone interact. energy: -0.529 local terms energy: -71.691570 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 9.593 (S_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: 306 Temperature: 1.157143 Total energy: -259.539688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.539688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.081137 (E_RNA) where: Base-Base interactions energy: -183.179 where: short stacking energy: -80.438 Base-Backbone interact. energy: -1.384 local terms energy: -79.517324 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 4.541 (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: 8 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -177.087877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.087877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.432554 (E_RNA) where: Base-Base interactions energy: -118.086 where: short stacking energy: -41.895 Base-Backbone interact. energy: -0.956 local terms energy: -68.390259 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 10.345 (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: 1 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -189.394693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.394693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.073717 (E_RNA) where: Base-Base interactions energy: -116.263 where: short stacking energy: -41.063 Base-Backbone interact. energy: 0.849 local terms energy: -82.659759 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -144.422229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.422229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.197544 (E_RNA) where: Base-Base interactions energy: -90.676 where: short stacking energy: -41.189 Base-Backbone interact. energy: -0.285 local terms energy: -65.237227 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 11.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -273.918353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.918353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.526578 (E_RNA) where: Base-Base interactions energy: -176.556 where: short stacking energy: -86.938 Base-Backbone interact. energy: -0.383 local terms energy: -101.587660 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 4.608 (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: 7 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -265.587556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.587556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.639701 (E_RNA) where: Base-Base interactions energy: -175.217 where: short stacking energy: -81.387 Base-Backbone interact. energy: 0.252 local terms energy: -95.674620 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -281.374192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.374192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.855170 (E_RNA) where: Base-Base interactions energy: -196.303 where: short stacking energy: -88.860 Base-Backbone interact. energy: -0.501 local terms energy: -91.050691 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 6.481 (S_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: 307 Temperature: 1.092857 Total energy: -277.981004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.981004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.113971 (E_RNA) where: Base-Base interactions energy: -187.872 where: short stacking energy: -87.562 Base-Backbone interact. energy: -1.161 local terms energy: -96.080480 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -230.020149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.020149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.125610 (E_RNA) where: Base-Base interactions energy: -169.971 where: short stacking energy: -75.178 Base-Backbone interact. energy: -0.291 local terms energy: -68.863789 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 9.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -183.419429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.419429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.769275 (E_RNA) where: Base-Base interactions energy: -127.144 where: short stacking energy: -54.201 Base-Backbone interact. energy: -0.019 local terms energy: -65.606169 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 9.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -173.063923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.063923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.379125 (E_RNA) where: Base-Base interactions energy: -124.722 where: short stacking energy: -51.722 Base-Backbone interact. energy: 0.815 local terms energy: -56.472597 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -10.397 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -154.669771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.669771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.476269 (E_RNA) where: Base-Base interactions energy: -98.010 where: short stacking energy: -41.699 Base-Backbone interact. energy: -0.598 local terms energy: -66.868707 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 10.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -279.191471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.191471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.058663 (E_RNA) where: Base-Base interactions energy: -186.333 where: short stacking energy: -93.241 Base-Backbone interact. energy: -0.397 local terms energy: -99.328667 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -269.904247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.904247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.612281 (E_RNA) where: Base-Base interactions energy: -183.978 where: short stacking energy: -80.813 Base-Backbone interact. energy: -0.687 local terms energy: -89.947268 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 4.708 (S_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: 308 Temperature: 1.028571 Total energy: -284.838884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.838884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.123323 (E_RNA) where: Base-Base interactions energy: -189.987 where: short stacking energy: -83.623 Base-Backbone interact. energy: -1.010 local terms energy: -97.126256 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -274.155297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.155297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.372998 (E_RNA) where: Base-Base interactions energy: -182.677 where: short stacking energy: -82.893 Base-Backbone interact. energy: -0.680 local terms energy: -96.016474 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 5.218 (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: 4 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -234.551370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.551370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.621923 (E_RNA) where: Base-Base interactions energy: -161.871 where: short stacking energy: -63.151 Base-Backbone interact. energy: -0.586 local terms energy: -77.164614 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -200.149008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.149008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.806871 (E_RNA) where: Base-Base interactions energy: -133.281 where: short stacking energy: -61.591 Base-Backbone interact. energy: -0.108 local terms energy: -74.417384 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -158.161127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.161127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.933881 (E_RNA) where: Base-Base interactions energy: -103.422 where: short stacking energy: -44.433 Base-Backbone interact. energy: 0.886 local terms energy: -64.398332 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -188.257892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.257892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.872450 (E_RNA) where: Base-Base interactions energy: -129.273 where: short stacking energy: -56.490 Base-Backbone interact. energy: -0.511 local terms energy: -69.089097 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -11.250 Dist. restrs. and SS energy: 10.615 (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: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -281.492722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.492722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.340307 (E_RNA) where: Base-Base interactions energy: -187.289 where: short stacking energy: -88.434 Base-Backbone interact. energy: 0.940 local terms energy: -101.990995 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 6.848 (S_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: 309 Temperature: 0.964286 Total energy: -288.912602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.912602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.152729 (E_RNA) where: Base-Base interactions energy: -199.396 where: short stacking energy: -94.106 Base-Backbone interact. energy: -1.515 local terms energy: -91.241750 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 3.240 (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: 5 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -274.298549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.298549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.592021 (E_RNA) where: Base-Base interactions energy: -186.554 where: short stacking energy: -87.411 Base-Backbone interact. energy: -0.659 local terms energy: -90.379331 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 3.293 (S_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: 309 Temperature: 1.092857 Total energy: -271.445174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.445174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.753105 (E_RNA) where: Base-Base interactions energy: -175.016 where: short stacking energy: -79.702 Base-Backbone interact. energy: -0.537 local terms energy: -101.200395 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 5.308 (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: 4 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -223.877867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.877867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.782224 (E_RNA) where: Base-Base interactions energy: -158.692 where: short stacking energy: -69.874 Base-Backbone interact. energy: 0.517 local terms energy: -68.607991 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -15.658 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: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -189.441391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.441391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.050411 (E_RNA) where: Base-Base interactions energy: -125.970 where: short stacking energy: -58.385 Base-Backbone interact. energy: -0.044 local terms energy: -68.035885 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -11.108 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -137.332919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.332919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.983768 (E_RNA) where: Base-Base interactions energy: -90.325 where: short stacking energy: -42.587 Base-Backbone interact. energy: -0.749 local terms energy: -61.910473 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 15.651 (S_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: 309 Temperature: 1.350000 Total energy: -177.967828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.967828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.548901 (E_RNA) where: Base-Base interactions energy: -115.743 where: short stacking energy: -38.094 Base-Backbone interact. energy: -0.411 local terms energy: -68.394991 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 6.581 (S_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: 310 Temperature: 0.900000 Total energy: -296.522674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.522674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.885338 (E_RNA) where: Base-Base interactions energy: -198.866 where: short stacking energy: -95.253 Base-Backbone interact. energy: -1.070 local terms energy: -98.950151 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 2.363 (S_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: 0.964286 Total energy: -273.885392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.885392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.014206 (E_RNA) where: Base-Base interactions energy: -187.862 where: short stacking energy: -84.100 Base-Backbone interact. energy: -0.346 local terms energy: -91.806944 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -279.890769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.890769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.256173 (E_RNA) where: Base-Base interactions energy: -191.201 where: short stacking energy: -85.778 Base-Backbone interact. energy: -1.241 local terms energy: -93.813534 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -266.458060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.458060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.638227 (E_RNA) where: Base-Base interactions energy: -171.605 where: short stacking energy: -79.972 Base-Backbone interact. energy: -0.611 local terms energy: -98.422641 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -218.200349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.200349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.839753 (E_RNA) where: Base-Base interactions energy: -143.645 where: short stacking energy: -64.283 Base-Backbone interact. energy: -0.368 local terms energy: -77.826240 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 3.639 (S_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: 310 Temperature: 1.221429 Total energy: -236.788765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.788765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.963447 (E_RNA) where: Base-Base interactions energy: -165.910 where: short stacking energy: -70.712 Base-Backbone interact. energy: -0.441 local terms energy: -75.612184 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -9.156 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -194.805871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.805871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.059129 (E_RNA) where: Base-Base interactions energy: -136.833 where: short stacking energy: -52.197 Base-Backbone interact. energy: -0.356 local terms energy: -61.869983 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 4.253 (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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -183.895033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.895033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.314098 (E_RNA) where: Base-Base interactions energy: -110.902 where: short stacking energy: -56.419 Base-Backbone interact. energy: -0.321 local terms energy: -81.091515 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -289.059101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.059101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.575638 (E_RNA) where: Base-Base interactions energy: -197.091 where: short stacking energy: -89.708 Base-Backbone interact. energy: -0.930 local terms energy: -94.554857 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -22.176 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: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -278.148281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.148281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.494292 (E_RNA) where: Base-Base interactions energy: -186.746 where: short stacking energy: -85.431 Base-Backbone interact. energy: -0.689 local terms energy: -94.059263 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 3.346 (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: 2 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -279.306059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.306059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.616834 (E_RNA) where: Base-Base interactions energy: -191.384 where: short stacking energy: -88.207 Base-Backbone interact. energy: -0.791 local terms energy: -91.442179 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 4.311 (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: 5 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -262.449693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.449693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.873128 (E_RNA) where: Base-Base interactions energy: -189.529 where: short stacking energy: -86.378 Base-Backbone interact. energy: 0.904 local terms energy: -81.248123 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 7.423 (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: 1 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -206.518637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.518637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.310664 (E_RNA) where: Base-Base interactions energy: -132.070 where: short stacking energy: -59.893 Base-Backbone interact. energy: -1.671 local terms energy: -77.570294 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 4.792 (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: 4 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -235.383488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.383488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.395688 (E_RNA) where: Base-Base interactions energy: -159.498 where: short stacking energy: -73.483 Base-Backbone interact. energy: -0.322 local terms energy: -78.576517 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -205.568947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.568947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.211203 (E_RNA) where: Base-Base interactions energy: -139.039 where: short stacking energy: -63.743 Base-Backbone interact. energy: 1.173 local terms energy: -72.345373 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 4.642 (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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -172.875746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.875746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.875895 (E_RNA) where: Base-Base interactions energy: -105.398 where: short stacking energy: -41.083 Base-Backbone interact. energy: -0.225 local terms energy: -72.253108 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -279.359010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.359010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.047085 (E_RNA) where: Base-Base interactions energy: -189.879 where: short stacking energy: -88.112 Base-Backbone interact. energy: -0.753 local terms energy: -93.415083 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 4.688 (S_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: 312 Temperature: 0.964286 Total energy: -284.068405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.068405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.670102 (E_RNA) where: Base-Base interactions energy: -198.692 where: short stacking energy: -92.687 Base-Backbone interact. energy: -1.519 local terms energy: -88.459306 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 4.602 (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: 2 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -280.087919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.087919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.105199 (E_RNA) where: Base-Base interactions energy: -186.473 where: short stacking energy: -79.058 Base-Backbone interact. energy: -1.200 local terms energy: -95.432171 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -23.134 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: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -264.970782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.970782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.898745 (E_RNA) where: Base-Base interactions energy: -184.742 where: short stacking energy: -73.201 Base-Backbone interact. energy: 0.120 local terms energy: -84.276721 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 3.928 (S_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: 312 Temperature: 1.157143 Total energy: -227.707673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.707673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.725846 (E_RNA) where: Base-Base interactions energy: -145.383 where: short stacking energy: -65.441 Base-Backbone interact. energy: -0.613 local terms energy: -84.728938 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -18.605 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -213.930279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.930279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.598799 (E_RNA) where: Base-Base interactions energy: -146.107 where: short stacking energy: -64.972 Base-Backbone interact. energy: -0.130 local terms energy: -74.361469 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -192.166496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.166496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.566487 (E_RNA) where: Base-Base interactions energy: -125.443 where: short stacking energy: -48.532 Base-Backbone interact. energy: -0.963 local terms energy: -75.160641 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -10.221 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -214.385372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.385372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.506472 (E_RNA) where: Base-Base interactions energy: -147.624 where: short stacking energy: -67.935 Base-Backbone interact. energy: -0.871 local terms energy: -70.011642 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -1.817 tors. eta vs tors. theta energy: -15.132 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: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -283.428973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.428973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.557354 (E_RNA) where: Base-Base interactions energy: -190.057 where: short stacking energy: -88.768 Base-Backbone interact. energy: -0.738 local terms energy: -97.762509 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 5.128 (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: 313 Temperature: 0.964286 Total energy: -277.217021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.217021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.367692 (E_RNA) where: Base-Base interactions energy: -191.882 where: short stacking energy: -86.466 Base-Backbone interact. energy: -0.902 local terms energy: -89.583804 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -279.040487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.040487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.953875 (E_RNA) where: Base-Base interactions energy: -195.228 where: short stacking energy: -84.802 Base-Backbone interact. energy: -0.699 local terms energy: -88.026607 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -254.402637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.402637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.626154 (E_RNA) where: Base-Base interactions energy: -174.715 where: short stacking energy: -78.319 Base-Backbone interact. energy: -0.849 local terms energy: -84.062148 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -231.113500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.113500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.334693 (E_RNA) where: Base-Base interactions energy: -160.354 where: short stacking energy: -78.937 Base-Backbone interact. energy: -0.450 local terms energy: -72.530915 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -15.584 Dist. restrs. and SS energy: 2.221 (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: 3 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -195.952851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.952851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.566748 (E_RNA) where: Base-Base interactions energy: -122.528 where: short stacking energy: -49.818 Base-Backbone interact. energy: -0.606 local terms energy: -79.432888 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -214.643426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.643426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.005489 (E_RNA) where: Base-Base interactions energy: -144.988 where: short stacking energy: -65.364 Base-Backbone interact. energy: -0.115 local terms energy: -76.902410 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 7.362 (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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -194.633914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.633914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.045967 (E_RNA) where: Base-Base interactions energy: -137.937 where: short stacking energy: -54.062 Base-Backbone interact. energy: -0.361 local terms energy: -61.748357 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -7.140 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -12.341 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: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -286.866443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.866443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.735334 (E_RNA) where: Base-Base interactions energy: -188.429 where: short stacking energy: -81.021 Base-Backbone interact. energy: -0.678 local terms energy: -103.628323 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 5.869 (S_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: 314 Temperature: 0.964286 Total energy: -270.028199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.028199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.987565 (E_RNA) where: Base-Base interactions energy: -183.424 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.285 local terms energy: -91.278198 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -269.383113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.383113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.655004 (E_RNA) where: Base-Base interactions energy: -183.140 where: short stacking energy: -76.297 Base-Backbone interact. energy: -0.739 local terms energy: -90.775824 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 5.272 (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: 6 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -256.951209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.951209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.543393 (E_RNA) where: Base-Base interactions energy: -174.873 where: short stacking energy: -70.904 Base-Backbone interact. energy: 0.214 local terms energy: -85.884444 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 3.592 (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: 4 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -215.309386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.309386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.214957 (E_RNA) where: Base-Base interactions energy: -146.390 where: short stacking energy: -58.389 Base-Backbone interact. energy: -0.776 local terms energy: -74.048750 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 5.906 (S_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: 314 Temperature: 1.221429 Total energy: -187.338425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.338425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.061342 (E_RNA) where: Base-Base interactions energy: -121.194 where: short stacking energy: -41.758 Base-Backbone interact. energy: -1.627 local terms energy: -74.240033 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 9.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -212.164392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.164392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.649704 (E_RNA) where: Base-Base interactions energy: -139.177 where: short stacking energy: -58.797 Base-Backbone interact. energy: -0.182 local terms energy: -82.289947 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -193.750085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.750085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.559576 (E_RNA) where: Base-Base interactions energy: -146.310 where: short stacking energy: -52.808 Base-Backbone interact. energy: -1.051 local terms energy: -51.198518 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -9.454 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -285.350458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.350458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.730347 (E_RNA) where: Base-Base interactions energy: -190.966 where: short stacking energy: -87.284 Base-Backbone interact. energy: -0.567 local terms energy: -101.197022 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 7.380 (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: 5 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -271.992157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.992157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.270081 (E_RNA) where: Base-Base interactions energy: -184.472 where: short stacking energy: -75.242 Base-Backbone interact. energy: -0.617 local terms energy: -91.181933 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 4.278 (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: 7 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -280.222028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.222028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.302400 (E_RNA) where: Base-Base interactions energy: -182.983 where: short stacking energy: -85.026 Base-Backbone interact. energy: -0.569 local terms energy: -101.750733 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -265.728126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.728126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.110301 (E_RNA) where: Base-Base interactions energy: -188.882 where: short stacking energy: -78.108 Base-Backbone interact. energy: -1.576 local terms energy: -80.652192 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 5.382 (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: 4 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -214.253509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.253509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.758123 (E_RNA) where: Base-Base interactions energy: -156.834 where: short stacking energy: -63.641 Base-Backbone interact. energy: -0.593 local terms energy: -61.330985 where: bonds (distance) C4'-P energy: -5.930 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 4.505 (S_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: 315 Temperature: 1.221429 Total energy: -209.777076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.777076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.969453 (E_RNA) where: Base-Base interactions energy: -154.228 where: short stacking energy: -55.788 Base-Backbone interact. energy: 1.279 local terms energy: -65.020431 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 8.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -199.220048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.220048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.414531 (E_RNA) where: Base-Base interactions energy: -129.030 where: short stacking energy: -61.139 Base-Backbone interact. energy: -0.071 local terms energy: -77.313631 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -170.355761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.355761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.781848 (E_RNA) where: Base-Base interactions energy: -101.362 where: short stacking energy: -41.087 Base-Backbone interact. energy: -0.652 local terms energy: -73.767027 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -266.253049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.253049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.450690 (E_RNA) where: Base-Base interactions energy: -185.581 where: short stacking energy: -79.869 Base-Backbone interact. energy: -0.741 local terms energy: -85.127949 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -264.121603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.121603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.991723 (E_RNA) where: Base-Base interactions energy: -173.903 where: short stacking energy: -76.924 Base-Backbone interact. energy: -0.354 local terms energy: -94.734694 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 4.870 (S_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: 316 Temperature: 1.028571 Total energy: -274.500917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.500917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.470408 (E_RNA) where: Base-Base interactions energy: -198.198 where: short stacking energy: -80.471 Base-Backbone interact. energy: -1.381 local terms energy: -81.891909 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -263.461588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.461588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.542447 (E_RNA) where: Base-Base interactions energy: -175.178 where: short stacking energy: -81.498 Base-Backbone interact. energy: -0.934 local terms energy: -93.430906 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -218.837362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.837362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.702966 (E_RNA) where: Base-Base interactions energy: -162.634 where: short stacking energy: -54.223 Base-Backbone interact. energy: -1.068 local terms energy: -63.000841 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 7.866 (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: 316 Temperature: 1.221429 Total energy: -222.439187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.439187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.202257 (E_RNA) where: Base-Base interactions energy: -147.351 where: short stacking energy: -71.908 Base-Backbone interact. energy: -0.230 local terms energy: -81.620945 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -198.348287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.348287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.673610 (E_RNA) where: Base-Base interactions energy: -128.065 where: short stacking energy: -58.095 Base-Backbone interact. energy: -0.388 local terms energy: -74.220788 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -172.864578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.864578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.986341 (E_RNA) where: Base-Base interactions energy: -116.630 where: short stacking energy: -46.733 Base-Backbone interact. energy: -0.364 local terms energy: -64.992495 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -277.197499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.197499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.228730 (E_RNA) where: Base-Base interactions energy: -184.839 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.618 local terms energy: -96.771152 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 5.031 (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: 6 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -286.066266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.066266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.129657 (E_RNA) where: Base-Base interactions energy: -201.838 where: short stacking energy: -87.916 Base-Backbone interact. energy: 0.466 local terms energy: -89.757881 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -261.765480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.765480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.591248 (E_RNA) where: Base-Base interactions energy: -184.354 where: short stacking energy: -77.181 Base-Backbone interact. energy: -1.354 local terms energy: -81.882644 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -261.781701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.781701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.153492 (E_RNA) where: Base-Base interactions energy: -169.145 where: short stacking energy: -80.470 Base-Backbone interact. energy: -0.790 local terms energy: -95.218429 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 3.372 (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: 1 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -221.085553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.085553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.131495 (E_RNA) where: Base-Base interactions energy: -154.248 where: short stacking energy: -64.702 Base-Backbone interact. energy: -0.632 local terms energy: -73.251330 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -207.756507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.756507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.564798 (E_RNA) where: Base-Base interactions energy: -139.751 where: short stacking energy: -58.061 Base-Backbone interact. energy: -0.227 local terms energy: -76.587218 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 8.808 (S_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: 317 Temperature: 1.285714 Total energy: -231.847576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.847576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.109078 (E_RNA) where: Base-Base interactions energy: -154.513 where: short stacking energy: -64.390 Base-Backbone interact. energy: -1.120 local terms energy: -80.476314 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -154.099221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.099221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.666377 (E_RNA) where: Base-Base interactions energy: -92.106 where: short stacking energy: -40.032 Base-Backbone interact. energy: -1.713 local terms energy: -67.847074 where: bonds (distance) C4'-P energy: -7.752 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 7.567 (S_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: 318 Temperature: 0.900000 Total energy: -290.667305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.667305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.269895 (E_RNA) where: Base-Base interactions energy: -196.223 where: short stacking energy: -86.976 Base-Backbone interact. energy: -0.501 local terms energy: -99.546372 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -284.540541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.540541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.508100 (E_RNA) where: Base-Base interactions energy: -191.132 where: short stacking energy: -91.576 Base-Backbone interact. energy: 0.569 local terms energy: -98.944914 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 4.968 (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: 7 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -265.537190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.537190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.300833 (E_RNA) where: Base-Base interactions energy: -172.868 where: short stacking energy: -77.833 Base-Backbone interact. energy: 0.505 local terms energy: -96.938091 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 3.764 (S_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: 318 Temperature: 1.092857 Total energy: -263.487987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.487987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.895817 (E_RNA) where: Base-Base interactions energy: -186.213 where: short stacking energy: -74.342 Base-Backbone interact. energy: -0.699 local terms energy: -81.982882 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 5.408 (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: 1 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -218.195459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.195459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.301997 (E_RNA) where: Base-Base interactions energy: -144.824 where: short stacking energy: -56.657 Base-Backbone interact. energy: 0.109 local terms energy: -83.586587 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 10.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -206.024454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.024454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.056567 (E_RNA) where: Base-Base interactions energy: -134.882 where: short stacking energy: -61.086 Base-Backbone interact. energy: -0.004 local terms energy: -78.169965 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -216.984269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.984269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.825046 (E_RNA) where: Base-Base interactions energy: -147.582 where: short stacking energy: -66.155 Base-Backbone interact. energy: -0.545 local terms energy: -72.698529 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 3.841 (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: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -155.464144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.464144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.166398 (E_RNA) where: Base-Base interactions energy: -107.337 where: short stacking energy: -44.407 Base-Backbone interact. energy: -1.056 local terms energy: -55.774156 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 8.702 (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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -291.876688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.876688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.006485 (E_RNA) where: Base-Base interactions energy: -211.693 where: short stacking energy: -90.760 Base-Backbone interact. energy: -0.015 local terms energy: -85.298852 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -257.677152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.677152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.486510 (E_RNA) where: Base-Base interactions energy: -170.758 where: short stacking energy: -77.055 Base-Backbone interact. energy: 0.963 local terms energy: -91.691852 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 3.809 (S_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: 319 Temperature: 1.028571 Total energy: -264.643897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.643897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.936546 (E_RNA) where: Base-Base interactions energy: -173.098 where: short stacking energy: -79.659 Base-Backbone interact. energy: -0.907 local terms energy: -93.930926 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -258.547021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.547021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.322224 (E_RNA) where: Base-Base interactions energy: -179.548 where: short stacking energy: -75.119 Base-Backbone interact. energy: 0.910 local terms energy: -83.683756 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -231.112683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.112683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.242313 (E_RNA) where: Base-Base interactions energy: -154.685 where: short stacking energy: -63.414 Base-Backbone interact. energy: -0.771 local terms energy: -83.786702 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -201.184771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.184771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.362478 (E_RNA) where: Base-Base interactions energy: -137.237 where: short stacking energy: -51.730 Base-Backbone interact. energy: 0.430 local terms energy: -68.555419 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -206.466587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.466587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.233324 (E_RNA) where: Base-Base interactions energy: -143.055 where: short stacking energy: -66.609 Base-Backbone interact. energy: -0.042 local terms energy: -67.135906 where: bonds (distance) C4'-P energy: -5.286 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -20.065 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: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -164.767281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.767281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.423210 (E_RNA) where: Base-Base interactions energy: -106.412 where: short stacking energy: -43.718 Base-Backbone interact. energy: -0.789 local terms energy: -62.221858 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 4.656 (S_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: 320 Temperature: 0.900000 Total energy: -288.328694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.328694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.722576 (E_RNA) where: Base-Base interactions energy: -195.684 where: short stacking energy: -88.191 Base-Backbone interact. energy: -0.667 local terms energy: -97.372119 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -264.324668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.324668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.726559 (E_RNA) where: Base-Base interactions energy: -177.471 where: short stacking energy: -76.825 Base-Backbone interact. energy: -1.049 local terms energy: -89.206165 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 3.402 (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: 5 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -267.863599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.863599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.326765 (E_RNA) where: Base-Base interactions energy: -182.698 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.679 local terms energy: -87.949473 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 3.463 (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: 7 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -252.940779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.940779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.170707 (E_RNA) where: Base-Base interactions energy: -169.494 where: short stacking energy: -83.899 Base-Backbone interact. energy: -0.775 local terms energy: -85.902331 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -22.967 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: 1 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -227.458048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.458048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.170636 (E_RNA) where: Base-Base interactions energy: -146.436 where: short stacking energy: -72.776 Base-Backbone interact. energy: -0.120 local terms energy: -88.614291 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 7.713 (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: 4 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -216.802285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.802285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.456413 (E_RNA) where: Base-Base interactions energy: -138.578 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.010 local terms energy: -80.868424 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -11.619 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: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -202.983581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.983581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.689873 (E_RNA) where: Base-Base interactions energy: -135.879 where: short stacking energy: -63.418 Base-Backbone interact. energy: 0.237 local terms energy: -74.047418 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 6.706 (S_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: 320 Temperature: 1.350000 Total energy: -164.728709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.728709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.474530 (E_RNA) where: Base-Base interactions energy: -103.760 where: short stacking energy: -53.071 Base-Backbone interact. energy: -0.107 local terms energy: -68.608103 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 7.746 (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: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -295.028101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.028101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.827645 (E_RNA) where: Base-Base interactions energy: -207.405 where: short stacking energy: -88.897 Base-Backbone interact. energy: -0.234 local terms energy: -92.188953 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 4.800 (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: 2 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -268.451233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.451233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.118339 (E_RNA) where: Base-Base interactions energy: -179.657 where: short stacking energy: -77.819 Base-Backbone interact. energy: -0.555 local terms energy: -91.906865 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -279.944604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.944604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.814841 (E_RNA) where: Base-Base interactions energy: -187.249 where: short stacking energy: -78.014 Base-Backbone interact. energy: -0.697 local terms energy: -96.868787 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 4.870 (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: 7 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -236.100065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.100065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.992502 (E_RNA) where: Base-Base interactions energy: -154.188 where: short stacking energy: -76.515 Base-Backbone interact. energy: -0.979 local terms energy: -84.824796 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 3.892 (S_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: 321 Temperature: 1.157143 Total energy: -216.452327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.452327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.007322 (E_RNA) where: Base-Base interactions energy: -156.173 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.040 local terms energy: -70.793568 where: bonds (distance) C4'-P energy: -8.563 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 10.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -224.981300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.981300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.860558 (E_RNA) where: Base-Base interactions energy: -142.186 where: short stacking energy: -65.754 Base-Backbone interact. energy: -0.877 local terms energy: -85.796954 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 3.879 (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: 4 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -236.565335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.565335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.019942 (E_RNA) where: Base-Base interactions energy: -158.992 where: short stacking energy: -69.994 Base-Backbone interact. energy: -0.270 local terms energy: -80.757822 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -10.846 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 3.455 (S_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: 321 Temperature: 1.350000 Total energy: -180.373521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.373521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.888093 (E_RNA) where: Base-Base interactions energy: -106.672 where: short stacking energy: -47.168 Base-Backbone interact. energy: -0.144 local terms energy: -77.071181 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -300.132932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.132932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.334470 (E_RNA) where: Base-Base interactions energy: -206.397 where: short stacking energy: -81.747 Base-Backbone interact. energy: -0.714 local terms energy: -98.222695 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -268.410909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.410909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.072784 (E_RNA) where: Base-Base interactions energy: -179.986 where: short stacking energy: -78.839 Base-Backbone interact. energy: -0.199 local terms energy: -92.887793 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 4.662 (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: 5 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -257.424379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.424379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.304674 (E_RNA) where: Base-Base interactions energy: -177.475 where: short stacking energy: -74.152 Base-Backbone interact. energy: -0.739 local terms energy: -83.091378 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -241.377613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.377613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.964756 (E_RNA) where: Base-Base interactions energy: -155.106 where: short stacking energy: -66.023 Base-Backbone interact. energy: -0.533 local terms energy: -89.325986 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 3.587 (S_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: 322 Temperature: 1.157143 Total energy: -216.611091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.611091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.937805 (E_RNA) where: Base-Base interactions energy: -137.940 where: short stacking energy: -65.596 Base-Backbone interact. energy: 0.882 local terms energy: -86.879829 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -208.884648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.884648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.036126 (E_RNA) where: Base-Base interactions energy: -135.866 where: short stacking energy: -47.343 Base-Backbone interact. energy: -0.223 local terms energy: -82.947058 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 10.151 (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: 322 Temperature: 1.285714 Total energy: -220.564438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.564438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.675911 (E_RNA) where: Base-Base interactions energy: -154.892 where: short stacking energy: -64.426 Base-Backbone interact. energy: -1.789 local terms energy: -70.994548 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -174.285433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.285433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.757001 (E_RNA) where: Base-Base interactions energy: -137.216 where: short stacking energy: -53.034 Base-Backbone interact. energy: 1.316 local terms energy: -43.857226 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -8.264 flat angles C4'-P-C4' energy: -8.072 flat angles P-C4'-P energy: -1.777 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 5.472 (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: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -285.201209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.201209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.906539 (E_RNA) where: Base-Base interactions energy: -192.618 where: short stacking energy: -81.475 Base-Backbone interact. energy: -0.729 local terms energy: -94.560195 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 2.705 (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: 5 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -262.136269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.136269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.866834 (E_RNA) where: Base-Base interactions energy: -181.607 where: short stacking energy: -80.627 Base-Backbone interact. energy: -1.113 local terms energy: -86.146883 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -270.039349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.039349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.621611 (E_RNA) where: Base-Base interactions energy: -180.785 where: short stacking energy: -79.598 Base-Backbone interact. energy: -0.264 local terms energy: -93.573244 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 4.582 (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: 323 Temperature: 1.092857 Total energy: -240.169798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.169798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.202083 (E_RNA) where: Base-Base interactions energy: -162.492 where: short stacking energy: -72.932 Base-Backbone interact. energy: 0.944 local terms energy: -82.653790 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 4.032 (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: 7 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -245.333591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.333591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.159222 (E_RNA) where: Base-Base interactions energy: -173.470 where: short stacking energy: -72.629 Base-Backbone interact. energy: -0.221 local terms energy: -76.468084 where: bonds (distance) C4'-P energy: -8.775 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 4.826 (S_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: 323 Temperature: 1.221429 Total energy: -225.602748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.602748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.109187 (E_RNA) where: Base-Base interactions energy: -151.473 where: short stacking energy: -66.677 Base-Backbone interact. energy: 2.290 local terms energy: -81.926835 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 5.506 (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: 1 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -219.139326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.139326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.234941 (E_RNA) where: Base-Base interactions energy: -154.481 where: short stacking energy: -66.276 Base-Backbone interact. energy: -0.100 local terms energy: -77.653777 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 13.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -169.688415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.688415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.684814 (E_RNA) where: Base-Base interactions energy: -106.079 where: short stacking energy: -52.802 Base-Backbone interact. energy: -0.061 local terms energy: -67.545173 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 3.996 (S_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: 324 Temperature: 0.900000 Total energy: -286.050790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.050790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.822861 (E_RNA) where: Base-Base interactions energy: -205.262 where: short stacking energy: -80.909 Base-Backbone interact. energy: 0.988 local terms energy: -86.549038 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -269.215788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.215788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.107244 (E_RNA) where: Base-Base interactions energy: -185.354 where: short stacking energy: -81.297 Base-Backbone interact. energy: 0.714 local terms energy: -88.467650 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -272.459819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.459819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.076353 (E_RNA) where: Base-Base interactions energy: -186.886 where: short stacking energy: -74.604 Base-Backbone interact. energy: -0.309 local terms energy: -88.880945 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 3.617 (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: 3 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -239.276575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.276575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.103674 (E_RNA) where: Base-Base interactions energy: -152.936 where: short stacking energy: -73.432 Base-Backbone interact. energy: -0.344 local terms energy: -89.823388 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -254.464843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.464843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.647953 (E_RNA) where: Base-Base interactions energy: -168.568 where: short stacking energy: -73.459 Base-Backbone interact. energy: -0.481 local terms energy: -89.598939 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 4.183 (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: 4 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -217.947088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.947088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.600276 (E_RNA) where: Base-Base interactions energy: -153.773 where: short stacking energy: -76.599 Base-Backbone interact. energy: -1.137 local terms energy: -66.690621 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -195.053002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.053002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.177394 (E_RNA) where: Base-Base interactions energy: -138.714 where: short stacking energy: -59.934 Base-Backbone interact. energy: -0.101 local terms energy: -65.363096 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -142.354394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.354394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.113982 (E_RNA) where: Base-Base interactions energy: -99.939 where: short stacking energy: -49.880 Base-Backbone interact. energy: -0.712 local terms energy: -49.462668 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -293.132603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.132603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.711573 (E_RNA) where: Base-Base interactions energy: -204.731 where: short stacking energy: -87.068 Base-Backbone interact. energy: -0.213 local terms energy: -93.767346 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 5.579 (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: 325 Temperature: 0.964286 Total energy: -281.054421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.054421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.484549 (E_RNA) where: Base-Base interactions energy: -197.885 where: short stacking energy: -86.156 Base-Backbone interact. energy: -0.489 local terms energy: -86.111023 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -19.178 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -279.335504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.335504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.202163 (E_RNA) where: Base-Base interactions energy: -194.479 where: short stacking energy: -91.338 Base-Backbone interact. energy: -0.506 local terms energy: -87.217178 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 2.867 (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: 7 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -264.033361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.033361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.255539 (E_RNA) where: Base-Base interactions energy: -174.580 where: short stacking energy: -83.788 Base-Backbone interact. energy: -0.398 local terms energy: -92.277122 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 3.222 (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: 325 Temperature: 1.157143 Total energy: -232.882734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.882734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.609106 (E_RNA) where: Base-Base interactions energy: -154.961 where: short stacking energy: -66.473 Base-Backbone interact. energy: -0.072 local terms energy: -81.575831 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 3.726 (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: 1 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -212.780852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.780852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.010270 (E_RNA) where: Base-Base interactions energy: -146.332 where: short stacking energy: -62.756 Base-Backbone interact. energy: -0.204 local terms energy: -77.475081 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 11.229 (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: 4 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -200.824142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.824142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.129283 (E_RNA) where: Base-Base interactions energy: -140.574 where: short stacking energy: -58.859 Base-Backbone interact. energy: 0.692 local terms energy: -64.247344 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -12.615 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -136.133075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.133075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.965856 (E_RNA) where: Base-Base interactions energy: -89.230 where: short stacking energy: -40.994 Base-Backbone interact. energy: 0.798 local terms energy: -57.534593 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -10.015 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 9.833 (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: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -273.890574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.890574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.104751 (E_RNA) where: Base-Base interactions energy: -187.301 where: short stacking energy: -84.003 Base-Backbone interact. energy: -0.569 local terms energy: -90.234593 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 4.214 (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: 326 Temperature: 0.964286 Total energy: -281.371578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.371578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.597724 (E_RNA) where: Base-Base interactions energy: -196.570 where: short stacking energy: -82.345 Base-Backbone interact. energy: -0.300 local terms energy: -89.728205 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -280.062000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.062000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.152081 (E_RNA) where: Base-Base interactions energy: -186.783 where: short stacking energy: -87.512 Base-Backbone interact. energy: -0.593 local terms energy: -95.775973 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -254.639588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.639588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.993779 (E_RNA) where: Base-Base interactions energy: -171.642 where: short stacking energy: -79.683 Base-Backbone interact. energy: -0.594 local terms energy: -86.757353 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 4.354 (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: 3 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -230.330091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.330091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.616371 (E_RNA) where: Base-Base interactions energy: -154.476 where: short stacking energy: -75.952 Base-Backbone interact. energy: 0.677 local terms energy: -79.817725 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -9.000 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -197.152036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.152036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.377387 (E_RNA) where: Base-Base interactions energy: -142.258 where: short stacking energy: -60.472 Base-Backbone interact. energy: 0.394 local terms energy: -68.512742 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 13.225 (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: 4 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -213.069896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.069896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.930739 (E_RNA) where: Base-Base interactions energy: -131.939 where: short stacking energy: -48.156 Base-Backbone interact. energy: -0.151 local terms energy: -84.840171 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 3.861 (S_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: 326 Temperature: 1.350000 Total energy: -139.007835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.007835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.342350 (E_RNA) where: Base-Base interactions energy: -80.200 where: short stacking energy: -37.453 Base-Backbone interact. energy: 0.294 local terms energy: -64.436543 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 5.335 (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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -285.158583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.158583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.937559 (E_RNA) where: Base-Base interactions energy: -192.714 where: short stacking energy: -75.626 Base-Backbone interact. energy: -0.637 local terms energy: -95.586364 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -276.651309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.651309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.432014 (E_RNA) where: Base-Base interactions energy: -195.320 where: short stacking energy: -77.203 Base-Backbone interact. energy: -0.893 local terms energy: -84.219644 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 3.781 (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: 6 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -272.670209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.670209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.435640 (E_RNA) where: Base-Base interactions energy: -184.414 where: short stacking energy: -77.719 Base-Backbone interact. energy: -0.905 local terms energy: -94.116432 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 6.765 (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: 7 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -254.293679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.293679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.189146 (E_RNA) where: Base-Base interactions energy: -169.274 where: short stacking energy: -75.033 Base-Backbone interact. energy: -2.155 local terms energy: -86.760501 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 3.895 (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: 3 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -214.366294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.366294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.145794 (E_RNA) where: Base-Base interactions energy: -144.561 where: short stacking energy: -61.501 Base-Backbone interact. energy: -1.013 local terms energy: -72.571799 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -12.979 Dist. restrs. and SS energy: 3.779 (S_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: 327 Temperature: 1.221429 Total energy: -201.822875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.822875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.415174 (E_RNA) where: Base-Base interactions energy: -135.849 where: short stacking energy: -63.152 Base-Backbone interact. energy: -0.259 local terms energy: -71.307656 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -198.825392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.825392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.470630 (E_RNA) where: Base-Base interactions energy: -137.890 where: short stacking energy: -49.021 Base-Backbone interact. energy: -1.065 local terms energy: -68.515669 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 8.645 (S_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: 327 Temperature: 1.350000 Total energy: -166.696357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.696357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.255075 (E_RNA) where: Base-Base interactions energy: -111.088 where: short stacking energy: -46.652 Base-Backbone interact. energy: -1.102 local terms energy: -61.064555 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 6.559 (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: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -288.942124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.942124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.801877 (E_RNA) where: Base-Base interactions energy: -197.871 where: short stacking energy: -86.306 Base-Backbone interact. energy: -0.620 local terms energy: -94.310756 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 3.860 (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: 5 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -283.066557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.066557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.696166 (E_RNA) where: Base-Base interactions energy: -190.363 where: short stacking energy: -92.559 Base-Backbone interact. energy: -1.567 local terms energy: -94.766476 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 3.630 (S_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: 328 Temperature: 1.028571 Total energy: -264.607192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.607192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.846451 (E_RNA) where: Base-Base interactions energy: -187.195 where: short stacking energy: -71.544 Base-Backbone interact. energy: -0.890 local terms energy: -81.761169 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 5.239 (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: 7 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -242.389654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.389654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.939617 (E_RNA) where: Base-Base interactions energy: -166.698 where: short stacking energy: -68.433 Base-Backbone interact. energy: 1.870 local terms energy: -82.111297 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -219.487559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.487559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.790354 (E_RNA) where: Base-Base interactions energy: -151.068 where: short stacking energy: -61.621 Base-Backbone interact. energy: -0.505 local terms energy: -71.217196 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -203.212402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.212402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.576232 (E_RNA) where: Base-Base interactions energy: -125.354 where: short stacking energy: -59.330 Base-Backbone interact. energy: -1.145 local terms energy: -83.077965 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 6.364 (S_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: 328 Temperature: 1.285714 Total energy: -175.236362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.236362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.154492 (E_RNA) where: Base-Base interactions energy: -106.715 where: short stacking energy: -49.323 Base-Backbone interact. energy: -0.387 local terms energy: -75.053244 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 6.918 (S_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: 328 Temperature: 1.350000 Total energy: -196.774367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.774367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.180985 (E_RNA) where: Base-Base interactions energy: -138.417 where: short stacking energy: -58.808 Base-Backbone interact. energy: 0.628 local terms energy: -65.392512 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -9.367 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -11.291 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -281.211864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.211864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.147116 (E_RNA) where: Base-Base interactions energy: -192.595 where: short stacking energy: -85.957 Base-Backbone interact. energy: -1.120 local terms energy: -91.432961 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -287.476981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.476981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.456463 (E_RNA) where: Base-Base interactions energy: -189.537 where: short stacking energy: -89.778 Base-Backbone interact. energy: -0.630 local terms energy: -101.289213 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 3.979 (S_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: 329 Temperature: 1.028571 Total energy: -276.051839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.051839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.616880 (E_RNA) where: Base-Base interactions energy: -187.664 where: short stacking energy: -74.753 Base-Backbone interact. energy: -0.414 local terms energy: -92.538943 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -18.132 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -236.753460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.753460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.657279 (E_RNA) where: Base-Base interactions energy: -156.483 where: short stacking energy: -55.293 Base-Backbone interact. energy: -0.400 local terms energy: -82.774185 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -16.567 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: 7 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -232.789698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.789698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.613394 (E_RNA) where: Base-Base interactions energy: -164.434 where: short stacking energy: -71.251 Base-Backbone interact. energy: 0.267 local terms energy: -71.446343 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -12.998 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: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -204.330576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.330576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.658228 (E_RNA) where: Base-Base interactions energy: -129.009 where: short stacking energy: -63.271 Base-Backbone interact. energy: -0.026 local terms energy: -80.623524 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -16.151 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -160.009049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.009049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.515647 (E_RNA) where: Base-Base interactions energy: -102.337 where: short stacking energy: -40.751 Base-Backbone interact. energy: -0.506 local terms energy: -64.672800 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 7.507 (S_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: 329 Temperature: 1.350000 Total energy: -176.657936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.657936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.411135 (E_RNA) where: Base-Base interactions energy: -119.023 where: short stacking energy: -54.737 Base-Backbone interact. energy: -0.361 local terms energy: -64.027157 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -9.935 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -293.106826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.106826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.521299 (E_RNA) where: Base-Base interactions energy: -195.900 where: short stacking energy: -90.692 Base-Backbone interact. energy: -0.867 local terms energy: -99.754657 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -279.939115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.939115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.108749 (E_RNA) where: Base-Base interactions energy: -191.002 where: short stacking energy: -78.791 Base-Backbone interact. energy: -1.224 local terms energy: -91.882702 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -254.017954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.017954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.793692 (E_RNA) where: Base-Base interactions energy: -167.887 where: short stacking energy: -70.593 Base-Backbone interact. energy: 0.326 local terms energy: -89.233325 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 2.776 (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: 6 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -262.591812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.591812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.361432 (E_RNA) where: Base-Base interactions energy: -181.262 where: short stacking energy: -59.797 Base-Backbone interact. energy: -0.159 local terms energy: -84.941054 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -10.104 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 3.770 (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: 3 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -207.718777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.718777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.192930 (E_RNA) where: Base-Base interactions energy: -140.677 where: short stacking energy: -64.639 Base-Backbone interact. energy: -0.738 local terms energy: -69.778169 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 3.474 (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: 330 Temperature: 1.221429 Total energy: -208.802365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.802365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.892095 (E_RNA) where: Base-Base interactions energy: -145.198 where: short stacking energy: -69.521 Base-Backbone interact. energy: -0.760 local terms energy: -65.934847 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 3.090 (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: 330 Temperature: 1.285714 Total energy: -184.775235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.775235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.944119 (E_RNA) where: Base-Base interactions energy: -126.177 where: short stacking energy: -47.285 Base-Backbone interact. energy: -0.509 local terms energy: -63.257785 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 5.169 (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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -159.067644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.067644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.565316 (E_RNA) where: Base-Base interactions energy: -100.718 where: short stacking energy: -47.583 Base-Backbone interact. energy: -0.696 local terms energy: -62.151312 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -2.102 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 4.498 (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: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -296.881025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.881025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.521552 (E_RNA) where: Base-Base interactions energy: -205.560 where: short stacking energy: -88.832 Base-Backbone interact. energy: -0.297 local terms energy: -94.665334 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -277.141228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.141228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.748639 (E_RNA) where: Base-Base interactions energy: -187.163 where: short stacking energy: -84.463 Base-Backbone interact. energy: -2.349 local terms energy: -91.236021 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -235.782751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.782751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.064120 (E_RNA) where: Base-Base interactions energy: -154.603 where: short stacking energy: -69.171 Base-Backbone interact. energy: -1.116 local terms energy: -83.345490 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -19.713 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: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -252.942823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.942823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.881114 (E_RNA) where: Base-Base interactions energy: -174.524 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.525 local terms energy: -82.832778 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 4.938 (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: 3 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -221.342563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.342563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.587460 (E_RNA) where: Base-Base interactions energy: -146.300 where: short stacking energy: -69.875 Base-Backbone interact. energy: -0.519 local terms energy: -79.768474 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -195.130736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.130736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.962811 (E_RNA) where: Base-Base interactions energy: -127.790 where: short stacking energy: -65.485 Base-Backbone interact. energy: -0.197 local terms energy: -71.975510 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 4.832 (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: 7 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -205.573974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.573974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.969010 (E_RNA) where: Base-Base interactions energy: -134.118 where: short stacking energy: -59.631 Base-Backbone interact. energy: -0.644 local terms energy: -77.206588 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -183.747523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.747523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.490183 (E_RNA) where: Base-Base interactions energy: -122.071 where: short stacking energy: -47.794 Base-Backbone interact. energy: -1.098 local terms energy: -65.320542 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 4.743 (S_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: 332 Temperature: 0.900000 Total energy: -283.887790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.887790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.506085 (E_RNA) where: Base-Base interactions energy: -194.990 where: short stacking energy: -82.378 Base-Backbone interact. energy: -2.119 local terms energy: -91.397017 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -285.532408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.532408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.045673 (E_RNA) where: Base-Base interactions energy: -193.846 where: short stacking energy: -84.114 Base-Backbone interact. energy: -0.506 local terms energy: -94.693471 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 3.513 (S_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: 332 Temperature: 1.028571 Total energy: -270.280825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.280825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.753201 (E_RNA) where: Base-Base interactions energy: -191.485 where: short stacking energy: -79.065 Base-Backbone interact. energy: 0.267 local terms energy: -83.535050 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -240.380314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.380314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.905195 (E_RNA) where: Base-Base interactions energy: -161.822 where: short stacking energy: -76.640 Base-Backbone interact. energy: -0.064 local terms energy: -83.019555 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 4.525 (S_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: 332 Temperature: 1.157143 Total energy: -234.758149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.758149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.470336 (E_RNA) where: Base-Base interactions energy: -153.621 where: short stacking energy: -74.459 Base-Backbone interact. energy: -0.100 local terms energy: -84.748739 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -17.893 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: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -211.823394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.823394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.732728 (E_RNA) where: Base-Base interactions energy: -141.818 where: short stacking energy: -67.646 Base-Backbone interact. energy: 0.094 local terms energy: -76.009306 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 5.909 (S_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: 332 Temperature: 1.285714 Total energy: -179.337347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.337347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.154031 (E_RNA) where: Base-Base interactions energy: -115.643 where: short stacking energy: -54.361 Base-Backbone interact. energy: -0.420 local terms energy: -69.090462 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -11.671 Dist. restrs. and SS energy: 5.817 (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: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -214.593715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.593715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.114744 (E_RNA) where: Base-Base interactions energy: -149.311 where: short stacking energy: -65.101 Base-Backbone interact. energy: 0.136 local terms energy: -71.939967 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -9.635 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 6.521 (S_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: 333 Temperature: 0.900000 Total energy: -297.888604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.888604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.743487 (E_RNA) where: Base-Base interactions energy: -207.686 where: short stacking energy: -87.555 Base-Backbone interact. energy: -1.474 local terms energy: -94.582940 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -284.574858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.574858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.930416 (E_RNA) where: Base-Base interactions energy: -196.496 where: short stacking energy: -90.339 Base-Backbone interact. energy: -0.167 local terms energy: -92.266780 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 4.356 (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: 6 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -268.835036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.835036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.186858 (E_RNA) where: Base-Base interactions energy: -183.883 where: short stacking energy: -73.767 Base-Backbone interact. energy: 0.500 local terms energy: -90.803678 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 5.352 (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: 1 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -234.473647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.473647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.876527 (E_RNA) where: Base-Base interactions energy: -163.647 where: short stacking energy: -75.921 Base-Backbone interact. energy: -0.074 local terms energy: -75.155658 where: bonds (distance) C4'-P energy: -8.038 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 4.403 (S_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: 333 Temperature: 1.157143 Total energy: -238.513151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.513151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.408762 (E_RNA) where: Base-Base interactions energy: -162.942 where: short stacking energy: -66.016 Base-Backbone interact. energy: -0.121 local terms energy: -81.345277 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 5.896 (S_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: 1.221429 Total energy: -199.851637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.851637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.293475 (E_RNA) where: Base-Base interactions energy: -129.636 where: short stacking energy: -57.491 Base-Backbone interact. energy: -0.083 local terms energy: -75.574833 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -176.614927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.614927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.335554 (E_RNA) where: Base-Base interactions energy: -118.680 where: short stacking energy: -45.037 Base-Backbone interact. energy: -0.409 local terms energy: -66.246682 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 8.721 (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: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -219.282695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.282695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.494531 (E_RNA) where: Base-Base interactions energy: -154.741 where: short stacking energy: -65.094 Base-Backbone interact. energy: -0.957 local terms energy: -69.796695 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -9.449 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -285.674276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.674276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.658651 (E_RNA) where: Base-Base interactions energy: -198.958 where: short stacking energy: -84.175 Base-Backbone interact. energy: -0.756 local terms energy: -90.944729 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -280.844701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.844701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.343224 (E_RNA) where: Base-Base interactions energy: -190.269 where: short stacking energy: -84.747 Base-Backbone interact. energy: -0.927 local terms energy: -94.147745 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 4.499 (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: 6 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -269.162749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.162749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.118807 (E_RNA) where: Base-Base interactions energy: -179.847 where: short stacking energy: -84.821 Base-Backbone interact. energy: -1.290 local terms energy: -94.981518 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -239.660553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.660553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.695865 (E_RNA) where: Base-Base interactions energy: -167.448 where: short stacking energy: -89.549 Base-Backbone interact. energy: -0.022 local terms energy: -75.225094 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 3.035 (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: 4 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -237.347131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.347131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.870173 (E_RNA) where: Base-Base interactions energy: -161.159 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.653 local terms energy: -79.058263 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 3.523 (S_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: 334 Temperature: 1.221429 Total energy: -180.345041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.345041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.048688 (E_RNA) where: Base-Base interactions energy: -124.092 where: short stacking energy: -54.908 Base-Backbone interact. energy: -0.102 local terms energy: -59.854638 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 3.704 (S_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: 334 Temperature: 1.285714 Total energy: -213.636464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.636464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.122611 (E_RNA) where: Base-Base interactions energy: -134.281 where: short stacking energy: -54.866 Base-Backbone interact. energy: -0.647 local terms energy: -85.194496 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -178.862382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.862382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.057883 (E_RNA) where: Base-Base interactions energy: -120.305 where: short stacking energy: -49.493 Base-Backbone interact. energy: 1.221 local terms energy: -63.974322 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -10.671 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -295.358671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.358671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.790222 (E_RNA) where: Base-Base interactions energy: -203.935 where: short stacking energy: -87.101 Base-Backbone interact. energy: -1.280 local terms energy: -94.575434 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -269.114023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.114023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.031475 (E_RNA) where: Base-Base interactions energy: -183.407 where: short stacking energy: -78.129 Base-Backbone interact. energy: 0.615 local terms energy: -90.239621 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -273.170495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.170495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.560293 (E_RNA) where: Base-Base interactions energy: -194.585 where: short stacking energy: -81.105 Base-Backbone interact. energy: 0.108 local terms energy: -83.083167 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -251.691040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.691040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.179767 (E_RNA) where: Base-Base interactions energy: -173.438 where: short stacking energy: -76.185 Base-Backbone interact. energy: -0.064 local terms energy: -81.677313 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 3.489 (S_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: 1.157143 Total energy: -227.837779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.837779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.772838 (E_RNA) where: Base-Base interactions energy: -163.567 where: short stacking energy: -76.182 Base-Backbone interact. energy: -0.099 local terms energy: -70.106737 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 5.935 (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: 7 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -193.660802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.660802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.027616 (E_RNA) where: Base-Base interactions energy: -128.390 where: short stacking energy: -49.725 Base-Backbone interact. energy: -1.213 local terms energy: -67.423852 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 3.367 (S_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: 335 Temperature: 1.285714 Total energy: -179.342115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.342115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.510168 (E_RNA) where: Base-Base interactions energy: -119.248 where: short stacking energy: -58.010 Base-Backbone interact. energy: -0.478 local terms energy: -63.783979 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -179.728762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.728762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.437010 (E_RNA) where: Base-Base interactions energy: -133.216 where: short stacking energy: -43.613 Base-Backbone interact. energy: 0.958 local terms energy: -55.178910 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -8.735 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 7.708 (S_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: 336 Temperature: 0.900000 Total energy: -279.474745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.474745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.366327 (E_RNA) where: Base-Base interactions energy: -195.088 where: short stacking energy: -79.518 Base-Backbone interact. energy: -0.914 local terms energy: -87.364243 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 3.892 (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: 5 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -282.462488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.462488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.003244 (E_RNA) where: Base-Base interactions energy: -190.970 where: short stacking energy: -87.451 Base-Backbone interact. energy: -1.317 local terms energy: -94.716465 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 4.541 (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: 2 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -270.756903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.756903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.013519 (E_RNA) where: Base-Base interactions energy: -191.897 where: short stacking energy: -78.342 Base-Backbone interact. energy: -1.228 local terms energy: -82.888697 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -264.136353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.136353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.052581 (E_RNA) where: Base-Base interactions energy: -178.906 where: short stacking energy: -80.328 Base-Backbone interact. energy: 1.421 local terms energy: -90.567438 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 3.916 (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: 1 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -231.358158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.358158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.958359 (E_RNA) where: Base-Base interactions energy: -152.848 where: short stacking energy: -76.631 Base-Backbone interact. energy: -0.072 local terms energy: -82.039076 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 3.600 (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: 7 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -233.595307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.595307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.050552 (E_RNA) where: Base-Base interactions energy: -156.719 where: short stacking energy: -69.857 Base-Backbone interact. energy: 0.967 local terms energy: -82.298762 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 4.455 (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: 3 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -203.350843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.350843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.236875 (E_RNA) where: Base-Base interactions energy: -134.403 where: short stacking energy: -57.541 Base-Backbone interact. energy: -0.220 local terms energy: -76.613448 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 7.886 (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: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -170.070930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.070930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.587092 (E_RNA) where: Base-Base interactions energy: -111.060 where: short stacking energy: -50.528 Base-Backbone interact. energy: 3.386 local terms energy: -66.912750 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -10.548 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -285.296287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.296287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.426368 (E_RNA) where: Base-Base interactions energy: -197.325 where: short stacking energy: -82.687 Base-Backbone interact. energy: 0.328 local terms energy: -94.428680 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -285.033208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.033208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.150650 (E_RNA) where: Base-Base interactions energy: -194.695 where: short stacking energy: -82.896 Base-Backbone interact. energy: -1.488 local terms energy: -92.968022 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 4.117 (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: 2 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -285.459597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.459597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.037771 (E_RNA) where: Base-Base interactions energy: -200.849 where: short stacking energy: -86.252 Base-Backbone interact. energy: -1.629 local terms energy: -85.559153 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -250.089269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.089269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.815848 (E_RNA) where: Base-Base interactions energy: -171.067 where: short stacking energy: -70.896 Base-Backbone interact. energy: -1.662 local terms energy: -82.086916 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 4.727 (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: 1 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -236.163800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.163800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.384194 (E_RNA) where: Base-Base interactions energy: -158.767 where: short stacking energy: -72.889 Base-Backbone interact. energy: -0.266 local terms energy: -81.350943 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -220.621752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.621752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.953362 (E_RNA) where: Base-Base interactions energy: -156.624 where: short stacking energy: -57.601 Base-Backbone interact. energy: -0.841 local terms energy: -66.488481 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -161.937123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.937123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.295418 (E_RNA) where: Base-Base interactions energy: -107.742 where: short stacking energy: -47.374 Base-Backbone interact. energy: -0.219 local terms energy: -64.333972 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -158.010172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.010172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.098751 (E_RNA) where: Base-Base interactions energy: -99.813 where: short stacking energy: -46.743 Base-Backbone interact. energy: -1.032 local terms energy: -68.253239 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -280.809985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.809985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.136841 (E_RNA) where: Base-Base interactions energy: -192.605 where: short stacking energy: -89.171 Base-Backbone interact. energy: -0.703 local terms energy: -92.829586 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 5.327 (S_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: 338 Temperature: 0.964286 Total energy: -281.061374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.061374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.479939 (E_RNA) where: Base-Base interactions energy: -194.178 where: short stacking energy: -81.526 Base-Backbone interact. energy: -1.188 local terms energy: -91.114044 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -285.641700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.641700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.597847 (E_RNA) where: Base-Base interactions energy: -197.779 where: short stacking energy: -74.467 Base-Backbone interact. energy: -0.442 local terms energy: -90.376763 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -20.705 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: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -254.578357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.578357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.343441 (E_RNA) where: Base-Base interactions energy: -171.785 where: short stacking energy: -81.676 Base-Backbone interact. energy: -0.707 local terms energy: -87.851165 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -229.054022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.054022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.915998 (E_RNA) where: Base-Base interactions energy: -151.546 where: short stacking energy: -57.133 Base-Backbone interact. energy: -1.586 local terms energy: -78.784210 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 2.862 (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: 1 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -214.376356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.376356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.625410 (E_RNA) where: Base-Base interactions energy: -140.899 where: short stacking energy: -62.196 Base-Backbone interact. energy: -0.824 local terms energy: -77.902559 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 5.249 (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: 338 Temperature: 1.285714 Total energy: -189.976338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.976338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.839949 (E_RNA) where: Base-Base interactions energy: -132.375 where: short stacking energy: -67.975 Base-Backbone interact. energy: -0.188 local terms energy: -66.276075 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -8.103 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -158.232959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.232959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.726084 (E_RNA) where: Base-Base interactions energy: -103.784 where: short stacking energy: -47.579 Base-Backbone interact. energy: 3.155 local terms energy: -62.097752 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 4.493 (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: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -291.904550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.904550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.601861 (E_RNA) where: Base-Base interactions energy: -201.369 where: short stacking energy: -89.571 Base-Backbone interact. energy: -0.560 local terms energy: -94.672951 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -287.719699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.719699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.513912 (E_RNA) where: Base-Base interactions energy: -199.777 where: short stacking energy: -91.274 Base-Backbone interact. energy: 0.544 local terms energy: -93.280945 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 4.794 (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: 6 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -254.716133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.716133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.282474 (E_RNA) where: Base-Base interactions energy: -167.032 where: short stacking energy: -81.056 Base-Backbone interact. energy: -1.966 local terms energy: -91.284844 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -246.412383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.412383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.738382 (E_RNA) where: Base-Base interactions energy: -168.844 where: short stacking energy: -74.714 Base-Backbone interact. energy: -0.582 local terms energy: -81.311980 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 4.326 (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: 7 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -219.448228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.448228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.792708 (E_RNA) where: Base-Base interactions energy: -154.821 where: short stacking energy: -64.348 Base-Backbone interact. energy: -0.488 local terms energy: -67.483454 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -8.520 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -17.692 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: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -201.631301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.631301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.993935 (E_RNA) where: Base-Base interactions energy: -129.202 where: short stacking energy: -57.106 Base-Backbone interact. energy: -0.045 local terms energy: -75.747249 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -158.886009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.886009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.882383 (E_RNA) where: Base-Base interactions energy: -100.347 where: short stacking energy: -35.041 Base-Backbone interact. energy: -0.475 local terms energy: -66.059716 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 7.996 (S_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: 339 Temperature: 1.350000 Total energy: -141.589232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.589232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.119808 (E_RNA) where: Base-Base interactions energy: -84.539 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.257 local terms energy: -61.322991 where: bonds (distance) C4'-P energy: -9.157 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -299.095713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.095713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.648214 (E_RNA) where: Base-Base interactions energy: -195.791 where: short stacking energy: -93.337 Base-Backbone interact. energy: -1.355 local terms energy: -105.501659 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 3.553 (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: 2 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -279.327995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.327995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.702460 (E_RNA) where: Base-Base interactions energy: -189.981 where: short stacking energy: -81.740 Base-Backbone interact. energy: -1.162 local terms energy: -92.559975 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 4.374 (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: 4 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -249.509573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.509573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.545452 (E_RNA) where: Base-Base interactions energy: -165.805 where: short stacking energy: -73.953 Base-Backbone interact. energy: 2.663 local terms energy: -92.402664 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -243.563303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.563303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.218651 (E_RNA) where: Base-Base interactions energy: -176.225 where: short stacking energy: -76.032 Base-Backbone interact. energy: -0.728 local terms energy: -71.265236 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 4.655 (S_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: 340 Temperature: 1.157143 Total energy: -200.966408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.966408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.517775 (E_RNA) where: Base-Base interactions energy: -140.809 where: short stacking energy: -53.732 Base-Backbone interact. energy: 0.292 local terms energy: -72.000320 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 11.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -233.878053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.878053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.236620 (E_RNA) where: Base-Base interactions energy: -155.649 where: short stacking energy: -60.227 Base-Backbone interact. energy: 1.378 local terms energy: -85.965790 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 6.359 (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: 3 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -174.829962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.829962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.278693 (E_RNA) where: Base-Base interactions energy: -115.167 where: short stacking energy: -48.443 Base-Backbone interact. energy: 2.719 local terms energy: -73.830916 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -10.599 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 11.449 (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: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -142.591808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.591808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.820994 (E_RNA) where: Base-Base interactions energy: -87.147 where: short stacking energy: -47.018 Base-Backbone interact. energy: -2.494 local terms energy: -59.179883 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -295.677474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.677474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.304779 (E_RNA) where: Base-Base interactions energy: -197.659 where: short stacking energy: -93.979 Base-Backbone interact. energy: -0.584 local terms energy: -102.062161 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -279.865227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.865227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.339638 (E_RNA) where: Base-Base interactions energy: -187.900 where: short stacking energy: -78.020 Base-Backbone interact. energy: -0.958 local terms energy: -96.481304 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 5.474 (S_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: 341 Temperature: 1.028571 Total energy: -240.392503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.392503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.642476 (E_RNA) where: Base-Base interactions energy: -166.473 where: short stacking energy: -75.971 Base-Backbone interact. energy: 1.066 local terms energy: -81.235145 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 6.250 (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: 6 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -256.615464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.615464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.002230 (E_RNA) where: Base-Base interactions energy: -176.813 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.858 local terms energy: -82.330801 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 3.387 (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: 1 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -210.703615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.703615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.122562 (E_RNA) where: Base-Base interactions energy: -139.854 where: short stacking energy: -65.328 Base-Backbone interact. energy: -0.118 local terms energy: -75.150340 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -14.528 Dist. restrs. and SS energy: 4.419 (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: 7 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -236.535664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.535664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.135361 (E_RNA) where: Base-Base interactions energy: -163.892 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.253 local terms energy: -76.990531 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -8.226 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 4.600 (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: 3 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -173.929052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.929052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.346344 (E_RNA) where: Base-Base interactions energy: -109.411 where: short stacking energy: -50.175 Base-Backbone interact. energy: 0.232 local terms energy: -72.167858 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 7.417 (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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -153.955703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.955703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.184428 (E_RNA) where: Base-Base interactions energy: -96.669 where: short stacking energy: -47.226 Base-Backbone interact. energy: -1.553 local terms energy: -63.961936 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -293.887931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.887931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.799158 (E_RNA) where: Base-Base interactions energy: -200.288 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.991 local terms energy: -99.520285 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -278.935338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.935338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.710000 (E_RNA) where: Base-Base interactions energy: -192.701 where: short stacking energy: -81.533 Base-Backbone interact. energy: 1.070 local terms energy: -91.079249 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 3.775 (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: 6 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -256.042042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.042042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.269643 (E_RNA) where: Base-Base interactions energy: -177.039 where: short stacking energy: -74.462 Base-Backbone interact. energy: -1.233 local terms energy: -81.997512 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -241.910200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.910200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.584225 (E_RNA) where: Base-Base interactions energy: -162.188 where: short stacking energy: -75.345 Base-Backbone interact. energy: -0.379 local terms energy: -85.017275 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -239.299625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.299625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.991182 (E_RNA) where: Base-Base interactions energy: -148.529 where: short stacking energy: -64.628 Base-Backbone interact. energy: -0.785 local terms energy: -95.677302 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 5.692 (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: 1 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -216.469890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.469890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.984476 (E_RNA) where: Base-Base interactions energy: -147.412 where: short stacking energy: -68.531 Base-Backbone interact. energy: 2.144 local terms energy: -75.716456 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -13.627 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -151.968238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.968238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.218396 (E_RNA) where: Base-Base interactions energy: -93.895 where: short stacking energy: -40.638 Base-Backbone interact. energy: -0.654 local terms energy: -68.669169 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 11.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -183.525863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.525863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.365082 (E_RNA) where: Base-Base interactions energy: -110.645 where: short stacking energy: -50.661 Base-Backbone interact. energy: -0.105 local terms energy: -82.614610 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 9.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -298.390827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.390827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.680994 (E_RNA) where: Base-Base interactions energy: -203.707 where: short stacking energy: -88.671 Base-Backbone interact. energy: -0.613 local terms energy: -101.361161 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -277.487942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.487942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.078771 (E_RNA) where: Base-Base interactions energy: -189.577 where: short stacking energy: -79.633 Base-Backbone interact. energy: -0.695 local terms energy: -91.806367 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 4.591 (S_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: 343 Temperature: 1.028571 Total energy: -259.986236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.986236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.888374 (E_RNA) where: Base-Base interactions energy: -183.862 where: short stacking energy: -67.498 Base-Backbone interact. energy: -0.636 local terms energy: -80.390673 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -254.069712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.069712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.139027 (E_RNA) where: Base-Base interactions energy: -172.644 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.717 local terms energy: -86.778514 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -226.286106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.286106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.644672 (E_RNA) where: Base-Base interactions energy: -151.746 where: short stacking energy: -69.868 Base-Backbone interact. energy: -0.389 local terms energy: -80.509769 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -218.580212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.580212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.537427 (E_RNA) where: Base-Base interactions energy: -151.159 where: short stacking energy: -61.973 Base-Backbone interact. energy: -0.795 local terms energy: -70.583366 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 3.957 (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: 8 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -161.321946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.321946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.193215 (E_RNA) where: Base-Base interactions energy: -108.132 where: short stacking energy: -55.880 Base-Backbone interact. energy: -0.172 local terms energy: -61.889155 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 8.871 (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: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -163.057850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.057850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.557905 (E_RNA) where: Base-Base interactions energy: -109.875 where: short stacking energy: -51.263 Base-Backbone interact. energy: -0.336 local terms energy: -59.346771 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -293.032329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.032329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.377284 (E_RNA) where: Base-Base interactions energy: -199.719 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.541 local terms energy: -98.117106 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 5.345 (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: 2 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -286.781668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.781668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.670567 (E_RNA) where: Base-Base interactions energy: -191.684 where: short stacking energy: -83.956 Base-Backbone interact. energy: -0.731 local terms energy: -99.255654 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 4.889 (S_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: 344 Temperature: 1.028571 Total energy: -260.848571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.848571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.390954 (E_RNA) where: Base-Base interactions energy: -174.801 where: short stacking energy: -72.458 Base-Backbone interact. energy: -1.073 local terms energy: -89.517102 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 4.542 (S_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: 344 Temperature: 1.092857 Total energy: -266.257291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.257291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.835657 (E_RNA) where: Base-Base interactions energy: -181.020 where: short stacking energy: -79.781 Base-Backbone interact. energy: -1.263 local terms energy: -87.552906 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 3.578 (S_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: 344 Temperature: 1.157143 Total energy: -207.097202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.097202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.872984 (E_RNA) where: Base-Base interactions energy: -143.079 where: short stacking energy: -60.308 Base-Backbone interact. energy: -0.492 local terms energy: -70.301410 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -7.929 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -226.478508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.478508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.380872 (E_RNA) where: Base-Base interactions energy: -156.983 where: short stacking energy: -69.180 Base-Backbone interact. energy: 1.494 local terms energy: -76.892449 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 5.902 (S_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: 1.285714 Total energy: -146.599977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.599977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.657537 (E_RNA) where: Base-Base interactions energy: -95.076 where: short stacking energy: -42.873 Base-Backbone interact. energy: 3.308 local terms energy: -58.889545 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -4.469 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: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -177.013238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.013238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.050992 (E_RNA) where: Base-Base interactions energy: -119.047 where: short stacking energy: -54.236 Base-Backbone interact. energy: -0.363 local terms energy: -65.640717 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -287.527094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.527094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.693705 (E_RNA) where: Base-Base interactions energy: -196.584 where: short stacking energy: -81.784 Base-Backbone interact. energy: -0.525 local terms energy: -97.584653 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -298.317142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.317142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.749593 (E_RNA) where: Base-Base interactions energy: -215.388 where: short stacking energy: -80.856 Base-Backbone interact. energy: 0.344 local terms energy: -86.704839 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 3.432 (S_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: 345 Temperature: 1.028571 Total energy: -290.704879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.704879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.263873 (E_RNA) where: Base-Base interactions energy: -199.264 where: short stacking energy: -94.273 Base-Backbone interact. energy: -1.865 local terms energy: -95.135031 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 5.559 (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: 6 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -267.466888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.466888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.940981 (E_RNA) where: Base-Base interactions energy: -180.383 where: short stacking energy: -77.533 Base-Backbone interact. energy: -0.912 local terms energy: -89.645941 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 3.474 (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: 1 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -215.274490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.274490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.112819 (E_RNA) where: Base-Base interactions energy: -144.355 where: short stacking energy: -56.218 Base-Backbone interact. energy: -0.135 local terms energy: -75.623008 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 4.838 (S_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: 345 Temperature: 1.221429 Total energy: -236.731997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.731997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.093613 (E_RNA) where: Base-Base interactions energy: -154.384 where: short stacking energy: -56.453 Base-Backbone interact. energy: -0.561 local terms energy: -89.148607 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 7.362 (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: 8 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -183.976702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.976702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.465314 (E_RNA) where: Base-Base interactions energy: -109.418 where: short stacking energy: -53.776 Base-Backbone interact. energy: -0.339 local terms energy: -82.708285 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -178.153555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.153555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.700488 (E_RNA) where: Base-Base interactions energy: -111.964 where: short stacking energy: -47.463 Base-Backbone interact. energy: -1.068 local terms energy: -79.668617 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -11.126 Dist. restrs. and SS energy: 14.547 (S_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: 346 Temperature: 0.900000 Total energy: -299.850087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.850087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.706332 (E_RNA) where: Base-Base interactions energy: -210.236 where: short stacking energy: -89.534 Base-Backbone interact. energy: 0.010 local terms energy: -95.480652 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 5.856 (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: 5 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -274.728544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.728544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.220356 (E_RNA) where: Base-Base interactions energy: -177.659 where: short stacking energy: -76.900 Base-Backbone interact. energy: -1.269 local terms energy: -100.291818 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -26.811 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: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -273.400157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.400157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.807429 (E_RNA) where: Base-Base interactions energy: -180.579 where: short stacking energy: -74.983 Base-Backbone interact. energy: -0.818 local terms energy: -96.410274 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -276.725627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.725627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.025477 (E_RNA) where: Base-Base interactions energy: -192.897 where: short stacking energy: -95.442 Base-Backbone interact. energy: -0.330 local terms energy: -88.797874 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 5.300 (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: 4 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -245.894092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.894092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.719635 (E_RNA) where: Base-Base interactions energy: -170.484 where: short stacking energy: -75.316 Base-Backbone interact. energy: 1.389 local terms energy: -79.624339 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 2.826 (S_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: 346 Temperature: 1.221429 Total energy: -209.975706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.975706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.433432 (E_RNA) where: Base-Base interactions energy: -146.495 where: short stacking energy: -47.488 Base-Backbone interact. energy: -0.549 local terms energy: -65.389170 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -12.489 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -170.895440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.895440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.998326 (E_RNA) where: Base-Base interactions energy: -117.987 where: short stacking energy: -47.643 Base-Backbone interact. energy: 0.397 local terms energy: -62.408642 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 9.103 (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: 346 Temperature: 1.350000 Total energy: -183.938778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.938778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.640121 (E_RNA) where: Base-Base interactions energy: -115.493 where: short stacking energy: -52.895 Base-Backbone interact. energy: -0.991 local terms energy: -76.156263 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -294.536743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.536743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.382945 (E_RNA) where: Base-Base interactions energy: -194.624 where: short stacking energy: -84.451 Base-Backbone interact. energy: -0.700 local terms energy: -103.058591 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 3.846 (S_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: 347 Temperature: 0.964286 Total energy: -284.120721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.120721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.652975 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -82.728 Base-Backbone interact. energy: -1.113 local terms energy: -88.912152 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -270.095324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.095324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.196801 (E_RNA) where: Base-Base interactions energy: -189.422 where: short stacking energy: -91.543 Base-Backbone interact. energy: -0.953 local terms energy: -86.821572 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -271.428791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.428791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.621874 (E_RNA) where: Base-Base interactions energy: -184.385 where: short stacking energy: -87.066 Base-Backbone interact. energy: -1.797 local terms energy: -90.439906 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -236.909368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.909368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.299857 (E_RNA) where: Base-Base interactions energy: -148.862 where: short stacking energy: -58.663 Base-Backbone interact. energy: -0.566 local terms energy: -91.871825 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 4.390 (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: 3 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -194.956576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.956576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.033458 (E_RNA) where: Base-Base interactions energy: -134.634 where: short stacking energy: -59.718 Base-Backbone interact. energy: -1.425 local terms energy: -64.974240 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -9.890 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -204.289556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.289556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.704231 (E_RNA) where: Base-Base interactions energy: -144.752 where: short stacking energy: -54.281 Base-Backbone interact. energy: -0.594 local terms energy: -65.357682 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -166.263837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.263837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.071985 (E_RNA) where: Base-Base interactions energy: -108.441 where: short stacking energy: -48.036 Base-Backbone interact. energy: -0.285 local terms energy: -64.345607 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 6.808 (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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -289.688926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.688926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.352240 (E_RNA) where: Base-Base interactions energy: -204.595 where: short stacking energy: -90.723 Base-Backbone interact. energy: -0.925 local terms energy: -87.832837 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 3.663 (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: 6 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -279.114702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.114702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.491526 (E_RNA) where: Base-Base interactions energy: -192.816 where: short stacking energy: -77.902 Base-Backbone interact. energy: -1.147 local terms energy: -87.528509 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -22.023 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: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -268.539724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.539724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.346947 (E_RNA) where: Base-Base interactions energy: -179.014 where: short stacking energy: -89.362 Base-Backbone interact. energy: -0.333 local terms energy: -94.999743 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 5.807 (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: 5 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -265.762823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.762823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.509258 (E_RNA) where: Base-Base interactions energy: -181.252 where: short stacking energy: -92.458 Base-Backbone interact. energy: 0.306 local terms energy: -90.563066 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -24.361 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: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -243.233630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.233630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.156671 (E_RNA) where: Base-Base interactions energy: -162.223 where: short stacking energy: -75.137 Base-Backbone interact. energy: -0.658 local terms energy: -85.275882 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -192.442731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.442731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.477237 (E_RNA) where: Base-Base interactions energy: -136.587 where: short stacking energy: -52.135 Base-Backbone interact. energy: -0.177 local terms energy: -60.713308 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 5.035 (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: 1 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -197.989446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.989446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.571129 (E_RNA) where: Base-Base interactions energy: -147.334 where: short stacking energy: -54.689 Base-Backbone interact. energy: 3.332 local terms energy: -56.569431 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -166.314799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.314799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.923190 (E_RNA) where: Base-Base interactions energy: -113.045 where: short stacking energy: -50.371 Base-Backbone interact. energy: -0.755 local terms energy: -62.123103 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -10.829 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -284.346735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.346735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.531979 (E_RNA) where: Base-Base interactions energy: -193.857 where: short stacking energy: -72.467 Base-Backbone interact. energy: 0.539 local terms energy: -94.214087 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -279.630622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.630622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.183044 (E_RNA) where: Base-Base interactions energy: -186.088 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.522 local terms energy: -97.573347 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 4.552 (S_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: 349 Temperature: 1.028571 Total energy: -263.892938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.892938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.409588 (E_RNA) where: Base-Base interactions energy: -181.651 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.243 local terms energy: -87.515628 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 5.517 (S_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: 349 Temperature: 1.092857 Total energy: -253.208504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.208504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.945239 (E_RNA) where: Base-Base interactions energy: -169.957 where: short stacking energy: -82.353 Base-Backbone interact. energy: -0.735 local terms energy: -88.253464 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 5.737 (S_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: 349 Temperature: 1.157143 Total energy: -247.925615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.925615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.353741 (E_RNA) where: Base-Base interactions energy: -160.100 where: short stacking energy: -64.524 Base-Backbone interact. energy: -1.517 local terms energy: -92.736612 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 6.428 (S_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: 349 Temperature: 1.221429 Total energy: -226.446199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.446199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.990538 (E_RNA) where: Base-Base interactions energy: -150.089 where: short stacking energy: -69.253 Base-Backbone interact. energy: -0.310 local terms energy: -79.592316 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 3.544 (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: 3 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -190.260391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.260391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.805836 (E_RNA) where: Base-Base interactions energy: -133.578 where: short stacking energy: -52.444 Base-Backbone interact. energy: 0.756 local terms energy: -61.983935 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -4.205 Dist. restrs. and SS energy: 4.545 (S_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: 349 Temperature: 1.350000 Total energy: -163.338566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.338566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.017979 (E_RNA) where: Base-Base interactions energy: -104.918 where: short stacking energy: -47.322 Base-Backbone interact. energy: -0.304 local terms energy: -64.796162 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -289.358000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.358000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.607613 (E_RNA) where: Base-Base interactions energy: -199.662 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.754 local terms energy: -93.191207 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 4.250 (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: 2 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -286.157874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.157874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.290132 (E_RNA) where: Base-Base interactions energy: -199.157 where: short stacking energy: -87.627 Base-Backbone interact. energy: -0.620 local terms energy: -89.513088 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -261.717419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.717419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.128670 (E_RNA) where: Base-Base interactions energy: -172.708 where: short stacking energy: -82.249 Base-Backbone interact. energy: 0.218 local terms energy: -94.639350 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -266.815076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.815076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.272577 (E_RNA) where: Base-Base interactions energy: -181.734 where: short stacking energy: -75.939 Base-Backbone interact. energy: -0.405 local terms energy: -88.134034 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 3.458 (S_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: 350 Temperature: 1.157143 Total energy: -245.851982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.851982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.449038 (E_RNA) where: Base-Base interactions energy: -170.319 where: short stacking energy: -66.191 Base-Backbone interact. energy: -0.221 local terms energy: -80.909596 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 5.597 (S_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: 350 Temperature: 1.221429 Total energy: -224.498448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.498448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.373774 (E_RNA) where: Base-Base interactions energy: -145.567 where: short stacking energy: -63.625 Base-Backbone interact. energy: -0.657 local terms energy: -83.149487 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 4.875 (S_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: 350 Temperature: 1.285714 Total energy: -181.671329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.671329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.421461 (E_RNA) where: Base-Base interactions energy: -119.322 where: short stacking energy: -42.615 Base-Backbone interact. energy: -0.336 local terms energy: -67.763123 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -184.800746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.800746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.224080 (E_RNA) where: Base-Base interactions energy: -128.692 where: short stacking energy: -63.796 Base-Backbone interact. energy: -0.199 local terms energy: -66.333402 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 10.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -294.524752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.524752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.813837 (E_RNA) where: Base-Base interactions energy: -213.355 where: short stacking energy: -95.849 Base-Backbone interact. energy: -0.550 local terms energy: -85.908841 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 5.289 (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: 2 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -277.154863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.154863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.663435 (E_RNA) where: Base-Base interactions energy: -184.088 where: short stacking energy: -82.130 Base-Backbone interact. energy: 0.453 local terms energy: -97.028609 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 3.509 (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: 5 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -283.392082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.639511 (E_RNA) where: Base-Base interactions energy: -190.002 where: short stacking energy: -85.192 Base-Backbone interact. energy: -0.790 local terms energy: -97.847021 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -259.558562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.558562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.550763 (E_RNA) where: Base-Base interactions energy: -174.051 where: short stacking energy: -74.153 Base-Backbone interact. energy: -1.106 local terms energy: -88.393143 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 3.992 (S_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: 351 Temperature: 1.157143 Total energy: -234.705199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.705199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.427636 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -69.802 Base-Backbone interact. energy: -1.785 local terms energy: -71.434748 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 5.722 (S_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: 351 Temperature: 1.221429 Total energy: -197.709481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.709481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.789571 (E_RNA) where: Base-Base interactions energy: -140.459 where: short stacking energy: -54.497 Base-Backbone interact. energy: -0.641 local terms energy: -59.689886 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -192.199575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.199575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.992414 (E_RNA) where: Base-Base interactions energy: -133.951 where: short stacking energy: -57.383 Base-Backbone interact. energy: -0.946 local terms energy: -62.094596 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 4.793 (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: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -182.642518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.642518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.963276 (E_RNA) where: Base-Base interactions energy: -127.608 where: short stacking energy: -57.654 Base-Backbone interact. energy: 1.727 local terms energy: -65.081879 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 8.321 (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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -298.294364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.294364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.488859 (E_RNA) where: Base-Base interactions energy: -212.005 where: short stacking energy: -89.540 Base-Backbone interact. energy: -0.479 local terms energy: -91.004803 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 5.194 (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: 6 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -282.857263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.857263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.208627 (E_RNA) where: Base-Base interactions energy: -195.340 where: short stacking energy: -83.901 Base-Backbone interact. energy: -0.971 local terms energy: -91.897888 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -261.975399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.975399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.982038 (E_RNA) where: Base-Base interactions energy: -171.636 where: short stacking energy: -77.987 Base-Backbone interact. energy: -1.050 local terms energy: -95.296366 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -279.636476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.636476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.892822 (E_RNA) where: Base-Base interactions energy: -185.381 where: short stacking energy: -85.626 Base-Backbone interact. energy: -1.492 local terms energy: -99.020054 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 6.256 (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: 1 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -218.123884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.123884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.370510 (E_RNA) where: Base-Base interactions energy: -154.518 where: short stacking energy: -72.548 Base-Backbone interact. energy: 2.056 local terms energy: -72.909074 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 7.247 (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: 4 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -235.406092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.406092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.638530 (E_RNA) where: Base-Base interactions energy: -158.836 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.876 local terms energy: -80.926810 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -185.768116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.768116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.107422 (E_RNA) where: Base-Base interactions energy: -120.687 where: short stacking energy: -50.457 Base-Backbone interact. energy: -1.032 local terms energy: -70.388010 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 6.339 (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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -177.103854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.103854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.919965 (E_RNA) where: Base-Base interactions energy: -126.771 where: short stacking energy: -53.852 Base-Backbone interact. energy: -0.537 local terms energy: -54.612300 where: bonds (distance) C4'-P energy: -4.543 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -295.580911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.580911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.966153 (E_RNA) where: Base-Base interactions energy: -206.736 where: short stacking energy: -90.477 Base-Backbone interact. energy: -0.807 local terms energy: -94.423420 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 6.385 (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: 7 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -274.748230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.748230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.136637 (E_RNA) where: Base-Base interactions energy: -181.815 where: short stacking energy: -85.960 Base-Backbone interact. energy: -0.359 local terms energy: -95.962858 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 3.388 (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: 6 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -268.844500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.844500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.546106 (E_RNA) where: Base-Base interactions energy: -185.729 where: short stacking energy: -82.626 Base-Backbone interact. energy: -0.791 local terms energy: -86.025764 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 3.702 (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: 5 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -257.897529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.897529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.764806 (E_RNA) where: Base-Base interactions energy: -187.129 where: short stacking energy: -82.809 Base-Backbone interact. energy: -1.232 local terms energy: -75.403602 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 5.867 (S_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: 353 Temperature: 1.157143 Total energy: -217.395768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.395768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.187117 (E_RNA) where: Base-Base interactions energy: -136.530 where: short stacking energy: -62.451 Base-Backbone interact. energy: -0.480 local terms energy: -87.177413 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 6.791 (S_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: 353 Temperature: 1.221429 Total energy: -197.241295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.241295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.413525 (E_RNA) where: Base-Base interactions energy: -136.254 where: short stacking energy: -55.181 Base-Backbone interact. energy: 0.379 local terms energy: -67.538783 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -222.172027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.172027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.140756 (E_RNA) where: Base-Base interactions energy: -144.388 where: short stacking energy: -69.192 Base-Backbone interact. energy: -0.318 local terms energy: -82.435411 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -187.410382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.410382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.051014 (E_RNA) where: Base-Base interactions energy: -121.633 where: short stacking energy: -52.449 Base-Backbone interact. energy: -0.375 local terms energy: -69.043111 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 3.641 (S_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: 354 Temperature: 0.900000 Total energy: -295.656115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.656115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.041454 (E_RNA) where: Base-Base interactions energy: -201.565 where: short stacking energy: -89.513 Base-Backbone interact. energy: -1.229 local terms energy: -98.248154 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 5.385 (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: 7 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -269.285713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.285713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.912717 (E_RNA) where: Base-Base interactions energy: -178.172 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.460 local terms energy: -95.280413 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 4.627 (S_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: 354 Temperature: 1.028571 Total energy: -272.727277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.727277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.330149 (E_RNA) where: Base-Base interactions energy: -190.243 where: short stacking energy: -88.526 Base-Backbone interact. energy: -1.597 local terms energy: -87.490499 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 6.603 (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: 5 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -250.415952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.415952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.497017 (E_RNA) where: Base-Base interactions energy: -175.941 where: short stacking energy: -78.010 Base-Backbone interact. energy: -0.438 local terms energy: -81.117959 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -198.390906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.390906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.929898 (E_RNA) where: Base-Base interactions energy: -134.462 where: short stacking energy: -54.450 Base-Backbone interact. energy: -1.147 local terms energy: -70.320206 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 7.539 (S_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: 354 Temperature: 1.221429 Total energy: -234.614615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.614615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.319360 (E_RNA) where: Base-Base interactions energy: -171.738 where: short stacking energy: -81.727 Base-Backbone interact. energy: 1.410 local terms energy: -71.991807 where: bonds (distance) C4'-P energy: -1.951 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 7.705 (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: 4 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -214.493993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.493993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.686397 (E_RNA) where: Base-Base interactions energy: -142.021 where: short stacking energy: -64.110 Base-Backbone interact. energy: -0.391 local terms energy: -77.273766 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 5.192 (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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -162.224564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.224564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.140591 (E_RNA) where: Base-Base interactions energy: -103.296 where: short stacking energy: -37.915 Base-Backbone interact. energy: 2.802 local terms energy: -65.645805 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -9.363 Dist. restrs. and SS energy: 3.916 (S_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: 355 Temperature: 0.900000 Total energy: -286.995610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.995610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.278231 (E_RNA) where: Base-Base interactions energy: -196.679 where: short stacking energy: -79.891 Base-Backbone interact. energy: 0.505 local terms energy: -96.104521 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 5.283 (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: 355 Temperature: 0.964286 Total energy: -272.109257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.109257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.987513 (E_RNA) where: Base-Base interactions energy: -181.169 where: short stacking energy: -82.488 Base-Backbone interact. energy: -0.336 local terms energy: -93.481818 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 2.878 (S_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: 355 Temperature: 1.028571 Total energy: -274.057496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.057496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.801366 (E_RNA) where: Base-Base interactions energy: -191.728 where: short stacking energy: -87.534 Base-Backbone interact. energy: -0.635 local terms energy: -85.438844 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 3.744 (S_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: 355 Temperature: 1.092857 Total energy: -261.515645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.515645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.282291 (E_RNA) where: Base-Base interactions energy: -191.420 where: short stacking energy: -87.949 Base-Backbone interact. energy: -1.854 local terms energy: -74.008352 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 5.767 (S_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: 355 Temperature: 1.157143 Total energy: -212.096055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.096055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.855411 (E_RNA) where: Base-Base interactions energy: -137.723 where: short stacking energy: -58.115 Base-Backbone interact. energy: -0.105 local terms energy: -80.027519 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 5.759 (S_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: 355 Temperature: 1.221429 Total energy: -244.041341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.041341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.709641 (E_RNA) where: Base-Base interactions energy: -166.332 where: short stacking energy: -76.595 Base-Backbone interact. energy: -0.336 local terms energy: -82.041467 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -218.115669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.115669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.106916 (E_RNA) where: Base-Base interactions energy: -146.983 where: short stacking energy: -62.975 Base-Backbone interact. energy: -1.623 local terms energy: -75.501111 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -177.061297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.061297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.517528 (E_RNA) where: Base-Base interactions energy: -107.917 where: short stacking energy: -45.802 Base-Backbone interact. energy: -0.120 local terms energy: -73.481136 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 4.456 (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: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -289.720943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.720943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.087745 (E_RNA) where: Base-Base interactions energy: -193.596 where: short stacking energy: -85.910 Base-Backbone interact. energy: -1.194 local terms energy: -99.298162 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 4.367 (S_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: 356 Temperature: 0.964286 Total energy: -282.483707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.483707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.301327 (E_RNA) where: Base-Base interactions energy: -188.694 where: short stacking energy: -89.783 Base-Backbone interact. energy: -0.370 local terms energy: -97.237119 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 3.818 (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: 5 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -281.259563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.259563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.704963 (E_RNA) where: Base-Base interactions energy: -192.520 where: short stacking energy: -80.005 Base-Backbone interact. energy: -0.802 local terms energy: -93.383432 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 5.445 (S_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: 356 Temperature: 1.092857 Total energy: -261.796038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.796038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.985356 (E_RNA) where: Base-Base interactions energy: -169.745 where: short stacking energy: -71.828 Base-Backbone interact. energy: -0.263 local terms energy: -96.977560 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -254.948138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.948138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.187471 (E_RNA) where: Base-Base interactions energy: -178.433 where: short stacking energy: -77.128 Base-Backbone interact. energy: 1.586 local terms energy: -83.340882 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 5.239 (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: 3 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -211.515325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.515325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.086045 (E_RNA) where: Base-Base interactions energy: -154.628 where: short stacking energy: -74.064 Base-Backbone interact. energy: -0.279 local terms energy: -63.179195 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 6.571 (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: 1 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -208.731746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.731746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.737023 (E_RNA) where: Base-Base interactions energy: -145.497 where: short stacking energy: -52.407 Base-Backbone interact. energy: -0.329 local terms energy: -67.910864 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -2.790 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -168.570759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.570759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.655143 (E_RNA) where: Base-Base interactions energy: -104.822 where: short stacking energy: -42.428 Base-Backbone interact. energy: -0.090 local terms energy: -68.742599 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -271.459597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.459597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.839378 (E_RNA) where: Base-Base interactions energy: -183.763 where: short stacking energy: -75.846 Base-Backbone interact. energy: -1.186 local terms energy: -92.890593 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 6.380 (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: 5 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -280.124981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.124981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.972525 (E_RNA) where: Base-Base interactions energy: -190.833 where: short stacking energy: -90.576 Base-Backbone interact. energy: -0.632 local terms energy: -97.506763 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 8.848 (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: 7 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -257.715048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.715048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.738451 (E_RNA) where: Base-Base interactions energy: -177.799 where: short stacking energy: -78.496 Base-Backbone interact. energy: 0.261 local terms energy: -84.200440 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -239.925862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.925862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.733017 (E_RNA) where: Base-Base interactions energy: -169.451 where: short stacking energy: -65.652 Base-Backbone interact. energy: -0.297 local terms energy: -74.984468 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 4.807 (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: 6 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -246.184313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.184313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.752695 (E_RNA) where: Base-Base interactions energy: -172.610 where: short stacking energy: -77.346 Base-Backbone interact. energy: -0.834 local terms energy: -80.308995 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -208.976062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.976062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.929877 (E_RNA) where: Base-Base interactions energy: -133.053 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.256 local terms energy: -80.621110 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -221.566609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.566609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.287330 (E_RNA) where: Base-Base interactions energy: -144.183 where: short stacking energy: -67.776 Base-Backbone interact. energy: -1.159 local terms energy: -78.945423 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 2.721 (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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -152.777312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.777312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.653979 (E_RNA) where: Base-Base interactions energy: -102.567 where: short stacking energy: -43.703 Base-Backbone interact. energy: -0.299 local terms energy: -56.787829 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -288.354861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.354861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.145259 (E_RNA) where: Base-Base interactions energy: -198.753 where: short stacking energy: -86.699 Base-Backbone interact. energy: -1.222 local terms energy: -94.170244 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -278.566493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.566493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.977832 (E_RNA) where: Base-Base interactions energy: -194.338 where: short stacking energy: -85.039 Base-Backbone interact. energy: -0.683 local terms energy: -87.957200 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 4.411 (S_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: 358 Temperature: 1.028571 Total energy: -252.790667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.790667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.466900 (E_RNA) where: Base-Base interactions energy: -170.250 where: short stacking energy: -83.953 Base-Backbone interact. energy: -0.854 local terms energy: -85.363445 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 3.676 (S_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: 358 Temperature: 1.092857 Total energy: -235.234498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.234498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.085952 (E_RNA) where: Base-Base interactions energy: -167.672 where: short stacking energy: -66.121 Base-Backbone interact. energy: -0.700 local terms energy: -72.713909 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 5.851 (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: 3 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -205.079194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.079194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.851817 (E_RNA) where: Base-Base interactions energy: -136.632 where: short stacking energy: -61.463 Base-Backbone interact. energy: 1.188 local terms energy: -76.407278 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 6.773 (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: 6 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -240.710674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.710674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.915247 (E_RNA) where: Base-Base interactions energy: -167.406 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.135 local terms energy: -78.373892 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -16.194 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -221.795540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.795540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.942687 (E_RNA) where: Base-Base interactions energy: -151.211 where: short stacking energy: -68.154 Base-Backbone interact. energy: -1.056 local terms energy: -72.675502 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -139.395592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.395592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.079582 (E_RNA) where: Base-Base interactions energy: -87.273 where: short stacking energy: -50.351 Base-Backbone interact. energy: 0.517 local terms energy: -64.322878 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 11.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -292.708308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.708308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.797133 (E_RNA) where: Base-Base interactions energy: -203.496 where: short stacking energy: -92.785 Base-Backbone interact. energy: -0.215 local terms energy: -95.086385 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -285.327505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.327505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.212480 (E_RNA) where: Base-Base interactions energy: -190.056 where: short stacking energy: -77.436 Base-Backbone interact. energy: -0.659 local terms energy: -98.497220 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 3.885 (S_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: 359 Temperature: 1.028571 Total energy: -259.554900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.554900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.347240 (E_RNA) where: Base-Base interactions energy: -171.208 where: short stacking energy: -78.091 Base-Backbone interact. energy: -0.602 local terms energy: -93.536844 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 5.792 (S_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: 359 Temperature: 1.092857 Total energy: -241.507359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.507359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.641551 (E_RNA) where: Base-Base interactions energy: -158.888 where: short stacking energy: -60.291 Base-Backbone interact. energy: 1.775 local terms energy: -89.528913 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 5.134 (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: 359 Temperature: 1.157143 Total energy: -214.886652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.886652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.000033 (E_RNA) where: Base-Base interactions energy: -145.903 where: short stacking energy: -54.140 Base-Backbone interact. energy: -0.229 local terms energy: -72.867750 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -234.469776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.469776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.073711 (E_RNA) where: Base-Base interactions energy: -156.994 where: short stacking energy: -76.193 Base-Backbone interact. energy: 1.480 local terms energy: -84.559174 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -219.996036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.996036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.431272 (E_RNA) where: Base-Base interactions energy: -149.245 where: short stacking energy: -62.514 Base-Backbone interact. energy: -0.613 local terms energy: -73.572806 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 3.435 (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: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -176.383358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.383358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.730881 (E_RNA) where: Base-Base interactions energy: -115.484 where: short stacking energy: -43.574 Base-Backbone interact. energy: -0.143 local terms energy: -67.104152 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 6.348 (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: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -287.002580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.002580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.605678 (E_RNA) where: Base-Base interactions energy: -194.371 where: short stacking energy: -85.062 Base-Backbone interact. energy: 0.309 local terms energy: -96.543714 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -278.372431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.372431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.853857 (E_RNA) where: Base-Base interactions energy: -193.482 where: short stacking energy: -83.963 Base-Backbone interact. energy: 0.336 local terms energy: -91.707864 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 6.481 (S_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: 360 Temperature: 1.028571 Total energy: -262.581745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.581745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.040773 (E_RNA) where: Base-Base interactions energy: -171.276 where: short stacking energy: -83.995 Base-Backbone interact. energy: -0.048 local terms energy: -96.716154 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 5.459 (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: 4 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -237.557479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.557479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.256622 (E_RNA) where: Base-Base interactions energy: -167.157 where: short stacking energy: -70.214 Base-Backbone interact. energy: 0.022 local terms energy: -77.121413 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 6.699 (S_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: 360 Temperature: 1.157143 Total energy: -228.670340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.670340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.629912 (E_RNA) where: Base-Base interactions energy: -158.125 where: short stacking energy: -64.066 Base-Backbone interact. energy: -0.554 local terms energy: -75.950670 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 5.960 (S_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: 360 Temperature: 1.221429 Total energy: -203.978020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.978020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.482802 (E_RNA) where: Base-Base interactions energy: -141.351 where: short stacking energy: -54.406 Base-Backbone interact. energy: -2.304 local terms energy: -65.827777 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -7.501 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 5.505 (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: 1 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -207.195630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.195630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.132446 (E_RNA) where: Base-Base interactions energy: -131.532 where: short stacking energy: -59.015 Base-Backbone interact. energy: -0.716 local terms energy: -82.884737 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 7.937 (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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -168.177232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.177232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.705316 (E_RNA) where: Base-Base interactions energy: -103.634 where: short stacking energy: -47.900 Base-Backbone interact. energy: -0.678 local terms energy: -73.393109 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 9.528 (S_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: 361 Temperature: 0.900000 Total energy: -289.003605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.003605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.376762 (E_RNA) where: Base-Base interactions energy: -197.015 where: short stacking energy: -90.018 Base-Backbone interact. energy: -0.905 local terms energy: -95.455882 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 4.373 (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: 361 Temperature: 0.964286 Total energy: -285.786007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.786007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.929207 (E_RNA) where: Base-Base interactions energy: -199.357 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.768 local terms energy: -91.803843 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 6.143 (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: 361 Temperature: 1.028571 Total energy: -254.794449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.794449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.187213 (E_RNA) where: Base-Base interactions energy: -168.313 where: short stacking energy: -77.721 Base-Backbone interact. energy: -0.156 local terms energy: -90.718185 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 4.393 (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: 6 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -255.712182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.712182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.124568 (E_RNA) where: Base-Base interactions energy: -175.845 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.809 local terms energy: -86.470663 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -234.842166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.842166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.928232 (E_RNA) where: Base-Base interactions energy: -160.958 where: short stacking energy: -72.152 Base-Backbone interact. energy: -0.206 local terms energy: -81.764557 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 8.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -218.923849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.923849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.017386 (E_RNA) where: Base-Base interactions energy: -143.159 where: short stacking energy: -59.759 Base-Backbone interact. energy: -0.456 local terms energy: -81.402116 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 6.094 (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: 3 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -207.242163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.242163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.864711 (E_RNA) where: Base-Base interactions energy: -135.896 where: short stacking energy: -62.967 Base-Backbone interact. energy: -0.365 local terms energy: -75.603258 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -192.463147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.463147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.232502 (E_RNA) where: Base-Base interactions energy: -139.534 where: short stacking energy: -59.358 Base-Backbone interact. energy: 0.605 local terms energy: -59.302887 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -2.260 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 5.769 (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: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -284.312144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.312144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.232395 (E_RNA) where: Base-Base interactions energy: -184.746 where: short stacking energy: -86.107 Base-Backbone interact. energy: -0.289 local terms energy: -104.197505 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -284.460075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.460075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.417587 (E_RNA) where: Base-Base interactions energy: -194.363 where: short stacking energy: -86.492 Base-Backbone interact. energy: -1.022 local terms energy: -95.033381 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 5.958 (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: 6 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -253.828076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.828076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.468152 (E_RNA) where: Base-Base interactions energy: -176.474 where: short stacking energy: -75.458 Base-Backbone interact. energy: -1.025 local terms energy: -84.969735 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -270.197629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.197629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.711781 (E_RNA) where: Base-Base interactions energy: -184.889 where: short stacking energy: -90.947 Base-Backbone interact. energy: -0.152 local terms energy: -89.670528 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 4.514 (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: 4 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -263.058163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.058163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.142116 (E_RNA) where: Base-Base interactions energy: -181.452 where: short stacking energy: -80.835 Base-Backbone interact. energy: -0.168 local terms energy: -86.522147 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -219.654524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.654524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.304353 (E_RNA) where: Base-Base interactions energy: -147.640 where: short stacking energy: -63.768 Base-Backbone interact. energy: -0.052 local terms energy: -74.612152 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -14.014 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: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -189.541326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.541326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.265073 (E_RNA) where: Base-Base interactions energy: -128.210 where: short stacking energy: -37.118 Base-Backbone interact. energy: -0.066 local terms energy: -65.988646 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -9.807 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -209.012661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.012661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.909258 (E_RNA) where: Base-Base interactions energy: -146.317 where: short stacking energy: -60.342 Base-Backbone interact. energy: 3.058 local terms energy: -71.649598 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 5.897 (S_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: 363 Temperature: 0.900000 Total energy: -278.533413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.533413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.800064 (E_RNA) where: Base-Base interactions energy: -186.525 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.685 local terms energy: -95.590271 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 4.267 (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: 6 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -268.320567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.320567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.996697 (E_RNA) where: Base-Base interactions energy: -182.600 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.372 local terms energy: -91.024777 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -261.271909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.271909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.903602 (E_RNA) where: Base-Base interactions energy: -174.515 where: short stacking energy: -74.415 Base-Backbone interact. energy: -0.731 local terms energy: -90.658270 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -16.763 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -246.084362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.084362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.864798 (E_RNA) where: Base-Base interactions energy: -169.740 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.124 local terms energy: -80.001087 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 3.780 (S_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: 363 Temperature: 1.157143 Total energy: -235.415963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.415963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.788021 (E_RNA) where: Base-Base interactions energy: -163.378 where: short stacking energy: -80.179 Base-Backbone interact. energy: -0.373 local terms energy: -79.036914 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -225.902702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.902702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.546785 (E_RNA) where: Base-Base interactions energy: -151.566 where: short stacking energy: -61.903 Base-Backbone interact. energy: 0.629 local terms energy: -77.609423 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -170.922706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.922706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.716824 (E_RNA) where: Base-Base interactions energy: -111.653 where: short stacking energy: -54.782 Base-Backbone interact. energy: -0.443 local terms energy: -63.620816 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 4.794 (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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -195.822455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.822455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.627080 (E_RNA) where: Base-Base interactions energy: -141.551 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.715 local terms energy: -59.360458 where: bonds (distance) C4'-P energy: -3.606 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -275.313160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.313160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.725855 (E_RNA) where: Base-Base interactions energy: -183.740 where: short stacking energy: -74.372 Base-Backbone interact. energy: -0.650 local terms energy: -95.336187 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 4.413 (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: 2 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -266.658010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.658010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.210563 (E_RNA) where: Base-Base interactions energy: -181.608 where: short stacking energy: -82.763 Base-Backbone interact. energy: -0.627 local terms energy: -87.975530 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -257.657386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.657386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.969202 (E_RNA) where: Base-Base interactions energy: -173.654 where: short stacking energy: -68.382 Base-Backbone interact. energy: -1.041 local terms energy: -86.274117 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -227.600395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.600395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.429949 (E_RNA) where: Base-Base interactions energy: -148.630 where: short stacking energy: -61.986 Base-Backbone interact. energy: -1.223 local terms energy: -82.577132 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 4.830 (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: 1 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -242.924068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.924068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.461016 (E_RNA) where: Base-Base interactions energy: -156.804 where: short stacking energy: -68.309 Base-Backbone interact. energy: -0.388 local terms energy: -89.268821 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 3.537 (S_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: 1.221429 Total energy: -237.741961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.741961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.980974 (E_RNA) where: Base-Base interactions energy: -159.244 where: short stacking energy: -63.952 Base-Backbone interact. energy: -0.417 local terms energy: -82.320346 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -220.963245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.963245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.825472 (E_RNA) where: Base-Base interactions energy: -158.994 where: short stacking energy: -70.178 Base-Backbone interact. energy: -1.253 local terms energy: -67.578339 where: bonds (distance) C4'-P energy: -10.499 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -176.810064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.810064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.902850 (E_RNA) where: Base-Base interactions energy: -129.866 where: short stacking energy: -68.194 Base-Backbone interact. energy: 3.933 local terms energy: -56.970023 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -1.411 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -291.130695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.130695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.374403 (E_RNA) where: Base-Base interactions energy: -192.819 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.710 local terms energy: -101.844475 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 4.244 (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: 5 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -280.426765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.426765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.163311 (E_RNA) where: Base-Base interactions energy: -191.902 where: short stacking energy: -77.820 Base-Backbone interact. energy: -0.654 local terms energy: -91.606811 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 3.737 (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: 2 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -275.451462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.451462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.079929 (E_RNA) where: Base-Base interactions energy: -192.495 where: short stacking energy: -83.074 Base-Backbone interact. energy: -0.529 local terms energy: -86.055327 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -243.363879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.363879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.920436 (E_RNA) where: Base-Base interactions energy: -163.003 where: short stacking energy: -77.655 Base-Backbone interact. energy: -0.312 local terms energy: -83.604475 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -237.672887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.672887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.516538 (E_RNA) where: Base-Base interactions energy: -158.029 where: short stacking energy: -72.365 Base-Backbone interact. energy: 0.483 local terms energy: -84.970861 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 4.844 (S_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: 365 Temperature: 1.221429 Total energy: -189.384068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.384068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.733132 (E_RNA) where: Base-Base interactions energy: -132.815 where: short stacking energy: -59.713 Base-Backbone interact. energy: -0.239 local terms energy: -60.678743 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -230.799420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.799420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.993615 (E_RNA) where: Base-Base interactions energy: -162.557 where: short stacking energy: -65.290 Base-Backbone interact. energy: -0.341 local terms energy: -74.096081 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -193.554624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.554624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.065900 (E_RNA) where: Base-Base interactions energy: -128.207 where: short stacking energy: -61.170 Base-Backbone interact. energy: -0.198 local terms energy: -71.661115 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -283.711571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.711571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.889945 (E_RNA) where: Base-Base interactions energy: -192.517 where: short stacking energy: -78.658 Base-Backbone interact. energy: -0.104 local terms energy: -95.268849 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -259.854630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.854630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.403875 (E_RNA) where: Base-Base interactions energy: -173.449 where: short stacking energy: -75.516 Base-Backbone interact. energy: -0.577 local terms energy: -90.378187 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -282.223274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.223274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.111810 (E_RNA) where: Base-Base interactions energy: -183.963 where: short stacking energy: -81.615 Base-Backbone interact. energy: -0.904 local terms energy: -101.244889 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -234.371434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.371434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.700441 (E_RNA) where: Base-Base interactions energy: -156.570 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.401 local terms energy: -80.729573 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 3.329 (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: 7 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -240.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.690036 (E_RNA) where: Base-Base interactions energy: -169.351 where: short stacking energy: -79.827 Base-Backbone interact. energy: -0.415 local terms energy: -75.924057 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 4.998 (S_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: 366 Temperature: 1.221429 Total energy: -177.545581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.545581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.349675 (E_RNA) where: Base-Base interactions energy: -125.020 where: short stacking energy: -59.511 Base-Backbone interact. energy: 0.845 local terms energy: -61.174132 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -9.069 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -10.713 Dist. restrs. and SS energy: 7.804 (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: 366 Temperature: 1.285714 Total energy: -221.563285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.563285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.776301 (E_RNA) where: Base-Base interactions energy: -139.991 where: short stacking energy: -60.586 Base-Backbone interact. energy: -0.266 local terms energy: -87.519567 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -154.699723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.699723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.570906 (E_RNA) where: Base-Base interactions energy: -92.542 where: short stacking energy: -37.043 Base-Backbone interact. energy: 0.328 local terms energy: -74.356967 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 11.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -277.307505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.307505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.975963 (E_RNA) where: Base-Base interactions energy: -187.867 where: short stacking energy: -80.051 Base-Backbone interact. energy: -0.766 local terms energy: -91.343137 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -23.530 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: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -258.848747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.848747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.695099 (E_RNA) where: Base-Base interactions energy: -172.334 where: short stacking energy: -69.367 Base-Backbone interact. energy: -0.459 local terms energy: -89.901467 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 3.846 (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: 2 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -262.037543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.037543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.716444 (E_RNA) where: Base-Base interactions energy: -177.081 where: short stacking energy: -77.409 Base-Backbone interact. energy: -0.689 local terms energy: -87.946437 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -244.322561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.322561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.422608 (E_RNA) where: Base-Base interactions energy: -166.159 where: short stacking energy: -82.521 Base-Backbone interact. energy: 0.296 local terms energy: -82.559901 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 4.100 (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: 1 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -225.678695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.678695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.618944 (E_RNA) where: Base-Base interactions energy: -155.851 where: short stacking energy: -71.191 Base-Backbone interact. energy: -0.235 local terms energy: -72.532984 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -243.777880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.777880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.409825 (E_RNA) where: Base-Base interactions energy: -166.531 where: short stacking energy: -74.277 Base-Backbone interact. energy: 0.638 local terms energy: -82.517617 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -188.393567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.393567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.241112 (E_RNA) where: Base-Base interactions energy: -127.381 where: short stacking energy: -61.966 Base-Backbone interact. energy: -0.926 local terms energy: -65.934623 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 5.848 (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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -138.690751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.690751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.761562 (E_RNA) where: Base-Base interactions energy: -102.383 where: short stacking energy: -41.707 Base-Backbone interact. energy: 0.073 local terms energy: -48.451447 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -9.499 flat angles C4'-P-C4' energy: -7.893 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 12.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -274.341522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.341522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.491903 (E_RNA) where: Base-Base interactions energy: -188.341 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.964 local terms energy: -87.186914 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -22.595 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: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -274.417631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.417631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.799719 (E_RNA) where: Base-Base interactions energy: -198.237 where: short stacking energy: -78.830 Base-Backbone interact. energy: 1.504 local terms energy: -81.067136 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -255.710595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.710595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.156575 (E_RNA) where: Base-Base interactions energy: -163.573 where: short stacking energy: -68.182 Base-Backbone interact. energy: -1.128 local terms energy: -94.455570 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -246.533704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.533704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.711836 (E_RNA) where: Base-Base interactions energy: -164.141 where: short stacking energy: -83.307 Base-Backbone interact. energy: -1.104 local terms energy: -88.467392 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -263.271042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.271042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.099192 (E_RNA) where: Base-Base interactions energy: -186.336 where: short stacking energy: -77.052 Base-Backbone interact. energy: -0.305 local terms energy: -81.457844 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 4.828 (S_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: 368 Temperature: 1.221429 Total energy: -233.643833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.643833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.203726 (E_RNA) where: Base-Base interactions energy: -150.910 where: short stacking energy: -73.853 Base-Backbone interact. energy: -0.089 local terms energy: -88.204354 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -199.289475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.289475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.044577 (E_RNA) where: Base-Base interactions energy: -138.006 where: short stacking energy: -59.438 Base-Backbone interact. energy: -0.385 local terms energy: -67.653813 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -136.502780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.502780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.706086 (E_RNA) where: Base-Base interactions energy: -93.153 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.141 local terms energy: -52.412250 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -10.204 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 9.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -282.031285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.031285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.733467 (E_RNA) where: Base-Base interactions energy: -193.303 where: short stacking energy: -81.061 Base-Backbone interact. energy: -0.956 local terms energy: -91.474166 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -284.530159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.530159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.757346 (E_RNA) where: Base-Base interactions energy: -192.356 where: short stacking energy: -83.900 Base-Backbone interact. energy: -1.004 local terms energy: -95.397409 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -243.505299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.505299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.851345 (E_RNA) where: Base-Base interactions energy: -161.252 where: short stacking energy: -67.461 Base-Backbone interact. energy: -1.836 local terms energy: -85.764258 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 5.346 (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: 4 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -248.153097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.153097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.540077 (E_RNA) where: Base-Base interactions energy: -169.721 where: short stacking energy: -67.645 Base-Backbone interact. energy: -0.621 local terms energy: -83.198120 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -254.195498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.195498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.736107 (E_RNA) where: Base-Base interactions energy: -166.526 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.773 local terms energy: -90.436867 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 3.541 (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: 1 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -233.032784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.032784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.302360 (E_RNA) where: Base-Base interactions energy: -149.707 where: short stacking energy: -67.549 Base-Backbone interact. energy: -0.839 local terms energy: -86.756398 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -206.611859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.611859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.906913 (E_RNA) where: Base-Base interactions energy: -143.098 where: short stacking energy: -70.797 Base-Backbone interact. energy: -0.550 local terms energy: -70.259464 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -142.424104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.424104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.531389 (E_RNA) where: Base-Base interactions energy: -99.269 where: short stacking energy: -43.830 Base-Backbone interact. energy: 2.611 local terms energy: -53.873081 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -5.213 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -278.728137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.728137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.697480 (E_RNA) where: Base-Base interactions energy: -179.083 where: short stacking energy: -78.071 Base-Backbone interact. energy: -1.155 local terms energy: -101.459310 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 2.969 (S_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: 370 Temperature: 0.964286 Total energy: -271.167468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.167468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.064656 (E_RNA) where: Base-Base interactions energy: -189.046 where: short stacking energy: -77.017 Base-Backbone interact. energy: -1.023 local terms energy: -83.995887 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -255.157461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.157461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.902550 (E_RNA) where: Base-Base interactions energy: -181.202 where: short stacking energy: -69.764 Base-Backbone interact. energy: -1.345 local terms energy: -77.355082 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 4.745 (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: 2 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -257.946702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.946702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.001767 (E_RNA) where: Base-Base interactions energy: -177.441 where: short stacking energy: -77.972 Base-Backbone interact. energy: -0.462 local terms energy: -85.098707 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -239.696864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.696864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.801724 (E_RNA) where: Base-Base interactions energy: -159.230 where: short stacking energy: -78.338 Base-Backbone interact. energy: -0.098 local terms energy: -85.474464 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -242.033340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.033340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.989845 (E_RNA) where: Base-Base interactions energy: -163.620 where: short stacking energy: -69.869 Base-Backbone interact. energy: -0.620 local terms energy: -81.750281 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 3.957 (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: 3 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -207.773000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.773000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.103524 (E_RNA) where: Base-Base interactions energy: -143.716 where: short stacking energy: -58.706 Base-Backbone interact. energy: -0.307 local terms energy: -71.081089 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 7.331 (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: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -178.331565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.331565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.063279 (E_RNA) where: Base-Base interactions energy: -112.963 where: short stacking energy: -51.115 Base-Backbone interact. energy: 4.419 local terms energy: -75.519535 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -295.038678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.038678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.742969 (E_RNA) where: Base-Base interactions energy: -198.330 where: short stacking energy: -90.276 Base-Backbone interact. energy: -0.817 local terms energy: -99.596425 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 3.704 (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: 6 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -271.657102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.657102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.011004 (E_RNA) where: Base-Base interactions energy: -193.622 where: short stacking energy: -69.606 Base-Backbone interact. energy: -0.649 local terms energy: -80.740111 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 3.354 (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: 4 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -264.409398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.409398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.852773 (E_RNA) where: Base-Base interactions energy: -175.003 where: short stacking energy: -63.558 Base-Backbone interact. energy: -0.449 local terms energy: -93.400156 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 4.443 (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: 2 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -251.934288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.934288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.441816 (E_RNA) where: Base-Base interactions energy: -157.888 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.422 local terms energy: -97.131546 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 3.508 (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: 1 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -227.608012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.608012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.792230 (E_RNA) where: Base-Base interactions energy: -154.679 where: short stacking energy: -53.037 Base-Backbone interact. energy: 0.250 local terms energy: -76.363052 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 3.184 (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: 7 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -248.827104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.827104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.114917 (E_RNA) where: Base-Base interactions energy: -167.207 where: short stacking energy: -73.879 Base-Backbone interact. energy: -1.343 local terms energy: -85.565689 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -179.083157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.083157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.479505 (E_RNA) where: Base-Base interactions energy: -128.251 where: short stacking energy: -59.171 Base-Backbone interact. energy: -0.791 local terms energy: -62.438230 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -11.246 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 12.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -163.651113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.651113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.543394 (E_RNA) where: Base-Base interactions energy: -106.442 where: short stacking energy: -53.136 Base-Backbone interact. energy: -0.236 local terms energy: -65.865597 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 8.892 (S_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: 372 Temperature: 0.900000 Total energy: -270.990789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.990789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.517459 (E_RNA) where: Base-Base interactions energy: -184.674 where: short stacking energy: -82.280 Base-Backbone interact. energy: 0.027 local terms energy: -89.869725 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 3.527 (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: 5 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -275.968110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.968110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.317859 (E_RNA) where: Base-Base interactions energy: -187.615 where: short stacking energy: -73.886 Base-Backbone interact. energy: -0.039 local terms energy: -91.664110 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -264.362975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.362975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.472592 (E_RNA) where: Base-Base interactions energy: -172.975 where: short stacking energy: -62.390 Base-Backbone interact. energy: -0.351 local terms energy: -94.146634 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 3.110 (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: 372 Temperature: 1.092857 Total energy: -259.335555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.335555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.978394 (E_RNA) where: Base-Base interactions energy: -168.842 where: short stacking energy: -78.948 Base-Backbone interact. energy: 0.556 local terms energy: -94.692894 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -274.408771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.408771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.755681 (E_RNA) where: Base-Base interactions energy: -186.341 where: short stacking energy: -74.928 Base-Backbone interact. energy: -0.208 local terms energy: -92.206226 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -230.648427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.648427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.237838 (E_RNA) where: Base-Base interactions energy: -151.910 where: short stacking energy: -70.645 Base-Backbone interact. energy: 1.603 local terms energy: -83.930573 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 3.589 (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: 3 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -188.064114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.064114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.204674 (E_RNA) where: Base-Base interactions energy: -139.951 where: short stacking energy: -56.145 Base-Backbone interact. energy: 1.999 local terms energy: -57.252899 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -10.721 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -183.813790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.813790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.470016 (E_RNA) where: Base-Base interactions energy: -116.542 where: short stacking energy: -54.046 Base-Backbone interact. energy: 3.312 local terms energy: -80.239839 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: 9.656 (S_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: 373 Temperature: 0.900000 Total energy: -272.542357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.542357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.032462 (E_RNA) where: Base-Base interactions energy: -178.927 where: short stacking energy: -77.995 Base-Backbone interact. energy: -0.204 local terms energy: -96.900614 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 3.490 (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: 5 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -281.886323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.886323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.863840 (E_RNA) where: Base-Base interactions energy: -192.248 where: short stacking energy: -80.395 Base-Backbone interact. energy: -0.367 local terms energy: -96.248671 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 6.978 (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: 373 Temperature: 1.028571 Total energy: -271.420000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.420000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.280121 (E_RNA) where: Base-Base interactions energy: -186.647 where: short stacking energy: -85.669 Base-Backbone interact. energy: -0.859 local terms energy: -90.774227 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 6.860 (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: 7 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -259.327405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.327405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.986500 (E_RNA) where: Base-Base interactions energy: -181.228 where: short stacking energy: -89.592 Base-Backbone interact. energy: -0.509 local terms energy: -84.249791 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -266.954601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.954601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.792976 (E_RNA) where: Base-Base interactions energy: -177.541 where: short stacking energy: -75.596 Base-Backbone interact. energy: -1.289 local terms energy: -94.962412 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 6.838 (S_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: 373 Temperature: 1.221429 Total energy: -195.454237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.454237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.383874 (E_RNA) where: Base-Base interactions energy: -125.253 where: short stacking energy: -50.517 Base-Backbone interact. energy: -1.041 local terms energy: -77.089953 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -214.248683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.248683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.513180 (E_RNA) where: Base-Base interactions energy: -143.247 where: short stacking energy: -60.115 Base-Backbone interact. energy: -0.527 local terms energy: -73.739847 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -157.171195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.171195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.060804 (E_RNA) where: Base-Base interactions energy: -105.214 where: short stacking energy: -53.580 Base-Backbone interact. energy: 0.077 local terms energy: -61.923810 where: bonds (distance) C4'-P energy: -9.800 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -13.489 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -286.678832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.678832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.068244 (E_RNA) where: Base-Base interactions energy: -188.932 where: short stacking energy: -84.660 Base-Backbone interact. energy: -0.867 local terms energy: -101.268964 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 4.389 (S_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: 374 Temperature: 0.964286 Total energy: -276.122864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.122864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.355659 (E_RNA) where: Base-Base interactions energy: -191.427 where: short stacking energy: -70.158 Base-Backbone interact. energy: -0.568 local terms energy: -88.360480 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 4.233 (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: 7 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -265.679851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.679851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.706856 (E_RNA) where: Base-Base interactions energy: -183.060 where: short stacking energy: -83.023 Base-Backbone interact. energy: -0.667 local terms energy: -86.980004 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 5.027 (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: 4 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -242.116832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.116832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.709345 (E_RNA) where: Base-Base interactions energy: -167.448 where: short stacking energy: -61.394 Base-Backbone interact. energy: -0.466 local terms energy: -77.795824 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -269.907440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.907440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.375077 (E_RNA) where: Base-Base interactions energy: -184.386 where: short stacking energy: -77.463 Base-Backbone interact. energy: 0.771 local terms energy: -90.760359 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 4.468 (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: 3 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -176.595324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.595324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.666745 (E_RNA) where: Base-Base interactions energy: -112.122 where: short stacking energy: -44.889 Base-Backbone interact. energy: -1.241 local terms energy: -71.304404 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 8.071 (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: 8 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -162.055733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.055733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.839073 (E_RNA) where: Base-Base interactions energy: -97.233 where: short stacking energy: -44.218 Base-Backbone interact. energy: 2.187 local terms energy: -76.793233 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -9.946 Dist. restrs. and SS energy: 9.783 (S_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: 374 Temperature: 1.350000 Total energy: -209.172711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.172711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.094249 (E_RNA) where: Base-Base interactions energy: -139.945 where: short stacking energy: -69.529 Base-Backbone interact. energy: 1.155 local terms energy: -74.304897 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -285.366339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.366339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.937219 (E_RNA) where: Base-Base interactions energy: -190.811 where: short stacking energy: -86.146 Base-Backbone interact. energy: -0.097 local terms energy: -103.029037 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 8.571 (S_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: 375 Temperature: 0.964286 Total energy: -267.086831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.086831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.112582 (E_RNA) where: Base-Base interactions energy: -178.010 where: short stacking energy: -80.513 Base-Backbone interact. energy: -0.529 local terms energy: -93.573786 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -262.158698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.158698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.595906 (E_RNA) where: Base-Base interactions energy: -180.790 where: short stacking energy: -76.856 Base-Backbone interact. energy: -0.175 local terms energy: -85.630107 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 4.437 (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: 2 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -270.877589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.877589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.938652 (E_RNA) where: Base-Base interactions energy: -177.989 where: short stacking energy: -79.172 Base-Backbone interact. energy: -0.853 local terms energy: -97.097012 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -248.075301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.075301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.300569 (E_RNA) where: Base-Base interactions energy: -177.317 where: short stacking energy: -69.407 Base-Backbone interact. energy: -0.275 local terms energy: -75.709114 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 5.225 (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: 3 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -201.755925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.755925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.435049 (E_RNA) where: Base-Base interactions energy: -135.225 where: short stacking energy: -53.350 Base-Backbone interact. energy: -0.624 local terms energy: -69.585403 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 3.679 (S_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: 375 Temperature: 1.285714 Total energy: -171.497521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.497521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.787123 (E_RNA) where: Base-Base interactions energy: -101.127 where: short stacking energy: -46.157 Base-Backbone interact. energy: 1.247 local terms energy: -75.907092 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 4.290 (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: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -201.735986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.735986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.069151 (E_RNA) where: Base-Base interactions energy: -138.067 where: short stacking energy: -54.562 Base-Backbone interact. energy: 1.634 local terms energy: -67.636504 where: bonds (distance) C4'-P energy: -5.411 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -13.044 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -289.378776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.378776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.128538 (E_RNA) where: Base-Base interactions energy: -198.717 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.638 local terms energy: -94.773675 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 4.750 (S_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: 376 Temperature: 0.964286 Total energy: -270.775451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.775451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.533456 (E_RNA) where: Base-Base interactions energy: -188.214 where: short stacking energy: -74.105 Base-Backbone interact. energy: -0.324 local terms energy: -86.996015 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 4.758 (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: 2 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -273.528638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.528638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.884532 (E_RNA) where: Base-Base interactions energy: -181.560 where: short stacking energy: -72.209 Base-Backbone interact. energy: -1.888 local terms energy: -94.435979 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -250.716513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.716513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.238878 (E_RNA) where: Base-Base interactions energy: -175.121 where: short stacking energy: -82.787 Base-Backbone interact. energy: -0.254 local terms energy: -79.863935 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 4.522 (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: 3 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -215.010184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.010184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.127543 (E_RNA) where: Base-Base interactions energy: -141.121 where: short stacking energy: -55.796 Base-Backbone interact. energy: -1.346 local terms energy: -75.660488 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -241.311980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.311980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.748869 (E_RNA) where: Base-Base interactions energy: -162.019 where: short stacking energy: -65.278 Base-Backbone interact. energy: 0.576 local terms energy: -86.306159 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 6.437 (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: 1 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -209.331683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.331683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.443093 (E_RNA) where: Base-Base interactions energy: -137.291 where: short stacking energy: -61.618 Base-Backbone interact. energy: -0.375 local terms energy: -74.777611 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -178.700635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.700635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.786213 (E_RNA) where: Base-Base interactions energy: -117.477 where: short stacking energy: -51.820 Base-Backbone interact. energy: -0.664 local terms energy: -66.645129 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -288.060298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.060298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.939829 (E_RNA) where: Base-Base interactions energy: -196.495 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.123 local terms energy: -94.321700 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -285.971048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.971048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.997537 (E_RNA) where: Base-Base interactions energy: -189.230 where: short stacking energy: -75.145 Base-Backbone interact. energy: -1.778 local terms energy: -98.990234 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -273.995075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.995075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.157498 (E_RNA) where: Base-Base interactions energy: -178.377 where: short stacking energy: -81.623 Base-Backbone interact. energy: -0.524 local terms energy: -98.256562 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 3.162 (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: 7 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -254.343387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.343387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.800538 (E_RNA) where: Base-Base interactions energy: -170.443 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.513 local terms energy: -87.844139 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 4.457 (S_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: 377 Temperature: 1.157143 Total energy: -234.270489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.270489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.904664 (E_RNA) where: Base-Base interactions energy: -163.032 where: short stacking energy: -77.848 Base-Backbone interact. energy: -1.275 local terms energy: -75.597147 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 5.634 (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: 1 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -224.584176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.584176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.251635 (E_RNA) where: Base-Base interactions energy: -151.858 where: short stacking energy: -66.823 Base-Backbone interact. energy: -0.274 local terms energy: -75.119755 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -10.967 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -16.788 Dist. restrs. and SS energy: 2.667 (S_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: 1.285714 Total energy: -239.447624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.447624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.595304 (E_RNA) where: Base-Base interactions energy: -168.507 where: short stacking energy: -71.211 Base-Backbone interact. energy: 1.011 local terms energy: -77.099353 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -7.267 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -174.640686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.640686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.016118 (E_RNA) where: Base-Base interactions energy: -118.291 where: short stacking energy: -56.733 Base-Backbone interact. energy: 1.389 local terms energy: -63.113860 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -290.098200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.098200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.723908 (E_RNA) where: Base-Base interactions energy: -193.031 where: short stacking energy: -75.553 Base-Backbone interact. energy: -1.370 local terms energy: -100.322582 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -21.731 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: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -294.943363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.943363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.662125 (E_RNA) where: Base-Base interactions energy: -197.117 where: short stacking energy: -88.484 Base-Backbone interact. energy: -0.533 local terms energy: -101.012867 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 3.719 (S_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: 378 Temperature: 1.028571 Total energy: -247.903626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.903626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.272740 (E_RNA) where: Base-Base interactions energy: -172.905 where: short stacking energy: -75.758 Base-Backbone interact. energy: -0.873 local terms energy: -79.494582 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 5.369 (S_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: 378 Temperature: 1.092857 Total energy: -256.475188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.475188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.206346 (E_RNA) where: Base-Base interactions energy: -182.249 where: short stacking energy: -71.392 Base-Backbone interact. energy: -0.029 local terms energy: -78.928434 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -235.611057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.611057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.454802 (E_RNA) where: Base-Base interactions energy: -158.263 where: short stacking energy: -69.396 Base-Backbone interact. energy: -1.112 local terms energy: -83.079622 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 6.844 (S_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: 378 Temperature: 1.221429 Total energy: -225.470022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.470022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.355501 (E_RNA) where: Base-Base interactions energy: -155.702 where: short stacking energy: -73.882 Base-Backbone interact. energy: 0.113 local terms energy: -73.766446 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -9.178 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 3.885 (S_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: 378 Temperature: 1.285714 Total energy: -243.087011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.087011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.085019 (E_RNA) where: Base-Base interactions energy: -171.268 where: short stacking energy: -68.918 Base-Backbone interact. energy: -0.909 local terms energy: -74.907851 where: bonds (distance) C4'-P energy: -7.420 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 3.998 (S_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: 378 Temperature: 1.350000 Total energy: -173.640788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.640788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.159384 (E_RNA) where: Base-Base interactions energy: -115.832 where: short stacking energy: -50.933 Base-Backbone interact. energy: -0.274 local terms energy: -64.053853 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 6.519 (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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -290.204706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.204706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.189712 (E_RNA) where: Base-Base interactions energy: -192.888 where: short stacking energy: -80.926 Base-Backbone interact. energy: -1.019 local terms energy: -100.282706 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 3.985 (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: 5 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -273.567842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.567842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.981246 (E_RNA) where: Base-Base interactions energy: -188.483 where: short stacking energy: -73.129 Base-Backbone interact. energy: -0.781 local terms energy: -87.717256 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -261.386424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.386424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.925236 (E_RNA) where: Base-Base interactions energy: -176.167 where: short stacking energy: -74.670 Base-Backbone interact. energy: -0.670 local terms energy: -94.088674 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -242.881596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.881596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.917762 (E_RNA) where: Base-Base interactions energy: -166.968 where: short stacking energy: -79.294 Base-Backbone interact. energy: -2.770 local terms energy: -83.180200 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 10.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -262.281733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.281733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.291273 (E_RNA) where: Base-Base interactions energy: -190.275 where: short stacking energy: -82.702 Base-Backbone interact. energy: 0.288 local terms energy: -77.304329 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -207.516446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.516446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.320548 (E_RNA) where: Base-Base interactions energy: -141.347 where: short stacking energy: -58.462 Base-Backbone interact. energy: 0.205 local terms energy: -70.178542 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 3.804 (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: 379 Temperature: 1.285714 Total energy: -237.054475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.054475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.778436 (E_RNA) where: Base-Base interactions energy: -174.202 where: short stacking energy: -64.463 Base-Backbone interact. energy: -0.121 local terms energy: -67.454849 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -15.653 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -174.689831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.689831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.838012 (E_RNA) where: Base-Base interactions energy: -116.793 where: short stacking energy: -50.376 Base-Backbone interact. energy: -0.986 local terms energy: -65.059080 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -7.516 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -299.911752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.911752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.267661 (E_RNA) where: Base-Base interactions energy: -201.180 where: short stacking energy: -98.489 Base-Backbone interact. energy: -1.546 local terms energy: -103.541585 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -277.928218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.928218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.362633 (E_RNA) where: Base-Base interactions energy: -188.453 where: short stacking energy: -80.777 Base-Backbone interact. energy: -0.238 local terms energy: -92.671409 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -272.990532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.990532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.711341 (E_RNA) where: Base-Base interactions energy: -184.928 where: short stacking energy: -81.009 Base-Backbone interact. energy: -1.442 local terms energy: -92.341597 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -240.440291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.440291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.009097 (E_RNA) where: Base-Base interactions energy: -166.955 where: short stacking energy: -76.951 Base-Backbone interact. energy: -0.663 local terms energy: -75.391662 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -257.626651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.626651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.017484 (E_RNA) where: Base-Base interactions energy: -181.831 where: short stacking energy: -73.054 Base-Backbone interact. energy: -0.680 local terms energy: -79.507079 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -228.050895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.050895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.851452 (E_RNA) where: Base-Base interactions energy: -161.431 where: short stacking energy: -77.012 Base-Backbone interact. energy: -0.297 local terms energy: -70.123644 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 3.801 (S_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: 380 Temperature: 1.285714 Total energy: -200.587050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.587050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.002154 (E_RNA) where: Base-Base interactions energy: -138.077 where: short stacking energy: -56.948 Base-Backbone interact. energy: -0.040 local terms energy: -65.885545 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -231.676310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.676310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.863445 (E_RNA) where: Base-Base interactions energy: -158.173 where: short stacking energy: -65.275 Base-Backbone interact. energy: -1.442 local terms energy: -76.248998 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 4.187 (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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -289.658828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.658828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.899389 (E_RNA) where: Base-Base interactions energy: -197.003 where: short stacking energy: -96.368 Base-Backbone interact. energy: -1.242 local terms energy: -97.654523 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -285.462774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.462774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.743975 (E_RNA) where: Base-Base interactions energy: -191.130 where: short stacking energy: -80.557 Base-Backbone interact. energy: -1.014 local terms energy: -99.600138 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 6.281 (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: 5 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -269.007062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.007062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.827015 (E_RNA) where: Base-Base interactions energy: -177.675 where: short stacking energy: -79.889 Base-Backbone interact. energy: -1.214 local terms energy: -93.937869 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 3.820 (S_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: 381 Temperature: 1.092857 Total energy: -272.798196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.798196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.795231 (E_RNA) where: Base-Base interactions energy: -194.453 where: short stacking energy: -78.623 Base-Backbone interact. energy: -1.269 local terms energy: -80.073128 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 2.997 (S_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: 1.157143 Total energy: -224.091651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.091651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.042053 (E_RNA) where: Base-Base interactions energy: -148.953 where: short stacking energy: -68.581 Base-Backbone interact. energy: -0.233 local terms energy: -82.855906 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 7.950 (S_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: 381 Temperature: 1.221429 Total energy: -190.993789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.993789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.989716 (E_RNA) where: Base-Base interactions energy: -116.977 where: short stacking energy: -57.168 Base-Backbone interact. energy: -0.200 local terms energy: -78.812781 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -191.003825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.003825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.776573 (E_RNA) where: Base-Base interactions energy: -123.111 where: short stacking energy: -56.734 Base-Backbone interact. energy: 0.769 local terms energy: -72.435323 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 3.773 (S_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: 381 Temperature: 1.350000 Total energy: -228.547694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.547694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.209279 (E_RNA) where: Base-Base interactions energy: -160.236 where: short stacking energy: -62.308 Base-Backbone interact. energy: -0.391 local terms energy: -72.581950 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 4.662 (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: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -292.665708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.665708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.591034 (E_RNA) where: Base-Base interactions energy: -195.949 where: short stacking energy: -88.521 Base-Backbone interact. energy: -1.674 local terms energy: -101.967700 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 6.925 (S_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: 382 Temperature: 0.964286 Total energy: -277.849039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.849039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.817503 (E_RNA) where: Base-Base interactions energy: -191.678 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.748 local terms energy: -91.391932 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 5.968 (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: 6 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -284.457443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.457443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.516543 (E_RNA) where: Base-Base interactions energy: -194.921 where: short stacking energy: -80.899 Base-Backbone interact. energy: -0.778 local terms energy: -92.817494 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -254.292388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.292388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.185323 (E_RNA) where: Base-Base interactions energy: -177.926 where: short stacking energy: -84.952 Base-Backbone interact. energy: -1.025 local terms energy: -80.234382 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 4.893 (S_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: 382 Temperature: 1.157143 Total energy: -229.807844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.807844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.443869 (E_RNA) where: Base-Base interactions energy: -159.061 where: short stacking energy: -71.148 Base-Backbone interact. energy: 0.367 local terms energy: -75.750416 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -178.515718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.515718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.549059 (E_RNA) where: Base-Base interactions energy: -123.196 where: short stacking energy: -62.335 Base-Backbone interact. energy: -0.190 local terms energy: -67.163589 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 12.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -238.128120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.128120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.987999 (E_RNA) where: Base-Base interactions energy: -162.863 where: short stacking energy: -83.692 Base-Backbone interact. energy: -1.093 local terms energy: -77.031819 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -166.199277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.199277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.628103 (E_RNA) where: Base-Base interactions energy: -110.636 where: short stacking energy: -44.949 Base-Backbone interact. energy: 2.165 local terms energy: -62.157258 where: bonds (distance) C4'-P energy: -8.052 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 4.429 (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: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -289.968164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.968164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.525465 (E_RNA) where: Base-Base interactions energy: -190.154 where: short stacking energy: -85.599 Base-Backbone interact. energy: -0.681 local terms energy: -104.690662 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 5.557 (S_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: 383 Temperature: 0.964286 Total energy: -288.834230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.834230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.480416 (E_RNA) where: Base-Base interactions energy: -201.859 where: short stacking energy: -82.611 Base-Backbone interact. energy: -0.985 local terms energy: -89.636633 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -271.044061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.044061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.126734 (E_RNA) where: Base-Base interactions energy: -181.787 where: short stacking energy: -75.846 Base-Backbone interact. energy: -2.260 local terms energy: -91.080385 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -268.640462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.640462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.965455 (E_RNA) where: Base-Base interactions energy: -177.691 where: short stacking energy: -81.051 Base-Backbone interact. energy: -1.360 local terms energy: -93.914746 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 4.325 (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: 3 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -228.441572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.441572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.174301 (E_RNA) where: Base-Base interactions energy: -161.826 where: short stacking energy: -62.497 Base-Backbone interact. energy: -0.352 local terms energy: -71.996918 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 5.733 (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: 4 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -229.340616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.340616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.323812 (E_RNA) where: Base-Base interactions energy: -154.098 where: short stacking energy: -68.284 Base-Backbone interact. energy: -0.924 local terms energy: -79.301880 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 4.983 (S_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: 383 Temperature: 1.285714 Total energy: -168.704874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.704874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.502619 (E_RNA) where: Base-Base interactions energy: -103.462 where: short stacking energy: -54.332 Base-Backbone interact. energy: -0.313 local terms energy: -69.727755 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 4.798 (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: 383 Temperature: 1.350000 Total energy: -163.798800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.798800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.229283 (E_RNA) where: Base-Base interactions energy: -113.453 where: short stacking energy: -52.517 Base-Backbone interact. energy: 3.726 local terms energy: -64.502394 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -10.446 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -289.493488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.493488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.302634 (E_RNA) where: Base-Base interactions energy: -200.146 where: short stacking energy: -86.956 Base-Backbone interact. energy: -1.383 local terms energy: -90.774059 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 2.809 (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: 2 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -281.372680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.372680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.041773 (E_RNA) where: Base-Base interactions energy: -192.488 where: short stacking energy: -84.068 Base-Backbone interact. energy: -1.556 local terms energy: -92.997799 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 5.669 (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: 5 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -266.178087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.178087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.478788 (E_RNA) where: Base-Base interactions energy: -176.823 where: short stacking energy: -68.935 Base-Backbone interact. energy: -0.573 local terms energy: -92.082823 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -269.641552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.641552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.222764 (E_RNA) where: Base-Base interactions energy: -182.908 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.712 local terms energy: -93.602744 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 7.581 (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: 3 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -232.824757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.824757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.529342 (E_RNA) where: Base-Base interactions energy: -159.996 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.498 local terms energy: -78.034498 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 5.705 (S_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: 384 Temperature: 1.221429 Total energy: -220.924803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.924803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.333664 (E_RNA) where: Base-Base interactions energy: -147.629 where: short stacking energy: -64.398 Base-Backbone interact. energy: -0.969 local terms energy: -75.736380 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 3.409 (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: 1 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -191.682401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.682401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.131568 (E_RNA) where: Base-Base interactions energy: -124.647 where: short stacking energy: -52.477 Base-Backbone interact. energy: -1.050 local terms energy: -71.434094 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 5.449 (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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -181.426981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.426981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.638094 (E_RNA) where: Base-Base interactions energy: -115.224 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.654 local terms energy: -70.759339 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -287.398617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.398617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.879149 (E_RNA) where: Base-Base interactions energy: -198.081 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.573 local terms energy: -92.225592 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -277.847271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.847271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.738804 (E_RNA) where: Base-Base interactions energy: -194.447 where: short stacking energy: -81.656 Base-Backbone interact. energy: 1.851 local terms energy: -89.142456 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -272.355243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.355243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.653932 (E_RNA) where: Base-Base interactions energy: -192.008 where: short stacking energy: -82.626 Base-Backbone interact. energy: 0.863 local terms energy: -87.508228 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 6.299 (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: 7 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -271.679755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.679755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.344035 (E_RNA) where: Base-Base interactions energy: -183.348 where: short stacking energy: -70.090 Base-Backbone interact. energy: -0.692 local terms energy: -93.304652 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 5.664 (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: 3 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -231.539537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.539537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.615651 (E_RNA) where: Base-Base interactions energy: -159.588 where: short stacking energy: -63.294 Base-Backbone interact. energy: -0.891 local terms energy: -77.136344 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -235.419483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.419483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.318702 (E_RNA) where: Base-Base interactions energy: -159.876 where: short stacking energy: -70.061 Base-Backbone interact. energy: -1.094 local terms energy: -77.348899 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 2.899 (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: 1 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -190.179309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.179309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.226447 (E_RNA) where: Base-Base interactions energy: -124.939 where: short stacking energy: -59.618 Base-Backbone interact. energy: 0.629 local terms energy: -70.916076 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -190.681644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.681644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.038031 (E_RNA) where: Base-Base interactions energy: -129.818 where: short stacking energy: -73.845 Base-Backbone interact. energy: -0.575 local terms energy: -66.645021 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -289.580298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.580298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.195403 (E_RNA) where: Base-Base interactions energy: -198.920 where: short stacking energy: -87.330 Base-Backbone interact. energy: -0.067 local terms energy: -94.208281 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 3.615 (S_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: 386 Temperature: 0.964286 Total energy: -273.388509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.388509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.377351 (E_RNA) where: Base-Base interactions energy: -192.539 where: short stacking energy: -85.746 Base-Backbone interact. energy: 0.202 local terms energy: -86.040551 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 4.989 (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: 7 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -282.575071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.575071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.407264 (E_RNA) where: Base-Base interactions energy: -193.233 where: short stacking energy: -82.467 Base-Backbone interact. energy: 0.176 local terms energy: -95.349850 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -263.845086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.845086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.379144 (E_RNA) where: Base-Base interactions energy: -176.978 where: short stacking energy: -77.977 Base-Backbone interact. energy: -0.893 local terms energy: -92.507757 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 6.534 (S_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: 386 Temperature: 1.157143 Total energy: -254.324970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.324970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.425588 (E_RNA) where: Base-Base interactions energy: -172.776 where: short stacking energy: -66.912 Base-Backbone interact. energy: -0.790 local terms energy: -84.859752 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -232.897856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.897856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.346827 (E_RNA) where: Base-Base interactions energy: -163.744 where: short stacking energy: -67.544 Base-Backbone interact. energy: -0.377 local terms energy: -72.225669 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -211.043165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.043165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.160048 (E_RNA) where: Base-Base interactions energy: -144.755 where: short stacking energy: -69.832 Base-Backbone interact. energy: -0.946 local terms energy: -69.459136 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -204.234591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.234591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.442374 (E_RNA) where: Base-Base interactions energy: -139.810 where: short stacking energy: -60.854 Base-Backbone interact. energy: -1.489 local terms energy: -68.143645 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -8.095 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: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -287.619286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.619286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.582729 (E_RNA) where: Base-Base interactions energy: -208.779 where: short stacking energy: -88.551 Base-Backbone interact. energy: 1.309 local terms energy: -84.112865 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 3.963 (S_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: 387 Temperature: 0.964286 Total energy: -274.957619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.957619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.256130 (E_RNA) where: Base-Base interactions energy: -186.798 where: short stacking energy: -86.847 Base-Backbone interact. energy: -0.451 local terms energy: -93.007501 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 5.299 (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: 387 Temperature: 1.028571 Total energy: -278.502251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.502251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.036546 (E_RNA) where: Base-Base interactions energy: -196.028 where: short stacking energy: -83.896 Base-Backbone interact. energy: -0.727 local terms energy: -87.281365 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -23.672 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: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -253.409925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.409925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.388762 (E_RNA) where: Base-Base interactions energy: -174.394 where: short stacking energy: -72.864 Base-Backbone interact. energy: -1.055 local terms energy: -81.939712 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -253.376092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.376092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.128870 (E_RNA) where: Base-Base interactions energy: -171.707 where: short stacking energy: -67.454 Base-Backbone interact. energy: -0.469 local terms energy: -87.953634 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 6.753 (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: 8 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -204.179245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.179245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.918280 (E_RNA) where: Base-Base interactions energy: -139.003 where: short stacking energy: -61.884 Base-Backbone interact. energy: -0.743 local terms energy: -74.171786 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 9.739 (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: 3 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -222.984594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.984594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.055272 (E_RNA) where: Base-Base interactions energy: -152.207 where: short stacking energy: -59.750 Base-Backbone interact. energy: -1.541 local terms energy: -71.307214 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -181.135948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.135948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.885257 (E_RNA) where: Base-Base interactions energy: -113.964 where: short stacking energy: -58.378 Base-Backbone interact. energy: -0.234 local terms energy: -74.687102 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 7.749 (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: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -286.933744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.933744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.246356 (E_RNA) where: Base-Base interactions energy: -196.992 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.953 local terms energy: -95.301138 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -281.807260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.807260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.736773 (E_RNA) where: Base-Base interactions energy: -189.681 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.394 local terms energy: -95.662616 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 3.930 (S_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: 388 Temperature: 1.028571 Total energy: -278.266147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.266147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.614222 (E_RNA) where: Base-Base interactions energy: -188.979 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.464 local terms energy: -93.170950 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -246.290614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.290614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.694159 (E_RNA) where: Base-Base interactions energy: -174.532 where: short stacking energy: -69.392 Base-Backbone interact. energy: -0.637 local terms energy: -74.524595 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -264.367113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.367113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.187609 (E_RNA) where: Base-Base interactions energy: -181.874 where: short stacking energy: -84.894 Base-Backbone interact. energy: -0.659 local terms energy: -87.654557 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 5.820 (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: 8 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -192.946441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.946441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.988036 (E_RNA) where: Base-Base interactions energy: -135.789 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.270 local terms energy: -62.928744 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -212.473980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.473980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.116038 (E_RNA) where: Base-Base interactions energy: -151.206 where: short stacking energy: -58.754 Base-Backbone interact. energy: -1.320 local terms energy: -64.589960 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -5.908 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 4.642 (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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -175.361659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.361659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.963712 (E_RNA) where: Base-Base interactions energy: -118.039 where: short stacking energy: -51.238 Base-Backbone interact. energy: -0.596 local terms energy: -63.328855 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 6.602 (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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -287.835275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.835275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.925785 (E_RNA) where: Base-Base interactions energy: -201.217 where: short stacking energy: -89.170 Base-Backbone interact. energy: -1.364 local terms energy: -92.345281 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -288.332449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.332449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.496494 (E_RNA) where: Base-Base interactions energy: -194.965 where: short stacking energy: -82.039 Base-Backbone interact. energy: -0.710 local terms energy: -98.822175 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -276.458072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.458072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.330494 (E_RNA) where: Base-Base interactions energy: -190.194 where: short stacking energy: -90.682 Base-Backbone interact. energy: -0.500 local terms energy: -89.637297 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -261.406641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.406641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.305316 (E_RNA) where: Base-Base interactions energy: -176.626 where: short stacking energy: -78.634 Base-Backbone interact. energy: -0.614 local terms energy: -91.065503 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 6.899 (S_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: 389 Temperature: 1.157143 Total energy: -224.501463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.501463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.671630 (E_RNA) where: Base-Base interactions energy: -152.753 where: short stacking energy: -64.216 Base-Backbone interact. energy: -0.770 local terms energy: -76.148599 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -213.365413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.365413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.972222 (E_RNA) where: Base-Base interactions energy: -141.015 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.631 local terms energy: -76.326718 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -14.076 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: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -173.236105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.236105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.151150 (E_RNA) where: Base-Base interactions energy: -114.304 where: short stacking energy: -57.445 Base-Backbone interact. energy: -0.418 local terms energy: -68.429630 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 9.915 (S_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: 389 Temperature: 1.350000 Total energy: -167.949462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.949462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.060840 (E_RNA) where: Base-Base interactions energy: -108.464 where: short stacking energy: -48.934 Base-Backbone interact. energy: 2.085 local terms energy: -68.681933 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -285.088998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.699610 (E_RNA) where: Base-Base interactions energy: -197.419 where: short stacking energy: -78.222 Base-Backbone interact. energy: -0.493 local terms energy: -94.787545 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 7.611 (S_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: 390 Temperature: 0.964286 Total energy: -285.523003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.523003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.738139 (E_RNA) where: Base-Base interactions energy: -196.520 where: short stacking energy: -90.141 Base-Backbone interact. energy: -1.310 local terms energy: -92.908421 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 5.215 (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: 2 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -286.248925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.248925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.983532 (E_RNA) where: Base-Base interactions energy: -197.356 where: short stacking energy: -88.082 Base-Backbone interact. energy: 0.806 local terms energy: -94.433422 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 4.735 (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: 5 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -266.018060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.018060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.327928 (E_RNA) where: Base-Base interactions energy: -172.007 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.459 local terms energy: -96.862150 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -240.868151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.868151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.511402 (E_RNA) where: Base-Base interactions energy: -173.849 where: short stacking energy: -72.634 Base-Backbone interact. energy: -1.257 local terms energy: -71.404943 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 5.643 (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: 3 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -181.740672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.740672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.333447 (E_RNA) where: Base-Base interactions energy: -118.273 where: short stacking energy: -55.636 Base-Backbone interact. energy: -0.808 local terms energy: -69.253235 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -168.237625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.237625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.276929 (E_RNA) where: Base-Base interactions energy: -95.080 where: short stacking energy: -43.505 Base-Backbone interact. energy: 0.389 local terms energy: -78.586241 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 5.039 (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: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -175.254305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.254305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.208325 (E_RNA) where: Base-Base interactions energy: -109.346 where: short stacking energy: -55.410 Base-Backbone interact. energy: -1.461 local terms energy: -75.401484 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 10.954 (S_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: 391 Temperature: 0.900000 Total energy: -285.200178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.200178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.888016 (E_RNA) where: Base-Base interactions energy: -200.994 where: short stacking energy: -90.801 Base-Backbone interact. energy: -0.788 local terms energy: -91.106561 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 7.688 (S_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: 391 Temperature: 0.964286 Total energy: -294.604993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.604993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.848647 (E_RNA) where: Base-Base interactions energy: -204.657 where: short stacking energy: -88.037 Base-Backbone interact. energy: -1.204 local terms energy: -93.987772 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 5.244 (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: 2 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -271.170010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.170010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.111309 (E_RNA) where: Base-Base interactions energy: -190.519 where: short stacking energy: -77.525 Base-Backbone interact. energy: -1.202 local terms energy: -83.390767 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 3.941 (S_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: 391 Temperature: 1.092857 Total energy: -257.127155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.127155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.701663 (E_RNA) where: Base-Base interactions energy: -171.478 where: short stacking energy: -62.272 Base-Backbone interact. energy: 0.124 local terms energy: -88.347767 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 2.575 (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: 5 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -263.979558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.979558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.400820 (E_RNA) where: Base-Base interactions energy: -192.798 where: short stacking energy: -78.100 Base-Backbone interact. energy: -1.196 local terms energy: -74.406579 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -10.554 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -182.204964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.204964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.706987 (E_RNA) where: Base-Base interactions energy: -122.563 where: short stacking energy: -59.052 Base-Backbone interact. energy: -1.108 local terms energy: -68.036360 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 9.502 (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: 1 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -185.261334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.261334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.534926 (E_RNA) where: Base-Base interactions energy: -113.801 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.190 local terms energy: -75.544321 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -16.682 Dist. restrs. and SS energy: 4.274 (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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -165.217547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.217547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.384587 (E_RNA) where: Base-Base interactions energy: -104.373 where: short stacking energy: -54.853 Base-Backbone interact. energy: 2.014 local terms energy: -68.024888 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -12.282 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -296.775499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.775499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.249939 (E_RNA) where: Base-Base interactions energy: -215.548 where: short stacking energy: -82.612 Base-Backbone interact. energy: 0.301 local terms energy: -86.003595 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 4.474 (S_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: 392 Temperature: 0.964286 Total energy: -275.469515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.469515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.112931 (E_RNA) where: Base-Base interactions energy: -185.609 where: short stacking energy: -75.235 Base-Backbone interact. energy: 0.721 local terms energy: -96.224988 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -264.290729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.290729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.975982 (E_RNA) where: Base-Base interactions energy: -183.287 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.458 local terms energy: -84.230362 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -21.385 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: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -247.332661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.332661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.654189 (E_RNA) where: Base-Base interactions energy: -178.564 where: short stacking energy: -78.557 Base-Backbone interact. energy: -0.897 local terms energy: -72.192739 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -266.232438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.232438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.637317 (E_RNA) where: Base-Base interactions energy: -184.338 where: short stacking energy: -78.593 Base-Backbone interact. energy: -1.820 local terms energy: -84.478798 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 4.405 (S_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: 392 Temperature: 1.221429 Total energy: -198.489116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.489116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.503807 (E_RNA) where: Base-Base interactions energy: -130.867 where: short stacking energy: -57.065 Base-Backbone interact. energy: -0.578 local terms energy: -73.059219 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -163.455209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.455209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.391676 (E_RNA) where: Base-Base interactions energy: -113.340 where: short stacking energy: -52.774 Base-Backbone interact. energy: -0.987 local terms energy: -57.064002 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -9.796 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -154.707781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.707781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.983708 (E_RNA) where: Base-Base interactions energy: -108.473 where: short stacking energy: -48.385 Base-Backbone interact. energy: -0.265 local terms energy: -50.245635 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -7.575 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -304.132791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.132791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.795406 (E_RNA) where: Base-Base interactions energy: -223.741 where: short stacking energy: -95.493 Base-Backbone interact. energy: -1.136 local terms energy: -83.917937 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 4.663 (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: 6 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -286.295467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.295467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.207527 (E_RNA) where: Base-Base interactions energy: -190.026 where: short stacking energy: -75.396 Base-Backbone interact. energy: -0.713 local terms energy: -98.467948 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -265.303495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.303495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.090698 (E_RNA) where: Base-Base interactions energy: -172.776 where: short stacking energy: -77.165 Base-Backbone interact. energy: 0.621 local terms energy: -96.936155 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 3.787 (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: 4 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -251.445272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.445272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.407749 (E_RNA) where: Base-Base interactions energy: -162.957 where: short stacking energy: -68.421 Base-Backbone interact. energy: -1.111 local terms energy: -91.339626 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -19.995 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: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -252.848060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.848060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.565531 (E_RNA) where: Base-Base interactions energy: -159.468 where: short stacking energy: -66.094 Base-Backbone interact. energy: -0.589 local terms energy: -98.507708 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -190.528529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.528529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.560983 (E_RNA) where: Base-Base interactions energy: -123.404 where: short stacking energy: -50.947 Base-Backbone interact. energy: -1.026 local terms energy: -71.131499 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 5.032 (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: 8 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -151.497798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.497798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.373160 (E_RNA) where: Base-Base interactions energy: -97.300 where: short stacking energy: -52.714 Base-Backbone interact. energy: -0.599 local terms energy: -60.475064 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: 1.505 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -140.013360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.013360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.206004 (E_RNA) where: Base-Base interactions energy: -93.589 where: short stacking energy: -36.690 Base-Backbone interact. energy: -1.643 local terms energy: -53.974445 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -0.878 Dist. restrs. and SS energy: 9.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -306.001599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.001599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.335264 (E_RNA) where: Base-Base interactions energy: -219.205 where: short stacking energy: -90.765 Base-Backbone interact. energy: -1.196 local terms energy: -89.934200 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 4.334 (S_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: 394 Temperature: 0.964286 Total energy: -289.192884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.192884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.970755 (E_RNA) where: Base-Base interactions energy: -197.545 where: short stacking energy: -85.773 Base-Backbone interact. energy: -0.898 local terms energy: -94.527591 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -25.957 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: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -289.750571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.750571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.945294 (E_RNA) where: Base-Base interactions energy: -199.980 where: short stacking energy: -92.973 Base-Backbone interact. energy: -1.243 local terms energy: -93.722322 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -251.598164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.598164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.119557 (E_RNA) where: Base-Base interactions energy: -172.119 where: short stacking energy: -72.381 Base-Backbone interact. energy: -0.502 local terms energy: -83.498440 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 4.521 (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: 5 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -260.136651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.136651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.956247 (E_RNA) where: Base-Base interactions energy: -174.885 where: short stacking energy: -67.639 Base-Backbone interact. energy: -0.171 local terms energy: -88.900106 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 3.820 (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: 3 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -193.713554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.713554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.721306 (E_RNA) where: Base-Base interactions energy: -137.228 where: short stacking energy: -65.384 Base-Backbone interact. energy: 1.584 local terms energy: -63.076612 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -186.490197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.490197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.259992 (E_RNA) where: Base-Base interactions energy: -114.539 where: short stacking energy: -52.880 Base-Backbone interact. energy: 2.371 local terms energy: -79.091632 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -158.582944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.582944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.054905 (E_RNA) where: Base-Base interactions energy: -106.638 where: short stacking energy: -45.443 Base-Backbone interact. energy: 0.018 local terms energy: -60.434482 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 8.472 (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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -313.669356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.669356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.667459 (E_RNA) where: Base-Base interactions energy: -219.514 where: short stacking energy: -93.426 Base-Backbone interact. energy: -1.662 local terms energy: -96.490971 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -279.774678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.774678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.224374 (E_RNA) where: Base-Base interactions energy: -196.319 where: short stacking energy: -77.384 Base-Backbone interact. energy: -1.133 local terms energy: -87.771768 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 5.450 (S_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: 395 Temperature: 1.028571 Total energy: -288.843916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.843916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.300215 (E_RNA) where: Base-Base interactions energy: -197.801 where: short stacking energy: -87.132 Base-Backbone interact. energy: 0.021 local terms energy: -97.521008 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -252.364675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.364675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.538959 (E_RNA) where: Base-Base interactions energy: -172.844 where: short stacking energy: -70.655 Base-Backbone interact. energy: -1.464 local terms energy: -81.230972 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -237.912137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.912137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.751380 (E_RNA) where: Base-Base interactions energy: -164.093 where: short stacking energy: -73.018 Base-Backbone interact. energy: -0.573 local terms energy: -79.085434 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 5.839 (S_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: 395 Temperature: 1.221429 Total energy: -180.212281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.212281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.055878 (E_RNA) where: Base-Base interactions energy: -111.483 where: short stacking energy: -64.139 Base-Backbone interact. energy: -0.385 local terms energy: -80.187793 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 11.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -202.425450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.425450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.495814 (E_RNA) where: Base-Base interactions energy: -151.647 where: short stacking energy: -61.690 Base-Backbone interact. energy: -3.064 local terms energy: -55.784921 where: bonds (distance) C4'-P energy: -1.637 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 8.070 (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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -176.941963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.941963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.083091 (E_RNA) where: Base-Base interactions energy: -127.988 where: short stacking energy: -51.181 Base-Backbone interact. energy: -1.534 local terms energy: -53.561166 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -0.699 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -297.852766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.852766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.236223 (E_RNA) where: Base-Base interactions energy: -215.319 where: short stacking energy: -82.954 Base-Backbone interact. energy: -0.760 local terms energy: -86.157433 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -285.177250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.177250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.599629 (E_RNA) where: Base-Base interactions energy: -197.686 where: short stacking energy: -84.818 Base-Backbone interact. energy: -1.833 local terms energy: -92.080627 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 6.422 (S_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: 396 Temperature: 1.028571 Total energy: -281.327178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.327178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.468578 (E_RNA) where: Base-Base interactions energy: -194.925 where: short stacking energy: -89.654 Base-Backbone interact. energy: -0.179 local terms energy: -92.364821 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -253.865083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.865083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.336606 (E_RNA) where: Base-Base interactions energy: -171.033 where: short stacking energy: -73.592 Base-Backbone interact. energy: -1.327 local terms energy: -89.976818 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -238.060921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.060921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.055463 (E_RNA) where: Base-Base interactions energy: -160.737 where: short stacking energy: -72.637 Base-Backbone interact. energy: -0.882 local terms energy: -82.436635 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 5.995 (S_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: 396 Temperature: 1.221429 Total energy: -170.368634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.368634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.781344 (E_RNA) where: Base-Base interactions energy: -105.222 where: short stacking energy: -57.417 Base-Backbone interact. energy: 0.531 local terms energy: -75.090125 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 9.413 (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: 1 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -188.441331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.441331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.446972 (E_RNA) where: Base-Base interactions energy: -133.264 where: short stacking energy: -52.001 Base-Backbone interact. energy: -0.488 local terms energy: -62.694081 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -194.232163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.232163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.529478 (E_RNA) where: Base-Base interactions energy: -123.397 where: short stacking energy: -56.462 Base-Backbone interact. energy: -0.804 local terms energy: -74.328191 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -292.407207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.407207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.033709 (E_RNA) where: Base-Base interactions energy: -203.778 where: short stacking energy: -91.028 Base-Backbone interact. energy: 0.647 local terms energy: -92.902817 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -288.149167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.149167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.833524 (E_RNA) where: Base-Base interactions energy: -194.767 where: short stacking energy: -88.961 Base-Backbone interact. energy: -0.641 local terms energy: -99.426066 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 6.684 (S_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: 397 Temperature: 1.028571 Total energy: -269.356782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.356782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.357758 (E_RNA) where: Base-Base interactions energy: -188.366 where: short stacking energy: -91.349 Base-Backbone interact. energy: -1.120 local terms energy: -84.871748 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -275.572527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.572527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.212917 (E_RNA) where: Base-Base interactions energy: -194.489 where: short stacking energy: -84.771 Base-Backbone interact. energy: 0.212 local terms energy: -86.935479 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 5.640 (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: 4 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -243.174859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.174859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.943087 (E_RNA) where: Base-Base interactions energy: -166.365 where: short stacking energy: -71.940 Base-Backbone interact. energy: -0.789 local terms energy: -79.789207 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -178.511910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.511910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.312257 (E_RNA) where: Base-Base interactions energy: -118.574 where: short stacking energy: -60.226 Base-Backbone interact. energy: -0.305 local terms energy: -65.433395 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 5.800 (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: 8 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -191.753378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.753378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.497846 (E_RNA) where: Base-Base interactions energy: -136.836 where: short stacking energy: -66.302 Base-Backbone interact. energy: -0.546 local terms energy: -66.116467 where: bonds (distance) C4'-P energy: -8.088 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 11.744 (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: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -181.590851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.590851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.355876 (E_RNA) where: Base-Base interactions energy: -124.815 where: short stacking energy: -56.639 Base-Backbone interact. energy: -0.700 local terms energy: -65.840629 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 9.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -289.833780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.833780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.012461 (E_RNA) where: Base-Base interactions energy: -198.261 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.678 local terms energy: -98.074162 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 7.179 (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: 7 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -293.796539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.796539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.164368 (E_RNA) where: Base-Base interactions energy: -205.909 where: short stacking energy: -83.533 Base-Backbone interact. energy: -1.960 local terms energy: -89.295139 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 3.368 (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: 5 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -269.506127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.506127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.100310 (E_RNA) where: Base-Base interactions energy: -181.389 where: short stacking energy: -78.375 Base-Backbone interact. energy: -0.689 local terms energy: -91.022337 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 3.594 (S_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: 398 Temperature: 1.092857 Total energy: -257.970597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.970597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.494407 (E_RNA) where: Base-Base interactions energy: -173.437 where: short stacking energy: -76.773 Base-Backbone interact. energy: 0.991 local terms energy: -91.048771 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -251.602785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.602785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.846600 (E_RNA) where: Base-Base interactions energy: -173.475 where: short stacking energy: -72.071 Base-Backbone interact. energy: -1.239 local terms energy: -81.132950 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -199.562771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.562771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.325004 (E_RNA) where: Base-Base interactions energy: -137.938 where: short stacking energy: -68.636 Base-Backbone interact. energy: -0.165 local terms energy: -71.222537 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 9.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -203.762634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.762634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.430568 (E_RNA) where: Base-Base interactions energy: -139.670 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.255 local terms energy: -72.505829 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 8.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -151.356700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.356700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.240182 (E_RNA) where: Base-Base interactions energy: -94.114 where: short stacking energy: -38.599 Base-Backbone interact. energy: -1.227 local terms energy: -63.899648 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -290.622344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.622344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.538696 (E_RNA) where: Base-Base interactions energy: -200.637 where: short stacking energy: -92.621 Base-Backbone interact. energy: -1.563 local terms energy: -94.338289 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 5.916 (S_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: 399 Temperature: 0.964286 Total energy: -283.180641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.180641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.946672 (E_RNA) where: Base-Base interactions energy: -201.437 where: short stacking energy: -83.635 Base-Backbone interact. energy: -1.028 local terms energy: -83.482387 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -23.744 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: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -286.392805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.392805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.913593 (E_RNA) where: Base-Base interactions energy: -187.726 where: short stacking energy: -86.164 Base-Backbone interact. energy: -1.756 local terms energy: -100.431519 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 3.521 (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: 4 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -249.293446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.293446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.860685 (E_RNA) where: Base-Base interactions energy: -176.315 where: short stacking energy: -63.203 Base-Backbone interact. energy: -1.322 local terms energy: -76.223751 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -15.104 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: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -256.510582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.510582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.042321 (E_RNA) where: Base-Base interactions energy: -172.625 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.621 local terms energy: -89.796551 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 6.532 (S_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: 399 Temperature: 1.221429 Total energy: -198.781557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.781557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.692789 (E_RNA) where: Base-Base interactions energy: -136.122 where: short stacking energy: -62.288 Base-Backbone interact. energy: -0.739 local terms energy: -71.831880 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 9.911 (S_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: 399 Temperature: 1.285714 Total energy: -199.189848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.189848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.987514 (E_RNA) where: Base-Base interactions energy: -130.142 where: short stacking energy: -61.983 Base-Backbone interact. energy: 1.694 local terms energy: -80.539533 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 9.798 (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: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -182.746472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.746472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.858209 (E_RNA) where: Base-Base interactions energy: -132.817 where: short stacking energy: -52.638 Base-Backbone interact. energy: -0.647 local terms energy: -53.394729 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -293.398331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.398331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.169753 (E_RNA) where: Base-Base interactions energy: -196.602 where: short stacking energy: -83.902 Base-Backbone interact. energy: -0.781 local terms energy: -101.787079 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -287.848404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.848404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.511244 (E_RNA) where: Base-Base interactions energy: -197.811 where: short stacking energy: -86.431 Base-Backbone interact. energy: 0.460 local terms energy: -94.160016 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -271.220075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.220075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.547614 (E_RNA) where: Base-Base interactions energy: -184.885 where: short stacking energy: -83.309 Base-Backbone interact. energy: -0.493 local terms energy: -92.169717 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -242.589121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.589121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.006783 (E_RNA) where: Base-Base interactions energy: -163.238 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.968 local terms energy: -80.800136 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -20.610 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: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -261.812934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.812934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.350041 (E_RNA) where: Base-Base interactions energy: -175.765 where: short stacking energy: -71.869 Base-Backbone interact. energy: -0.427 local terms energy: -89.157658 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 3.537 (S_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: 400 Temperature: 1.221429 Total energy: -191.213812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.213812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.716215 (E_RNA) where: Base-Base interactions energy: -123.853 where: short stacking energy: -53.821 Base-Backbone interact. energy: -0.211 local terms energy: -76.652613 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 9.502 (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: 3 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -205.384884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.384884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.904397 (E_RNA) where: Base-Base interactions energy: -141.549 where: short stacking energy: -53.471 Base-Backbone interact. energy: -0.940 local terms energy: -68.415187 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -177.592653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.592653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.730223 (E_RNA) where: Base-Base interactions energy: -115.337 where: short stacking energy: -44.481 Base-Backbone interact. energy: -0.437 local terms energy: -67.956671 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -279.627454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.627454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.684266 (E_RNA) where: Base-Base interactions energy: -191.557 where: short stacking energy: -81.174 Base-Backbone interact. energy: -0.911 local terms energy: -93.216144 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -280.451706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.451706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.816093 (E_RNA) where: Base-Base interactions energy: -188.441 where: short stacking energy: -86.088 Base-Backbone interact. energy: -1.673 local terms energy: -97.702449 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -276.649638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.649638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.853186 (E_RNA) where: Base-Base interactions energy: -192.400 where: short stacking energy: -81.241 Base-Backbone interact. energy: -1.268 local terms energy: -87.184697 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -259.790465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.790465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.233473 (E_RNA) where: Base-Base interactions energy: -179.595 where: short stacking energy: -75.649 Base-Backbone interact. energy: 0.093 local terms energy: -83.731071 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -232.776974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.776974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.257199 (E_RNA) where: Base-Base interactions energy: -168.783 where: short stacking energy: -64.355 Base-Backbone interact. energy: -0.325 local terms energy: -67.149316 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -14.962 Dist. restrs. and SS energy: 3.480 (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: 3 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -203.474556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.474556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.201663 (E_RNA) where: Base-Base interactions energy: -141.435 where: short stacking energy: -66.586 Base-Backbone interact. energy: 1.219 local terms energy: -67.985217 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -169.360561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.360561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.548292 (E_RNA) where: Base-Base interactions energy: -104.941 where: short stacking energy: -48.205 Base-Backbone interact. energy: -0.021 local terms energy: -72.586345 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -164.286531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.286531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.173847 (E_RNA) where: Base-Base interactions energy: -105.696 where: short stacking energy: -54.958 Base-Backbone interact. energy: -0.556 local terms energy: -65.921649 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 7.887 (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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -284.314658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.314658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.161565 (E_RNA) where: Base-Base interactions energy: -188.089 where: short stacking energy: -75.299 Base-Backbone interact. energy: -0.843 local terms energy: -101.230247 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -288.519828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.519828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.733975 (E_RNA) where: Base-Base interactions energy: -202.625 where: short stacking energy: -91.441 Base-Backbone interact. energy: -0.521 local terms energy: -90.588701 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 5.214 (S_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: 402 Temperature: 1.028571 Total energy: -270.306795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.306795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.537036 (E_RNA) where: Base-Base interactions energy: -186.992 where: short stacking energy: -83.191 Base-Backbone interact. energy: -0.407 local terms energy: -86.137445 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -20.815 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: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -278.870371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.870371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.768464 (E_RNA) where: Base-Base interactions energy: -192.815 where: short stacking energy: -91.020 Base-Backbone interact. energy: -0.388 local terms energy: -90.565446 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -219.974901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.974901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.057320 (E_RNA) where: Base-Base interactions energy: -152.725 where: short stacking energy: -60.725 Base-Backbone interact. energy: -0.206 local terms energy: -74.126634 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -200.992546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.992546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.987332 (E_RNA) where: Base-Base interactions energy: -126.587 where: short stacking energy: -54.497 Base-Backbone interact. energy: -1.275 local terms energy: -77.125266 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 3.995 (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: 402 Temperature: 1.285714 Total energy: -163.255833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.255833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.792557 (E_RNA) where: Base-Base interactions energy: -112.720 where: short stacking energy: -39.441 Base-Backbone interact. energy: -0.237 local terms energy: -54.836341 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 4.537 (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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -172.371090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.371090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.922615 (E_RNA) where: Base-Base interactions energy: -103.328 where: short stacking energy: -48.354 Base-Backbone interact. energy: -1.267 local terms energy: -72.327720 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -291.786726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.786726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.746809 (E_RNA) where: Base-Base interactions energy: -201.086 where: short stacking energy: -80.405 Base-Backbone interact. energy: -0.639 local terms energy: -96.022207 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -287.546750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.546750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.212818 (E_RNA) where: Base-Base interactions energy: -197.276 where: short stacking energy: -75.769 Base-Backbone interact. energy: -0.652 local terms energy: -96.284608 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -262.165823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.165823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.262213 (E_RNA) where: Base-Base interactions energy: -174.718 where: short stacking energy: -75.621 Base-Backbone interact. energy: -1.139 local terms energy: -89.405810 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -265.886775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.886775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.634110 (E_RNA) where: Base-Base interactions energy: -192.383 where: short stacking energy: -76.526 Base-Backbone interact. energy: -0.491 local terms energy: -76.760234 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -226.505587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.505587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.309668 (E_RNA) where: Base-Base interactions energy: -156.285 where: short stacking energy: -66.076 Base-Backbone interact. energy: -0.837 local terms energy: -73.188175 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 3.804 (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: 3 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -220.622305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.622305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.076069 (E_RNA) where: Base-Base interactions energy: -146.382 where: short stacking energy: -60.236 Base-Backbone interact. energy: -0.644 local terms energy: -77.049698 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -171.964522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.964522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.902987 (E_RNA) where: Base-Base interactions energy: -111.800 where: short stacking energy: -52.722 Base-Backbone interact. energy: 0.095 local terms energy: -67.197874 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 6.938 (S_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: 403 Temperature: 1.350000 Total energy: -168.754269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.754269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.999944 (E_RNA) where: Base-Base interactions energy: -110.693 where: short stacking energy: -44.511 Base-Backbone interact. energy: -0.744 local terms energy: -63.563551 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -297.465723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.465723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.448909 (E_RNA) where: Base-Base interactions energy: -199.366 where: short stacking energy: -81.420 Base-Backbone interact. energy: -0.805 local terms energy: -102.278187 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -287.439940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.439940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.992650 (E_RNA) where: Base-Base interactions energy: -193.974 where: short stacking energy: -81.528 Base-Backbone interact. energy: -1.449 local terms energy: -97.570438 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 5.553 (S_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: 404 Temperature: 1.028571 Total energy: -282.041335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.041335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.350615 (E_RNA) where: Base-Base interactions energy: -195.673 where: short stacking energy: -80.886 Base-Backbone interact. energy: 0.358 local terms energy: -90.035685 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -271.836544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.836544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.317120 (E_RNA) where: Base-Base interactions energy: -186.484 where: short stacking energy: -78.551 Base-Backbone interact. energy: 0.432 local terms energy: -91.265495 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -244.114944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.114944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.605034 (E_RNA) where: Base-Base interactions energy: -172.810 where: short stacking energy: -61.804 Base-Backbone interact. energy: -1.502 local terms energy: -73.292776 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -8.978 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 3.490 (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: 3 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -197.551369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.551369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.344333 (E_RNA) where: Base-Base interactions energy: -136.043 where: short stacking energy: -59.701 Base-Backbone interact. energy: -0.827 local terms energy: -68.475051 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -189.657751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.657751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.571594 (E_RNA) where: Base-Base interactions energy: -128.187 where: short stacking energy: -63.057 Base-Backbone interact. energy: -0.364 local terms energy: -65.020562 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 3.914 (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: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -140.825904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.825904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.160952 (E_RNA) where: Base-Base interactions energy: -99.548 where: short stacking energy: -49.477 Base-Backbone interact. energy: -0.511 local terms energy: -48.102002 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -1.516 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 7.335 (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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -306.620228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.620228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.282078 (E_RNA) where: Base-Base interactions energy: -203.633 where: short stacking energy: -91.384 Base-Backbone interact. energy: -0.895 local terms energy: -106.753770 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -268.993794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.993794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.620460 (E_RNA) where: Base-Base interactions energy: -181.481 where: short stacking energy: -74.273 Base-Backbone interact. energy: -0.627 local terms energy: -92.512944 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -287.594769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.594769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.096347 (E_RNA) where: Base-Base interactions energy: -193.856 where: short stacking energy: -89.501 Base-Backbone interact. energy: 0.081 local terms energy: -100.321112 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 6.502 (S_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: 405 Temperature: 1.092857 Total energy: -275.803490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.803490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.521500 (E_RNA) where: Base-Base interactions energy: -184.825 where: short stacking energy: -79.636 Base-Backbone interact. energy: -0.561 local terms energy: -96.135976 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 5.718 (S_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: 405 Temperature: 1.157143 Total energy: -255.008703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.008703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.226958 (E_RNA) where: Base-Base interactions energy: -181.662 where: short stacking energy: -75.780 Base-Backbone interact. energy: -0.890 local terms energy: -75.674990 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -202.867863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.867863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.910205 (E_RNA) where: Base-Base interactions energy: -136.107 where: short stacking energy: -65.499 Base-Backbone interact. energy: 0.567 local terms energy: -72.370424 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -194.132149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.132149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.102684 (E_RNA) where: Base-Base interactions energy: -124.457 where: short stacking energy: -56.188 Base-Backbone interact. energy: -0.348 local terms energy: -73.298584 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -11.813 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -154.609829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.609829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.061748 (E_RNA) where: Base-Base interactions energy: -105.718 where: short stacking energy: -34.977 Base-Backbone interact. energy: -1.691 local terms energy: -53.652711 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -299.399108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.399108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.723995 (E_RNA) where: Base-Base interactions energy: -207.500 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.995 local terms energy: -97.228901 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 6.325 (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: 406 Temperature: 0.964286 Total energy: -276.610974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.610974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.080559 (E_RNA) where: Base-Base interactions energy: -192.402 where: short stacking energy: -78.890 Base-Backbone interact. energy: 0.483 local terms energy: -89.161710 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 4.470 (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: 4 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -273.578493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.578493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.432053 (E_RNA) where: Base-Base interactions energy: -188.114 where: short stacking energy: -79.405 Base-Backbone interact. energy: -0.516 local terms energy: -88.801597 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 3.854 (S_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: 406 Temperature: 1.092857 Total energy: -264.199827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.199827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.219766 (E_RNA) where: Base-Base interactions energy: -179.592 where: short stacking energy: -84.956 Base-Backbone interact. energy: -0.599 local terms energy: -89.028313 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 5.020 (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: 6 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -251.921033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.921033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.628826 (E_RNA) where: Base-Base interactions energy: -168.467 where: short stacking energy: -78.571 Base-Backbone interact. energy: -0.506 local terms energy: -86.655167 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -238.036826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.036826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.649194 (E_RNA) where: Base-Base interactions energy: -150.267 where: short stacking energy: -72.391 Base-Backbone interact. energy: -0.970 local terms energy: -89.412134 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -19.731 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: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -177.507653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.507653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.147174 (E_RNA) where: Base-Base interactions energy: -126.282 where: short stacking energy: -59.722 Base-Backbone interact. energy: 1.007 local terms energy: -57.872096 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -161.112864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.112864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.711586 (E_RNA) where: Base-Base interactions energy: -110.781 where: short stacking energy: -58.481 Base-Backbone interact. energy: -0.297 local terms energy: -64.633052 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 14.599 (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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -310.343592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.343592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.384981 (E_RNA) where: Base-Base interactions energy: -213.800 where: short stacking energy: -95.507 Base-Backbone interact. energy: -1.442 local terms energy: -101.142847 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -282.945093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.945093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.687090 (E_RNA) where: Base-Base interactions energy: -195.247 where: short stacking energy: -81.775 Base-Backbone interact. energy: -0.315 local terms energy: -91.124753 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 3.742 (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: 407 Temperature: 1.028571 Total energy: -278.758868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.758868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.411909 (E_RNA) where: Base-Base interactions energy: -196.450 where: short stacking energy: -80.784 Base-Backbone interact. energy: -1.335 local terms energy: -84.627524 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 3.653 (S_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: 407 Temperature: 1.092857 Total energy: -261.482054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.482054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.662724 (E_RNA) where: Base-Base interactions energy: -180.778 where: short stacking energy: -76.497 Base-Backbone interact. energy: -1.247 local terms energy: -85.638119 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -11.495 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -246.633428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.633428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.447499 (E_RNA) where: Base-Base interactions energy: -174.106 where: short stacking energy: -61.365 Base-Backbone interact. energy: -0.679 local terms energy: -75.663080 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -17.803 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: 3 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -218.718313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.718313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.978455 (E_RNA) where: Base-Base interactions energy: -147.195 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.322 local terms energy: -79.461258 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 8.260 (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: 1 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -199.322375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.322375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.168682 (E_RNA) where: Base-Base interactions energy: -128.840 where: short stacking energy: -55.424 Base-Backbone interact. energy: 1.927 local terms energy: -75.255248 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 2.846 (S_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: 407 Temperature: 1.350000 Total energy: -159.324125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.324125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.959655 (E_RNA) where: Base-Base interactions energy: -101.847 where: short stacking energy: -40.031 Base-Backbone interact. energy: -0.493 local terms energy: -63.619595 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -289.033815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.033815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.128431 (E_RNA) where: Base-Base interactions energy: -200.304 where: short stacking energy: -89.302 Base-Backbone interact. energy: -0.518 local terms energy: -94.306594 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -290.585922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.585922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.305526 (E_RNA) where: Base-Base interactions energy: -194.963 where: short stacking energy: -83.813 Base-Backbone interact. energy: -1.320 local terms energy: -101.022060 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 6.720 (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: 7 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -262.435961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.435961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.885462 (E_RNA) where: Base-Base interactions energy: -173.540 where: short stacking energy: -74.901 Base-Backbone interact. energy: -0.631 local terms energy: -93.714210 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 5.450 (S_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: 408 Temperature: 1.092857 Total energy: -256.882009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.882009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.584111 (E_RNA) where: Base-Base interactions energy: -171.791 where: short stacking energy: -68.311 Base-Backbone interact. energy: -0.325 local terms energy: -92.467600 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 7.702 (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: 6 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -243.155125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.155125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.804681 (E_RNA) where: Base-Base interactions energy: -168.812 where: short stacking energy: -80.632 Base-Backbone interact. energy: -0.435 local terms energy: -76.558313 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -19.762 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -222.595006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.595006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.528217 (E_RNA) where: Base-Base interactions energy: -151.219 where: short stacking energy: -71.667 Base-Backbone interact. energy: -0.105 local terms energy: -78.204361 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 6.933 (S_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: 408 Temperature: 1.285714 Total energy: -180.128260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.128260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.722880 (E_RNA) where: Base-Base interactions energy: -113.749 where: short stacking energy: -55.561 Base-Backbone interact. energy: -0.888 local terms energy: -74.085634 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 8.595 (S_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: 408 Temperature: 1.350000 Total energy: -188.058894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.058894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.982346 (E_RNA) where: Base-Base interactions energy: -116.912 where: short stacking energy: -59.105 Base-Backbone interact. energy: -0.010 local terms energy: -76.059712 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -286.370213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.370213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.536110 (E_RNA) where: Base-Base interactions energy: -196.714 where: short stacking energy: -87.113 Base-Backbone interact. energy: -0.850 local terms energy: -94.972183 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 6.166 (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: 5 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -282.450985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.450985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.453732 (E_RNA) where: Base-Base interactions energy: -188.374 where: short stacking energy: -78.283 Base-Backbone interact. energy: -1.000 local terms energy: -99.078986 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 6.003 (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: 409 Temperature: 1.028571 Total energy: -262.417416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.417416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.685628 (E_RNA) where: Base-Base interactions energy: -178.801 where: short stacking energy: -76.874 Base-Backbone interact. energy: -0.113 local terms energy: -85.772064 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -21.013 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: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -252.733520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.733520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.873540 (E_RNA) where: Base-Base interactions energy: -177.093 where: short stacking energy: -85.051 Base-Backbone interact. energy: -1.374 local terms energy: -82.405928 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -9.852 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -245.201340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.201340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.866272 (E_RNA) where: Base-Base interactions energy: -166.282 where: short stacking energy: -80.153 Base-Backbone interact. energy: -1.118 local terms energy: -84.466676 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 6.665 (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: 3 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -244.487173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.487173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.576391 (E_RNA) where: Base-Base interactions energy: -168.941 where: short stacking energy: -83.306 Base-Backbone interact. energy: -0.820 local terms energy: -79.815668 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -216.702660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.702660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.667319 (E_RNA) where: Base-Base interactions energy: -140.166 where: short stacking energy: -57.835 Base-Backbone interact. energy: 0.560 local terms energy: -80.061702 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 2.965 (S_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: 409 Temperature: 1.350000 Total energy: -169.353625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.353625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.302160 (E_RNA) where: Base-Base interactions energy: -122.641 where: short stacking energy: -50.967 Base-Backbone interact. energy: 3.683 local terms energy: -60.344014 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 9.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -288.667825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.667825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.075006 (E_RNA) where: Base-Base interactions energy: -198.510 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.148 local terms energy: -95.416263 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 5.407 (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: 4 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -277.705523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.705523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.207015 (E_RNA) where: Base-Base interactions energy: -186.777 where: short stacking energy: -74.126 Base-Backbone interact. energy: -0.866 local terms energy: -95.564179 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -275.857148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.857148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.026242 (E_RNA) where: Base-Base interactions energy: -185.988 where: short stacking energy: -88.538 Base-Backbone interact. energy: -0.406 local terms energy: -93.632266 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 4.169 (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: 410 Temperature: 1.092857 Total energy: -266.856197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.856197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.981240 (E_RNA) where: Base-Base interactions energy: -178.046 where: short stacking energy: -81.081 Base-Backbone interact. energy: -1.009 local terms energy: -91.926486 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -223.881402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.881402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.139644 (E_RNA) where: Base-Base interactions energy: -155.101 where: short stacking energy: -64.619 Base-Backbone interact. energy: -0.256 local terms energy: -72.782785 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -226.775896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.775896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.909162 (E_RNA) where: Base-Base interactions energy: -165.121 where: short stacking energy: -71.555 Base-Backbone interact. energy: -0.598 local terms energy: -65.189833 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -9.132 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -187.705621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.705621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.669887 (E_RNA) where: Base-Base interactions energy: -123.905 where: short stacking energy: -60.609 Base-Backbone interact. energy: -0.093 local terms energy: -71.671056 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -205.981982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.981982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.544097 (E_RNA) where: Base-Base interactions energy: -130.153 where: short stacking energy: -53.103 Base-Backbone interact. energy: -0.072 local terms energy: -79.319541 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 3.562 (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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -295.306954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.306954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.450252 (E_RNA) where: Base-Base interactions energy: -191.813 where: short stacking energy: -83.095 Base-Backbone interact. energy: -1.448 local terms energy: -109.189310 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 7.143 (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: 2 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -279.602044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.602044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.658250 (E_RNA) where: Base-Base interactions energy: -193.572 where: short stacking energy: -81.982 Base-Backbone interact. energy: -0.597 local terms energy: -90.489075 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -277.688712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.688712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.838959 (E_RNA) where: Base-Base interactions energy: -192.978 where: short stacking energy: -73.788 Base-Backbone interact. energy: -0.695 local terms energy: -89.166354 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 5.150 (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: 7 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -264.049857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.049857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.345926 (E_RNA) where: Base-Base interactions energy: -175.809 where: short stacking energy: -75.552 Base-Backbone interact. energy: -0.945 local terms energy: -90.591984 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 3.296 (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: 411 Temperature: 1.157143 Total energy: -213.413333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.413333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.228777 (E_RNA) where: Base-Base interactions energy: -157.321 where: short stacking energy: -66.142 Base-Backbone interact. energy: -1.178 local terms energy: -58.729440 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 3.815 (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: 6 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -223.887685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.887685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.269295 (E_RNA) where: Base-Base interactions energy: -156.934 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.463 local terms energy: -69.872970 where: bonds (distance) C4'-P energy: -8.243 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -189.668158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.668158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.628586 (E_RNA) where: Base-Base interactions energy: -124.989 where: short stacking energy: -52.868 Base-Backbone interact. energy: -0.356 local terms energy: -72.283500 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 7.960 (S_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: 411 Temperature: 1.350000 Total energy: -156.702669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.702669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.451847 (E_RNA) where: Base-Base interactions energy: -106.652 where: short stacking energy: -43.482 Base-Backbone interact. energy: -0.781 local terms energy: -56.019468 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 6.749 (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: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -292.387100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.387100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.433030 (E_RNA) where: Base-Base interactions energy: -194.965 where: short stacking energy: -92.372 Base-Backbone interact. energy: -1.175 local terms energy: -102.293136 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -288.834554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.834554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.859891 (E_RNA) where: Base-Base interactions energy: -187.886 where: short stacking energy: -80.224 Base-Backbone interact. energy: -1.075 local terms energy: -105.897953 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -261.848472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.848472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.870692 (E_RNA) where: Base-Base interactions energy: -177.382 where: short stacking energy: -79.078 Base-Backbone interact. energy: -1.196 local terms energy: -87.292212 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -256.596066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.596066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.952478 (E_RNA) where: Base-Base interactions energy: -168.815 where: short stacking energy: -67.836 Base-Backbone interact. energy: -1.004 local terms energy: -90.133232 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -230.524964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.524964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.045786 (E_RNA) where: Base-Base interactions energy: -159.404 where: short stacking energy: -60.455 Base-Backbone interact. energy: -0.365 local terms energy: -74.276802 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 3.521 (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: 6 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -207.237053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.237053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.073268 (E_RNA) where: Base-Base interactions energy: -138.527 where: short stacking energy: -61.774 Base-Backbone interact. energy: -0.392 local terms energy: -73.154769 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 4.836 (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: 1 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -164.842756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.842756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.780424 (E_RNA) where: Base-Base interactions energy: -113.180 where: short stacking energy: -45.584 Base-Backbone interact. energy: -0.325 local terms energy: -62.275631 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 10.938 (S_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: 412 Temperature: 1.350000 Total energy: -147.569197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.569197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.589094 (E_RNA) where: Base-Base interactions energy: -99.016 where: short stacking energy: -43.907 Base-Backbone interact. energy: -0.302 local terms energy: -64.270681 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 16.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -287.510729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.510729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.496465 (E_RNA) where: Base-Base interactions energy: -195.024 where: short stacking energy: -84.011 Base-Backbone interact. energy: -1.027 local terms energy: -96.446072 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 4.986 (S_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: 0.964286 Total energy: -272.473105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.473105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.022338 (E_RNA) where: Base-Base interactions energy: -180.524 where: short stacking energy: -76.931 Base-Backbone interact. energy: -0.544 local terms energy: -96.954440 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -280.723178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.723178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.041314 (E_RNA) where: Base-Base interactions energy: -189.348 where: short stacking energy: -77.767 Base-Backbone interact. energy: -0.734 local terms energy: -93.959267 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -269.300500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.300500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.818096 (E_RNA) where: Base-Base interactions energy: -182.146 where: short stacking energy: -81.321 Base-Backbone interact. energy: -0.119 local terms energy: -90.552408 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 3.518 (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: 3 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -223.482106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.482106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.896121 (E_RNA) where: Base-Base interactions energy: -153.615 where: short stacking energy: -65.295 Base-Backbone interact. energy: -0.549 local terms energy: -72.731182 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 3.414 (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: 6 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -221.402979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.402979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.682623 (E_RNA) where: Base-Base interactions energy: -145.182 where: short stacking energy: -61.195 Base-Backbone interact. energy: -0.297 local terms energy: -82.202914 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -172.128537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.128537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.926884 (E_RNA) where: Base-Base interactions energy: -111.480 where: short stacking energy: -48.405 Base-Backbone interact. energy: -0.343 local terms energy: -71.102944 where: bonds (distance) C4'-P energy: -9.615 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 10.798 (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: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -143.970020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.970020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.962378 (E_RNA) where: Base-Base interactions energy: -92.577 where: short stacking energy: -50.957 Base-Backbone interact. energy: 5.619 local terms energy: -63.004290 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -6.730 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: 5.992 (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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -299.683854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.683854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.088420 (E_RNA) where: Base-Base interactions energy: -205.927 where: short stacking energy: -93.358 Base-Backbone interact. energy: -1.266 local terms energy: -98.895406 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 6.405 (S_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: 414 Temperature: 0.964286 Total energy: -283.053195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.053195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.112866 (E_RNA) where: Base-Base interactions energy: -188.846 where: short stacking energy: -77.822 Base-Backbone interact. energy: -0.873 local terms energy: -97.394244 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 4.060 (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: 7 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -263.788998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.788998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.673969 (E_RNA) where: Base-Base interactions energy: -185.581 where: short stacking energy: -70.594 Base-Backbone interact. energy: -0.992 local terms energy: -82.100304 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 4.885 (S_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: 414 Temperature: 1.092857 Total energy: -272.610772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.610772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.695736 (E_RNA) where: Base-Base interactions energy: -183.999 where: short stacking energy: -85.446 Base-Backbone interact. energy: 0.621 local terms energy: -94.317740 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -221.568277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.568277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.376663 (E_RNA) where: Base-Base interactions energy: -144.124 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.531 local terms energy: -80.721608 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -19.569 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: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -190.815714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.815714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.098003 (E_RNA) where: Base-Base interactions energy: -133.080 where: short stacking energy: -55.471 Base-Backbone interact. energy: -0.215 local terms energy: -62.802926 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -14.486 Dist. restrs. and SS energy: 5.282 (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: 8 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -164.233350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.233350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.617446 (E_RNA) where: Base-Base interactions energy: -112.111 where: short stacking energy: -58.015 Base-Backbone interact. energy: -0.260 local terms energy: -59.246010 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -9.612 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 7.384 (S_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: 1.350000 Total energy: -170.221967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.221967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.813491 (E_RNA) where: Base-Base interactions energy: -120.932 where: short stacking energy: -52.916 Base-Backbone interact. energy: 1.685 local terms energy: -60.566705 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -3.186 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -286.952791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.952791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.641682 (E_RNA) where: Base-Base interactions energy: -190.046 where: short stacking energy: -86.718 Base-Backbone interact. energy: -0.531 local terms energy: -102.065111 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 5.689 (S_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: 415 Temperature: 0.964286 Total energy: -290.612619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.612619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.972180 (E_RNA) where: Base-Base interactions energy: -202.695 where: short stacking energy: -89.564 Base-Backbone interact. energy: -1.095 local terms energy: -93.182725 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -268.403981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.403981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.622145 (E_RNA) where: Base-Base interactions energy: -184.845 where: short stacking energy: -74.897 Base-Backbone interact. energy: -0.412 local terms energy: -87.364641 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 4.218 (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: 415 Temperature: 1.092857 Total energy: -283.142011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.142011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.856520 (E_RNA) where: Base-Base interactions energy: -201.450 where: short stacking energy: -83.596 Base-Backbone interact. energy: -0.417 local terms energy: -87.989621 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 6.715 (S_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: 415 Temperature: 1.157143 Total energy: -224.176146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.176146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.938029 (E_RNA) where: Base-Base interactions energy: -150.009 where: short stacking energy: -58.738 Base-Backbone interact. energy: -0.212 local terms energy: -79.717470 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 5.762 (S_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: 415 Temperature: 1.221429 Total energy: -208.195790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.195790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.839647 (E_RNA) where: Base-Base interactions energy: -133.606 where: short stacking energy: -54.493 Base-Backbone interact. energy: -0.287 local terms energy: -78.946982 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -162.388819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.388819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.271728 (E_RNA) where: Base-Base interactions energy: -105.690 where: short stacking energy: -49.717 Base-Backbone interact. energy: -0.403 local terms energy: -71.179208 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 14.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -163.652612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.652612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.704766 (E_RNA) where: Base-Base interactions energy: -114.779 where: short stacking energy: -47.440 Base-Backbone interact. energy: -0.236 local terms energy: -55.690304 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -3.807 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -292.180005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.180005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.058496 (E_RNA) where: Base-Base interactions energy: -200.074 where: short stacking energy: -83.362 Base-Backbone interact. energy: -0.764 local terms energy: -98.220571 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -285.517429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.517429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.207814 (E_RNA) where: Base-Base interactions energy: -190.470 where: short stacking energy: -89.111 Base-Backbone interact. energy: -0.922 local terms energy: -99.815722 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -268.425489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.425489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.540160 (E_RNA) where: Base-Base interactions energy: -185.074 where: short stacking energy: -80.662 Base-Backbone interact. energy: -0.598 local terms energy: -88.867489 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 6.115 (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: 4 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -260.295221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.295221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.505766 (E_RNA) where: Base-Base interactions energy: -180.182 where: short stacking energy: -72.131 Base-Backbone interact. energy: -0.267 local terms energy: -86.056547 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -231.544965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.544965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.750104 (E_RNA) where: Base-Base interactions energy: -163.827 where: short stacking energy: -66.964 Base-Backbone interact. energy: -0.210 local terms energy: -71.713039 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -237.652040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.652040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.589538 (E_RNA) where: Base-Base interactions energy: -154.126 where: short stacking energy: -66.176 Base-Backbone interact. energy: -0.303 local terms energy: -87.160664 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -174.074467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.074467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.200240 (E_RNA) where: Base-Base interactions energy: -116.334 where: short stacking energy: -52.595 Base-Backbone interact. energy: 0.380 local terms energy: -62.246456 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -154.829607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.829607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.059488 (E_RNA) where: Base-Base interactions energy: -101.766 where: short stacking energy: -45.237 Base-Backbone interact. energy: -0.456 local terms energy: -59.837758 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -285.807829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.807829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.825491 (E_RNA) where: Base-Base interactions energy: -194.425 where: short stacking energy: -84.861 Base-Backbone interact. energy: -0.366 local terms energy: -95.034525 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -289.301120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.301120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.012673 (E_RNA) where: Base-Base interactions energy: -195.569 where: short stacking energy: -83.415 Base-Backbone interact. energy: -1.409 local terms energy: -96.034792 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -27.120 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: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -273.974686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.974686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.554727 (E_RNA) where: Base-Base interactions energy: -189.171 where: short stacking energy: -87.145 Base-Backbone interact. energy: 0.312 local terms energy: -91.696144 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -268.966669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.966669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.640470 (E_RNA) where: Base-Base interactions energy: -191.487 where: short stacking energy: -82.201 Base-Backbone interact. energy: -0.900 local terms energy: -81.252882 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 4.674 (S_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: 417 Temperature: 1.157143 Total energy: -234.382388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.382388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.793949 (E_RNA) where: Base-Base interactions energy: -156.194 where: short stacking energy: -68.310 Base-Backbone interact. energy: 0.225 local terms energy: -81.824497 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -230.928229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.928229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.946566 (E_RNA) where: Base-Base interactions energy: -160.067 where: short stacking energy: -63.865 Base-Backbone interact. energy: -0.199 local terms energy: -73.680553 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -15.045 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -173.982084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.982084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.318861 (E_RNA) where: Base-Base interactions energy: -116.726 where: short stacking energy: -46.127 Base-Backbone interact. energy: -0.903 local terms energy: -62.689756 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 6.337 (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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -156.913825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.913825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.763405 (E_RNA) where: Base-Base interactions energy: -100.528 where: short stacking energy: -40.629 Base-Backbone interact. energy: -0.036 local terms energy: -62.199584 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -7.677 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -289.962724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.962724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.329849 (E_RNA) where: Base-Base interactions energy: -196.805 where: short stacking energy: -87.493 Base-Backbone interact. energy: -0.945 local terms energy: -95.580089 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 3.367 (S_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: 418 Temperature: 0.964286 Total energy: -272.248231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.248231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.644173 (E_RNA) where: Base-Base interactions energy: -187.017 where: short stacking energy: -78.494 Base-Backbone interact. energy: 0.270 local terms energy: -89.897799 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -268.539147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.539147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.596221 (E_RNA) where: Base-Base interactions energy: -180.944 where: short stacking energy: -79.334 Base-Backbone interact. energy: -0.716 local terms energy: -90.935731 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 4.057 (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: 418 Temperature: 1.092857 Total energy: -268.835247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.835247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.332653 (E_RNA) where: Base-Base interactions energy: -192.537 where: short stacking energy: -77.816 Base-Backbone interact. energy: -0.589 local terms energy: -81.206528 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 5.497 (S_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: 418 Temperature: 1.157143 Total energy: -244.842078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.842078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.142893 (E_RNA) where: Base-Base interactions energy: -163.866 where: short stacking energy: -71.043 Base-Backbone interact. energy: -0.368 local terms energy: -82.908980 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -217.712436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.712436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.745498 (E_RNA) where: Base-Base interactions energy: -151.614 where: short stacking energy: -65.019 Base-Backbone interact. energy: -0.251 local terms energy: -69.879661 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 4.033 (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: 1 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -178.634837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.634837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.606740 (E_RNA) where: Base-Base interactions energy: -120.607 where: short stacking energy: -52.142 Base-Backbone interact. energy: 0.542 local terms energy: -63.541105 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 4.972 (S_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: 418 Temperature: 1.350000 Total energy: -134.255990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.255990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.420604 (E_RNA) where: Base-Base interactions energy: -99.134 where: short stacking energy: -39.648 Base-Backbone interact. energy: 0.349 local terms energy: -43.635181 where: bonds (distance) C4'-P energy: -8.835 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -4.498 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -288.041976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.041976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.223247 (E_RNA) where: Base-Base interactions energy: -188.041 where: short stacking energy: -81.794 Base-Backbone interact. energy: -0.957 local terms energy: -102.225474 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 3.181 (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: 4 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -262.115605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.115605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.414650 (E_RNA) where: Base-Base interactions energy: -175.344 where: short stacking energy: -77.073 Base-Backbone interact. energy: -1.458 local terms energy: -88.613124 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 3.299 (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: 419 Temperature: 1.028571 Total energy: -280.294273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.294273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.016817 (E_RNA) where: Base-Base interactions energy: -184.256 where: short stacking energy: -87.216 Base-Backbone interact. energy: -0.875 local terms energy: -98.885938 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -265.339618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.339618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.388873 (E_RNA) where: Base-Base interactions energy: -179.487 where: short stacking energy: -79.843 Base-Backbone interact. energy: -1.342 local terms energy: -91.559997 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -219.286995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.286995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.068873 (E_RNA) where: Base-Base interactions energy: -144.151 where: short stacking energy: -62.746 Base-Backbone interact. energy: -0.413 local terms energy: -79.504973 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 4.782 (S_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: 419 Temperature: 1.221429 Total energy: -215.745711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.745711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.584354 (E_RNA) where: Base-Base interactions energy: -142.095 where: short stacking energy: -58.250 Base-Backbone interact. energy: 2.313 local terms energy: -79.802890 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -153.958992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.958992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.832018 (E_RNA) where: Base-Base interactions energy: -104.325 where: short stacking energy: -41.695 Base-Backbone interact. energy: 0.234 local terms energy: -57.741411 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 7.873 (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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -137.159283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.159283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.410694 (E_RNA) where: Base-Base interactions energy: -86.221 where: short stacking energy: -37.880 Base-Backbone interact. energy: -0.323 local terms energy: -58.866522 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 8.251 (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: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -281.667909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.667909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.501054 (E_RNA) where: Base-Base interactions energy: -192.984 where: short stacking energy: -77.128 Base-Backbone interact. energy: -1.325 local terms energy: -91.191705 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 3.833 (S_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: 420 Temperature: 0.964286 Total energy: -274.917087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.917087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.365184 (E_RNA) where: Base-Base interactions energy: -185.909 where: short stacking energy: -80.265 Base-Backbone interact. energy: -0.962 local terms energy: -91.494370 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -263.447859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.447859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.769304 (E_RNA) where: Base-Base interactions energy: -180.241 where: short stacking energy: -76.415 Base-Backbone interact. energy: -1.233 local terms energy: -87.295436 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 5.321 (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: 420 Temperature: 1.092857 Total energy: -273.878557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.878557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.129286 (E_RNA) where: Base-Base interactions energy: -189.916 where: short stacking energy: -81.596 Base-Backbone interact. energy: -1.357 local terms energy: -86.856871 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -222.004344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.004344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.151742 (E_RNA) where: Base-Base interactions energy: -137.805 where: short stacking energy: -57.531 Base-Backbone interact. energy: -0.318 local terms energy: -88.028672 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -228.998705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.998705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.474681 (E_RNA) where: Base-Base interactions energy: -149.906 where: short stacking energy: -67.924 Base-Backbone interact. energy: 0.051 local terms energy: -81.619072 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 2.476 (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: 1 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -209.010707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.010707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.507164 (E_RNA) where: Base-Base interactions energy: -144.366 where: short stacking energy: -69.936 Base-Backbone interact. energy: -0.434 local terms energy: -68.707307 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -152.978368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.978368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.959299 (E_RNA) where: Base-Base interactions energy: -89.835 where: short stacking energy: -53.150 Base-Backbone interact. energy: -0.381 local terms energy: -69.743313 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 6.981 (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: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -283.867515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.867515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.479915 (E_RNA) where: Base-Base interactions energy: -194.104 where: short stacking energy: -87.662 Base-Backbone interact. energy: -0.707 local terms energy: -96.668761 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -269.943481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.943481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.270612 (E_RNA) where: Base-Base interactions energy: -183.124 where: short stacking energy: -78.930 Base-Backbone interact. energy: -0.567 local terms energy: -92.579498 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 6.327 (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: 421 Temperature: 1.028571 Total energy: -264.602576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.602576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.409720 (E_RNA) where: Base-Base interactions energy: -174.839 where: short stacking energy: -81.012 Base-Backbone interact. energy: 1.167 local terms energy: -94.738262 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 3.807 (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: 7 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -267.686335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.686335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.723992 (E_RNA) where: Base-Base interactions energy: -187.904 where: short stacking energy: -82.724 Base-Backbone interact. energy: -1.619 local terms energy: -82.201565 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -211.557755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.557755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.510240 (E_RNA) where: Base-Base interactions energy: -145.320 where: short stacking energy: -60.093 Base-Backbone interact. energy: -0.610 local terms energy: -76.579580 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 10.952 (S_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: 421 Temperature: 1.221429 Total energy: -228.879980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.879980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.082288 (E_RNA) where: Base-Base interactions energy: -144.591 where: short stacking energy: -62.771 Base-Backbone interact. energy: 0.092 local terms energy: -87.584001 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -198.949042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.949042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.881444 (E_RNA) where: Base-Base interactions energy: -133.912 where: short stacking energy: -62.166 Base-Backbone interact. energy: -0.416 local terms energy: -71.553431 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 6.932 (S_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: 421 Temperature: 1.350000 Total energy: -169.731246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.731246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.714572 (E_RNA) where: Base-Base interactions energy: -114.364 where: short stacking energy: -58.915 Base-Backbone interact. energy: -0.641 local terms energy: -63.709863 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 8.983 (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: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -287.322608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.322608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.342948 (E_RNA) where: Base-Base interactions energy: -196.062 where: short stacking energy: -81.992 Base-Backbone interact. energy: -0.186 local terms energy: -96.094221 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 5.020 (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: 422 Temperature: 0.964286 Total energy: -285.149719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.149719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.408258 (E_RNA) where: Base-Base interactions energy: -189.225 where: short stacking energy: -82.648 Base-Backbone interact. energy: -1.312 local terms energy: -99.871120 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -275.682350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.682350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.411912 (E_RNA) where: Base-Base interactions energy: -191.919 where: short stacking energy: -81.425 Base-Backbone interact. energy: 1.072 local terms energy: -88.564230 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 3.730 (S_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: 422 Temperature: 1.092857 Total energy: -263.079583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.079583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.615405 (E_RNA) where: Base-Base interactions energy: -177.808 where: short stacking energy: -79.004 Base-Backbone interact. energy: -0.796 local terms energy: -90.010950 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 5.536 (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: 3 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -224.320557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.320557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.493474 (E_RNA) where: Base-Base interactions energy: -147.333 where: short stacking energy: -59.289 Base-Backbone interact. energy: -0.177 local terms energy: -79.983723 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -204.471165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.471165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.441080 (E_RNA) where: Base-Base interactions energy: -129.888 where: short stacking energy: -51.787 Base-Backbone interact. energy: -1.028 local terms energy: -78.525328 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -9.779 Dist. restrs. and SS energy: 4.970 (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: 1 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -209.295578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.295578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.241721 (E_RNA) where: Base-Base interactions energy: -136.903 where: short stacking energy: -57.595 Base-Backbone interact. energy: -0.831 local terms energy: -76.507990 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 4.946 (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: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -183.271507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.271507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.198386 (E_RNA) where: Base-Base interactions energy: -127.668 where: short stacking energy: -63.577 Base-Backbone interact. energy: 1.016 local terms energy: -63.546681 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -10.279 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -291.445321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.445321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.558217 (E_RNA) where: Base-Base interactions energy: -199.857 where: short stacking energy: -85.548 Base-Backbone interact. energy: -0.634 local terms energy: -96.067351 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -279.742503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.742503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.538462 (E_RNA) where: Base-Base interactions energy: -189.143 where: short stacking energy: -80.398 Base-Backbone interact. energy: -0.741 local terms energy: -93.653630 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -24.567 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: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -288.895692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.895692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.032193 (E_RNA) where: Base-Base interactions energy: -188.372 where: short stacking energy: -79.352 Base-Backbone interact. energy: -0.624 local terms energy: -105.035922 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -273.935196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.935196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.032121 (E_RNA) where: Base-Base interactions energy: -180.316 where: short stacking energy: -89.420 Base-Backbone interact. energy: -0.247 local terms energy: -97.469810 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -220.312483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.312483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.089846 (E_RNA) where: Base-Base interactions energy: -138.156 where: short stacking energy: -66.414 Base-Backbone interact. energy: -0.755 local terms energy: -85.179596 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -192.023467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.023467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.632027 (E_RNA) where: Base-Base interactions energy: -131.477 where: short stacking energy: -62.027 Base-Backbone interact. energy: 0.616 local terms energy: -65.771260 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -211.749306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.749306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.002643 (E_RNA) where: Base-Base interactions energy: -131.158 where: short stacking energy: -51.680 Base-Backbone interact. energy: -0.762 local terms energy: -83.083159 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -183.129209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.129209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.290785 (E_RNA) where: Base-Base interactions energy: -114.841 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.371 local terms energy: -75.078962 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -295.501826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.501826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.652274 (E_RNA) where: Base-Base interactions energy: -197.645 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.790 local terms energy: -101.217726 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -282.005592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.005592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.125670 (E_RNA) where: Base-Base interactions energy: -197.799 where: short stacking energy: -90.529 Base-Backbone interact. energy: -0.624 local terms energy: -89.703320 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 6.120 (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: 5 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -281.868970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.868970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.500150 (E_RNA) where: Base-Base interactions energy: -191.599 where: short stacking energy: -85.219 Base-Backbone interact. energy: -0.640 local terms energy: -97.260839 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 7.631 (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: 4 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -247.208622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.208622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.495673 (E_RNA) where: Base-Base interactions energy: -163.014 where: short stacking energy: -66.946 Base-Backbone interact. energy: -0.328 local terms energy: -90.152990 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -229.111394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.111394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.712521 (E_RNA) where: Base-Base interactions energy: -148.875 where: short stacking energy: -61.492 Base-Backbone interact. energy: -0.948 local terms energy: -86.889462 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -188.426622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.426622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.409240 (E_RNA) where: Base-Base interactions energy: -115.013 where: short stacking energy: -58.098 Base-Backbone interact. energy: -0.060 local terms energy: -79.336722 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -188.001645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.001645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.484977 (E_RNA) where: Base-Base interactions energy: -122.082 where: short stacking energy: -66.372 Base-Backbone interact. energy: 0.035 local terms energy: -70.438213 where: bonds (distance) C4'-P energy: -8.088 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 4.483 (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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -190.826703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.826703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.919553 (E_RNA) where: Base-Base interactions energy: -125.755 where: short stacking energy: -49.428 Base-Backbone interact. energy: -0.219 local terms energy: -73.945502 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -290.288914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.288914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.273852 (E_RNA) where: Base-Base interactions energy: -194.149 where: short stacking energy: -87.504 Base-Backbone interact. energy: -0.743 local terms energy: -99.382067 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 3.985 (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: 5 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -286.446705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.446705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.061876 (E_RNA) where: Base-Base interactions energy: -191.132 where: short stacking energy: -83.766 Base-Backbone interact. energy: -0.995 local terms energy: -100.934464 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -267.162746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.162746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.466928 (E_RNA) where: Base-Base interactions energy: -184.165 where: short stacking energy: -80.447 Base-Backbone interact. energy: -0.658 local terms energy: -88.643417 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 6.304 (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: 4 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -234.836989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.063954 (E_RNA) where: Base-Base interactions energy: -164.823 where: short stacking energy: -64.876 Base-Backbone interact. energy: 3.701 local terms energy: -77.942484 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -230.554658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.554658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.866833 (E_RNA) where: Base-Base interactions energy: -160.307 where: short stacking energy: -69.705 Base-Backbone interact. energy: -0.369 local terms energy: -73.190699 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 3.312 (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: 8 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -191.472206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.472206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.270413 (E_RNA) where: Base-Base interactions energy: -130.179 where: short stacking energy: -58.783 Base-Backbone interact. energy: -0.256 local terms energy: -66.835015 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 5.798 (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: 1 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -172.360787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.360787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.661457 (E_RNA) where: Base-Base interactions energy: -112.954 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.506 local terms energy: -65.201022 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 6.301 (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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -169.561987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.561987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.681064 (E_RNA) where: Base-Base interactions energy: -106.604 where: short stacking energy: -46.228 Base-Backbone interact. energy: -0.396 local terms energy: -68.681865 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 6.119 (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: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -291.171780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.171780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.657146 (E_RNA) where: Base-Base interactions energy: -194.156 where: short stacking energy: -85.686 Base-Backbone interact. energy: -0.467 local terms energy: -102.034075 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 5.485 (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: 7 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -293.032143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.032143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.181503 (E_RNA) where: Base-Base interactions energy: -196.598 where: short stacking energy: -89.085 Base-Backbone interact. energy: -0.215 local terms energy: -103.368555 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -252.880068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.880068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.502399 (E_RNA) where: Base-Base interactions energy: -165.142 where: short stacking energy: -70.481 Base-Backbone interact. energy: -0.871 local terms energy: -93.489240 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 6.622 (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: 426 Temperature: 1.092857 Total energy: -268.640745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.640745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.470853 (E_RNA) where: Base-Base interactions energy: -187.111 where: short stacking energy: -81.775 Base-Backbone interact. energy: -1.242 local terms energy: -87.117304 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 6.830 (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: 3 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -226.683730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.683730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.786386 (E_RNA) where: Base-Base interactions energy: -151.082 where: short stacking energy: -72.510 Base-Backbone interact. energy: -0.341 local terms energy: -80.363408 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 5.103 (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: 8 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -184.047096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.047096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.317688 (E_RNA) where: Base-Base interactions energy: -124.949 where: short stacking energy: -62.994 Base-Backbone interact. energy: 2.866 local terms energy: -66.234777 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -216.260000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.260000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.852780 (E_RNA) where: Base-Base interactions energy: -150.463 where: short stacking energy: -69.177 Base-Backbone interact. energy: -0.204 local terms energy: -70.186465 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -172.665379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.665379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.163756 (E_RNA) where: Base-Base interactions energy: -113.019 where: short stacking energy: -49.288 Base-Backbone interact. energy: 1.772 local terms energy: -73.916863 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 12.498 (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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -286.916558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.916558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.963784 (E_RNA) where: Base-Base interactions energy: -199.488 where: short stacking energy: -83.044 Base-Backbone interact. energy: -0.408 local terms energy: -93.067602 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 6.047 (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: 7 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -281.891983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.891983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.720191 (E_RNA) where: Base-Base interactions energy: -194.767 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.573 local terms energy: -91.380138 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 4.828 (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: 4 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -254.580366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.580366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.381939 (E_RNA) where: Base-Base interactions energy: -173.906 where: short stacking energy: -80.235 Base-Backbone interact. energy: -0.241 local terms energy: -84.234490 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 3.802 (S_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: 427 Temperature: 1.092857 Total energy: -280.414783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.414783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.095654 (E_RNA) where: Base-Base interactions energy: -190.314 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.639 local terms energy: -97.143068 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -242.432616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.432616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.006894 (E_RNA) where: Base-Base interactions energy: -166.529 where: short stacking energy: -82.724 Base-Backbone interact. energy: -0.301 local terms energy: -81.176729 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 5.574 (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: 6 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -197.205978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.205978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.940984 (E_RNA) where: Base-Base interactions energy: -131.902 where: short stacking energy: -60.922 Base-Backbone interact. energy: -2.141 local terms energy: -70.897882 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -176.429684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.429684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.942451 (E_RNA) where: Base-Base interactions energy: -111.993 where: short stacking energy: -54.535 Base-Backbone interact. energy: -0.235 local terms energy: -71.714150 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 7.513 (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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -158.745018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.745018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.328685 (E_RNA) where: Base-Base interactions energy: -103.476 where: short stacking energy: -45.998 Base-Backbone interact. energy: -0.554 local terms energy: -61.298722 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 6.584 (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: 428 Temperature: 0.900000 Total energy: -289.864282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.864282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.433548 (E_RNA) where: Base-Base interactions energy: -199.649 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.975 local terms energy: -94.809873 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -276.403996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.403996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.013614 (E_RNA) where: Base-Base interactions energy: -197.728 where: short stacking energy: -86.052 Base-Backbone interact. energy: -0.661 local terms energy: -84.624424 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -276.902164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.902164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.134586 (E_RNA) where: Base-Base interactions energy: -188.552 where: short stacking energy: -87.959 Base-Backbone interact. energy: -1.385 local terms energy: -94.197217 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 7.232 (S_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: 428 Temperature: 1.092857 Total energy: -253.386117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.386117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.674848 (E_RNA) where: Base-Base interactions energy: -177.888 where: short stacking energy: -75.458 Base-Backbone interact. energy: -1.197 local terms energy: -77.590088 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 3.289 (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: 428 Temperature: 1.157143 Total energy: -247.342679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.342679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.967854 (E_RNA) where: Base-Base interactions energy: -170.060 where: short stacking energy: -82.856 Base-Backbone interact. energy: -0.254 local terms energy: -79.654793 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 2.625 (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: 6 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -207.549869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.549869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.852582 (E_RNA) where: Base-Base interactions energy: -136.332 where: short stacking energy: -60.731 Base-Backbone interact. energy: -0.832 local terms energy: -85.688564 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 15.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -170.408172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.408172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.711840 (E_RNA) where: Base-Base interactions energy: -110.379 where: short stacking energy: -52.249 Base-Backbone interact. energy: -1.242 local terms energy: -67.090710 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -5.604 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -165.304501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.304501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.349846 (E_RNA) where: Base-Base interactions energy: -107.255 where: short stacking energy: -46.742 Base-Backbone interact. energy: -0.392 local terms energy: -60.702474 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -288.955324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.955324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.834594 (E_RNA) where: Base-Base interactions energy: -199.868 where: short stacking energy: -93.758 Base-Backbone interact. energy: -0.640 local terms energy: -94.326631 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 5.879 (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: 2 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -282.511358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.511358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.485798 (E_RNA) where: Base-Base interactions energy: -199.487 where: short stacking energy: -81.673 Base-Backbone interact. energy: 1.047 local terms energy: -89.045738 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -21.802 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: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -263.621578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.621578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.531484 (E_RNA) where: Base-Base interactions energy: -184.452 where: short stacking energy: -83.385 Base-Backbone interact. energy: -0.451 local terms energy: -87.628814 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 8.910 (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: 3 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -237.921717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.921717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.666393 (E_RNA) where: Base-Base interactions energy: -148.681 where: short stacking energy: -67.564 Base-Backbone interact. energy: 0.193 local terms energy: -92.179242 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 2.745 (S_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: 429 Temperature: 1.157143 Total energy: -251.594472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.594472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.932383 (E_RNA) where: Base-Base interactions energy: -178.302 where: short stacking energy: -72.520 Base-Backbone interact. energy: -0.484 local terms energy: -77.146737 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -222.329468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.329468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.274248 (E_RNA) where: Base-Base interactions energy: -149.161 where: short stacking energy: -68.026 Base-Backbone interact. energy: -0.502 local terms energy: -77.611365 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -180.475202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.475202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.381818 (E_RNA) where: Base-Base interactions energy: -115.756 where: short stacking energy: -52.516 Base-Backbone interact. energy: -0.361 local terms energy: -71.265449 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -3.503 Dist. restrs. and SS energy: 6.907 (S_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: 429 Temperature: 1.350000 Total energy: -148.569819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.569819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.770446 (E_RNA) where: Base-Base interactions energy: -100.801 where: short stacking energy: -45.266 Base-Backbone interact. energy: 0.489 local terms energy: -55.457714 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -10.894 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -277.665470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.665470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.530850 (E_RNA) where: Base-Base interactions energy: -189.947 where: short stacking energy: -81.896 Base-Backbone interact. energy: -1.187 local terms energy: -91.396204 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 4.865 (S_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: 430 Temperature: 0.964286 Total energy: -295.177337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.177337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.669167 (E_RNA) where: Base-Base interactions energy: -204.884 where: short stacking energy: -91.093 Base-Backbone interact. energy: -0.731 local terms energy: -95.053924 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 5.492 (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: 5 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -273.010697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.010697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.407323 (E_RNA) where: Base-Base interactions energy: -186.197 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.991 local terms energy: -92.218990 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -236.670840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.670840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.790298 (E_RNA) where: Base-Base interactions energy: -147.002 where: short stacking energy: -66.053 Base-Backbone interact. energy: -0.612 local terms energy: -93.176571 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -262.390202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.390202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.058493 (E_RNA) where: Base-Base interactions energy: -174.299 where: short stacking energy: -76.938 Base-Backbone interact. energy: -0.611 local terms energy: -91.148548 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 3.668 (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: 6 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -237.848384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.848384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.540930 (E_RNA) where: Base-Base interactions energy: -167.044 where: short stacking energy: -70.487 Base-Backbone interact. energy: -1.046 local terms energy: -74.451440 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -156.619689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.619689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.278764 (E_RNA) where: Base-Base interactions energy: -101.119 where: short stacking energy: -35.949 Base-Backbone interact. energy: -0.414 local terms energy: -61.746429 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 6.659 (S_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: 430 Temperature: 1.350000 Total energy: -180.337564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.337564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.028574 (E_RNA) where: Base-Base interactions energy: -116.562 where: short stacking energy: -48.621 Base-Backbone interact. energy: 1.235 local terms energy: -74.701043 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 9.691 (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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -277.910965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.910965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.467296 (E_RNA) where: Base-Base interactions energy: -188.763 where: short stacking energy: -74.078 Base-Backbone interact. energy: -0.667 local terms energy: -93.036771 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 4.556 (S_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: 431 Temperature: 0.964286 Total energy: -275.849463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.849463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.530135 (E_RNA) where: Base-Base interactions energy: -190.559 where: short stacking energy: -85.095 Base-Backbone interact. energy: 0.209 local terms energy: -92.180286 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 6.681 (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: 5 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -271.972532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.972532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.208289 (E_RNA) where: Base-Base interactions energy: -194.515 where: short stacking energy: -82.865 Base-Backbone interact. energy: -0.363 local terms energy: -85.329804 where: bonds (distance) C4'-P energy: -9.496 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 8.236 (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: 4 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -230.512189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.512189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.919746 (E_RNA) where: Base-Base interactions energy: -152.673 where: short stacking energy: -72.245 Base-Backbone interact. energy: -0.222 local terms energy: -84.024855 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 6.408 (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: 3 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -245.306592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.306592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.408736 (E_RNA) where: Base-Base interactions energy: -164.339 where: short stacking energy: -77.985 Base-Backbone interact. energy: 0.226 local terms energy: -84.295920 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -228.260246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.260246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.180895 (E_RNA) where: Base-Base interactions energy: -155.738 where: short stacking energy: -64.719 Base-Backbone interact. energy: -0.344 local terms energy: -77.099005 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 4.921 (S_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: 431 Temperature: 1.285714 Total energy: -152.206412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.206412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.239911 (E_RNA) where: Base-Base interactions energy: -99.084 where: short stacking energy: -39.242 Base-Backbone interact. energy: -0.514 local terms energy: -63.642363 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 11.033 (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: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -152.060458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.060458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.522011 (E_RNA) where: Base-Base interactions energy: -104.008 where: short stacking energy: -44.355 Base-Backbone interact. energy: -0.372 local terms energy: -55.142189 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 7.462 (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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -281.117977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.117977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.250192 (E_RNA) where: Base-Base interactions energy: -192.304 where: short stacking energy: -81.548 Base-Backbone interact. energy: -1.311 local terms energy: -93.635970 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -293.800869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.800869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.631508 (E_RNA) where: Base-Base interactions energy: -202.691 where: short stacking energy: -94.590 Base-Backbone interact. energy: -0.772 local terms energy: -95.168867 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -275.232701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.232701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.570359 (E_RNA) where: Base-Base interactions energy: -185.276 where: short stacking energy: -76.751 Base-Backbone interact. energy: -0.557 local terms energy: -96.737705 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 7.338 (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: 4 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -245.708015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.708015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.833682 (E_RNA) where: Base-Base interactions energy: -164.914 where: short stacking energy: -79.111 Base-Backbone interact. energy: -0.142 local terms energy: -85.777453 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -234.707769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.707769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.721878 (E_RNA) where: Base-Base interactions energy: -161.786 where: short stacking energy: -76.255 Base-Backbone interact. energy: 3.041 local terms energy: -79.977164 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -188.278918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.278918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.086770 (E_RNA) where: Base-Base interactions energy: -123.760 where: short stacking energy: -56.240 Base-Backbone interact. energy: 0.984 local terms energy: -72.310276 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -14.395 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -155.751460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.751460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.006516 (E_RNA) where: Base-Base interactions energy: -105.995 where: short stacking energy: -55.070 Base-Backbone interact. energy: -0.719 local terms energy: -63.292052 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 14.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -151.474497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.474497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.648628 (E_RNA) where: Base-Base interactions energy: -101.080 where: short stacking energy: -40.664 Base-Backbone interact. energy: 2.678 local terms energy: -60.246629 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -3.368 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 7.174 (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: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -285.356031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.356031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.063514 (E_RNA) where: Base-Base interactions energy: -190.652 where: short stacking energy: -86.598 Base-Backbone interact. energy: -1.086 local terms energy: -99.324794 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -273.849577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.849577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.639766 (E_RNA) where: Base-Base interactions energy: -187.028 where: short stacking energy: -86.849 Base-Backbone interact. energy: -1.084 local terms energy: -92.526998 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -272.684367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.684367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.233515 (E_RNA) where: Base-Base interactions energy: -191.970 where: short stacking energy: -84.155 Base-Backbone interact. energy: -0.821 local terms energy: -86.442877 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -241.869794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.869794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.766116 (E_RNA) where: Base-Base interactions energy: -166.795 where: short stacking energy: -72.465 Base-Backbone interact. energy: -0.129 local terms energy: -79.842322 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 4.896 (S_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: 433 Temperature: 1.157143 Total energy: -229.976659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.976659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.506317 (E_RNA) where: Base-Base interactions energy: -156.495 where: short stacking energy: -82.577 Base-Backbone interact. energy: 1.116 local terms energy: -78.126719 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -21.104 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -211.216475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.216475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.255842 (E_RNA) where: Base-Base interactions energy: -139.519 where: short stacking energy: -53.367 Base-Backbone interact. energy: -0.297 local terms energy: -74.439399 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -152.419756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.419756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.234164 (E_RNA) where: Base-Base interactions energy: -91.856 where: short stacking energy: -39.964 Base-Backbone interact. energy: 0.873 local terms energy: -69.250569 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 7.814 (S_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: 433 Temperature: 1.350000 Total energy: -168.073237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.073237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.743855 (E_RNA) where: Base-Base interactions energy: -111.099 where: short stacking energy: -53.163 Base-Backbone interact. energy: -0.726 local terms energy: -69.919266 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 13.671 (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: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -270.369586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.369586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.163595 (E_RNA) where: Base-Base interactions energy: -189.611 where: short stacking energy: -77.947 Base-Backbone interact. energy: -0.913 local terms energy: -85.639234 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 5.794 (S_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: 434 Temperature: 0.964286 Total energy: -284.703775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.703775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.469447 (E_RNA) where: Base-Base interactions energy: -195.882 where: short stacking energy: -85.196 Base-Backbone interact. energy: -0.678 local terms energy: -93.909299 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -273.797381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.797381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.968210 (E_RNA) where: Base-Base interactions energy: -185.031 where: short stacking energy: -76.247 Base-Backbone interact. energy: 0.600 local terms energy: -94.537459 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -247.463369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.463369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.282950 (E_RNA) where: Base-Base interactions energy: -175.993 where: short stacking energy: -77.717 Base-Backbone interact. energy: 0.534 local terms energy: -78.823948 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -11.020 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 6.820 (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: 3 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -222.607133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.607133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.215744 (E_RNA) where: Base-Base interactions energy: -139.455 where: short stacking energy: -59.691 Base-Backbone interact. energy: -1.550 local terms energy: -86.210507 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -203.689785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.689785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.353578 (E_RNA) where: Base-Base interactions energy: -133.006 where: short stacking energy: -54.447 Base-Backbone interact. energy: -1.277 local terms energy: -76.069846 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 6.664 (S_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: 434 Temperature: 1.285714 Total energy: -191.761764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.761764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.003830 (E_RNA) where: Base-Base interactions energy: -128.187 where: short stacking energy: -60.080 Base-Backbone interact. energy: 0.603 local terms energy: -70.420515 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 6.242 (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: 434 Temperature: 1.350000 Total energy: -174.983966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.983966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.223553 (E_RNA) where: Base-Base interactions energy: -107.704 where: short stacking energy: -48.366 Base-Backbone interact. energy: -0.160 local terms energy: -78.359942 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 11.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -278.514173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.514173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.060176 (E_RNA) where: Base-Base interactions energy: -180.754 where: short stacking energy: -83.200 Base-Backbone interact. energy: -0.264 local terms energy: -103.041925 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -24.396 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -281.159834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.159834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.526677 (E_RNA) where: Base-Base interactions energy: -188.240 where: short stacking energy: -82.307 Base-Backbone interact. energy: -0.547 local terms energy: -96.738917 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -259.707911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.707911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.100224 (E_RNA) where: Base-Base interactions energy: -175.144 where: short stacking energy: -83.202 Base-Backbone interact. energy: -0.136 local terms energy: -89.820557 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 5.392 (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: 4 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -268.065679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.065679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.230514 (E_RNA) where: Base-Base interactions energy: -185.179 where: short stacking energy: -78.287 Base-Backbone interact. energy: -0.001 local terms energy: -88.050342 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -228.019913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.019913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.754079 (E_RNA) where: Base-Base interactions energy: -141.413 where: short stacking energy: -76.102 Base-Backbone interact. energy: -0.109 local terms energy: -90.231672 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 3.734 (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: 6 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -201.852821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.852821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.158313 (E_RNA) where: Base-Base interactions energy: -134.501 where: short stacking energy: -58.681 Base-Backbone interact. energy: -0.567 local terms energy: -71.090496 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 4.305 (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: 8 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -183.885748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.885748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.570742 (E_RNA) where: Base-Base interactions energy: -110.882 where: short stacking energy: -59.453 Base-Backbone interact. energy: -0.271 local terms energy: -79.417808 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -166.308660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.308660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.519544 (E_RNA) where: Base-Base interactions energy: -110.707 where: short stacking energy: -41.179 Base-Backbone interact. energy: -0.179 local terms energy: -59.632965 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -289.439375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.439375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.034936 (E_RNA) where: Base-Base interactions energy: -194.812 where: short stacking energy: -80.860 Base-Backbone interact. energy: -0.696 local terms energy: -99.526802 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 5.596 (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: 2 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -280.809708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.809708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.116832 (E_RNA) where: Base-Base interactions energy: -192.951 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.068 local terms energy: -93.098332 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 5.307 (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: 5 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -265.371836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.371836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.709643 (E_RNA) where: Base-Base interactions energy: -181.137 where: short stacking energy: -83.383 Base-Backbone interact. energy: -1.036 local terms energy: -88.537027 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 5.338 (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: 4 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -252.393349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.393349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.726956 (E_RNA) where: Base-Base interactions energy: -188.187 where: short stacking energy: -77.644 Base-Backbone interact. energy: 1.508 local terms energy: -71.048006 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -10.395 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 5.334 (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: 6 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -193.971433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.971433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.107600 (E_RNA) where: Base-Base interactions energy: -131.107 where: short stacking energy: -51.973 Base-Backbone interact. energy: -0.768 local terms energy: -67.232302 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -214.322444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.322444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.496658 (E_RNA) where: Base-Base interactions energy: -139.171 where: short stacking energy: -62.687 Base-Backbone interact. energy: -0.445 local terms energy: -78.880730 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -184.452016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.452016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.000546 (E_RNA) where: Base-Base interactions energy: -119.762 where: short stacking energy: -55.674 Base-Backbone interact. energy: 0.512 local terms energy: -70.749941 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 5.549 (S_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: 436 Temperature: 1.350000 Total energy: -160.412005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.412005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.921964 (E_RNA) where: Base-Base interactions energy: -109.214 where: short stacking energy: -51.046 Base-Backbone interact. energy: -0.161 local terms energy: -55.547134 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -10.325 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 4.510 (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: 437 Temperature: 0.900000 Total energy: -292.447037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.447037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.090057 (E_RNA) where: Base-Base interactions energy: -195.665 where: short stacking energy: -88.387 Base-Backbone interact. energy: -1.343 local terms energy: -102.082050 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 6.643 (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: 2 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -273.700236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.700236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.953586 (E_RNA) where: Base-Base interactions energy: -179.425 where: short stacking energy: -76.946 Base-Backbone interact. energy: 0.367 local terms energy: -97.895255 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -266.712022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.712022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.775248 (E_RNA) where: Base-Base interactions energy: -183.134 where: short stacking energy: -77.049 Base-Backbone interact. energy: -0.912 local terms energy: -89.729783 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 7.063 (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: 4 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -242.574972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.574972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.351207 (E_RNA) where: Base-Base interactions energy: -161.391 where: short stacking energy: -66.751 Base-Backbone interact. energy: -0.509 local terms energy: -84.451012 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -19.136 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: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -206.633426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.633426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.636945 (E_RNA) where: Base-Base interactions energy: -131.644 where: short stacking energy: -55.745 Base-Backbone interact. energy: 0.532 local terms energy: -78.524325 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -195.707306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.707306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.088780 (E_RNA) where: Base-Base interactions energy: -126.460 where: short stacking energy: -58.750 Base-Backbone interact. energy: -0.797 local terms energy: -72.832078 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 4.381 (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: 8 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -163.815043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.815043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.624505 (E_RNA) where: Base-Base interactions energy: -112.158 where: short stacking energy: -56.978 Base-Backbone interact. energy: 0.259 local terms energy: -61.726225 where: bonds (distance) C4'-P energy: -3.902 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 9.809 (S_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: 437 Temperature: 1.350000 Total energy: -166.087620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.087620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.635591 (E_RNA) where: Base-Base interactions energy: -98.787 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.220 local terms energy: -68.628384 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 1.548 (S_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: 438 Temperature: 0.900000 Total energy: -288.739808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.739808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.334690 (E_RNA) where: Base-Base interactions energy: -194.931 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.592 local terms energy: -99.811727 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -274.350346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.350346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.712004 (E_RNA) where: Base-Base interactions energy: -182.195 where: short stacking energy: -77.425 Base-Backbone interact. energy: -0.818 local terms energy: -95.698720 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 4.362 (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: 4 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -252.307828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.307828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.307134 (E_RNA) where: Base-Base interactions energy: -162.164 where: short stacking energy: -67.034 Base-Backbone interact. energy: 0.596 local terms energy: -95.738998 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -260.636907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.636907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.158206 (E_RNA) where: Base-Base interactions energy: -187.406 where: short stacking energy: -83.293 Base-Backbone interact. energy: -0.863 local terms energy: -80.888810 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 8.521 (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: 6 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -204.382824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.382824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.184991 (E_RNA) where: Base-Base interactions energy: -135.941 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.423 local terms energy: -74.820525 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -199.199598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.199598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.153212 (E_RNA) where: Base-Base interactions energy: -131.263 where: short stacking energy: -58.865 Base-Backbone interact. energy: -0.294 local terms energy: -70.595662 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -185.366318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.366318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.678321 (E_RNA) where: Base-Base interactions energy: -119.209 where: short stacking energy: -50.654 Base-Backbone interact. energy: -0.166 local terms energy: -72.302926 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -148.457303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.457303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.082112 (E_RNA) where: Base-Base interactions energy: -94.132 where: short stacking energy: -43.579 Base-Backbone interact. energy: -0.066 local terms energy: -62.884109 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -5.073 Dist. restrs. and SS energy: 8.625 (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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -292.192131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.192131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.102258 (E_RNA) where: Base-Base interactions energy: -194.731 where: short stacking energy: -86.510 Base-Backbone interact. energy: 0.073 local terms energy: -103.444701 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -286.238412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.238412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.054572 (E_RNA) where: Base-Base interactions energy: -188.762 where: short stacking energy: -79.731 Base-Backbone interact. energy: -1.444 local terms energy: -99.848320 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -26.683 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: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -248.880215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.880215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.573007 (E_RNA) where: Base-Base interactions energy: -167.953 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.680 local terms energy: -83.940520 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 3.693 (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: 5 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -271.718470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.718470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.858734 (E_RNA) where: Base-Base interactions energy: -188.209 where: short stacking energy: -77.036 Base-Backbone interact. energy: 0.896 local terms energy: -89.545172 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -219.395070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.395070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.625757 (E_RNA) where: Base-Base interactions energy: -154.882 where: short stacking energy: -62.880 Base-Backbone interact. energy: 0.008 local terms energy: -70.752161 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 6.231 (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: 1 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -187.672813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.672813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.814409 (E_RNA) where: Base-Base interactions energy: -118.225 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.395 local terms energy: -74.193752 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -13.205 Dist. restrs. and SS energy: 5.142 (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: 3 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -192.443303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.443303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.650724 (E_RNA) where: Base-Base interactions energy: -115.292 where: short stacking energy: -49.099 Base-Backbone interact. energy: -0.124 local terms energy: -82.235083 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -155.346074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.346074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.888169 (E_RNA) where: Base-Base interactions energy: -99.591 where: short stacking energy: -49.704 Base-Backbone interact. energy: 0.812 local terms energy: -64.108747 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 7.542 (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: 440 Temperature: 0.900000 Total energy: -297.451886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.451886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.055165 (E_RNA) where: Base-Base interactions energy: -202.637 where: short stacking energy: -83.324 Base-Backbone interact. energy: -0.840 local terms energy: -100.578281 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -274.916528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.916528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.147610 (E_RNA) where: Base-Base interactions energy: -185.315 where: short stacking energy: -67.943 Base-Backbone interact. energy: -0.593 local terms energy: -93.239903 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -26.114 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: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -266.021492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.021492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.300465 (E_RNA) where: Base-Base interactions energy: -181.562 where: short stacking energy: -79.868 Base-Backbone interact. energy: -1.082 local terms energy: -90.656397 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 7.279 (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: 440 Temperature: 1.092857 Total energy: -252.395753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.395753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.155739 (E_RNA) where: Base-Base interactions energy: -168.959 where: short stacking energy: -81.810 Base-Backbone interact. energy: -0.284 local terms energy: -87.912424 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -222.095050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.095050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.021817 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -66.543 Base-Backbone interact. energy: -0.213 local terms energy: -80.764831 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 7.927 (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: 440 Temperature: 1.221429 Total energy: -196.382879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.382879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.256450 (E_RNA) where: Base-Base interactions energy: -135.253 where: short stacking energy: -52.886 Base-Backbone interact. energy: -1.104 local terms energy: -67.899377 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -189.236147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.236147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.936987 (E_RNA) where: Base-Base interactions energy: -118.533 where: short stacking energy: -59.093 Base-Backbone interact. energy: 0.430 local terms energy: -75.834379 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -14.549 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -163.210069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.210069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.201037 (E_RNA) where: Base-Base interactions energy: -108.250 where: short stacking energy: -53.248 Base-Backbone interact. energy: -0.023 local terms energy: -65.928447 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 10.991 (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: 441 Temperature: 0.900000 Total energy: -284.853368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.853368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.127503 (E_RNA) where: Base-Base interactions energy: -191.685 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.353 local terms energy: -98.089030 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 5.274 (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: 2 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -278.710722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.710722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.547515 (E_RNA) where: Base-Base interactions energy: -178.771 where: short stacking energy: -78.776 Base-Backbone interact. energy: -1.208 local terms energy: -102.567944 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -277.042686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.042686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.871191 (E_RNA) where: Base-Base interactions energy: -188.037 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.845 local terms energy: -92.988742 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -247.608135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.608135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.553993 (E_RNA) where: Base-Base interactions energy: -181.355 where: short stacking energy: -70.367 Base-Backbone interact. energy: 0.988 local terms energy: -71.186401 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 3.946 (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: 6 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -219.342544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.342544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.147808 (E_RNA) where: Base-Base interactions energy: -146.560 where: short stacking energy: -71.589 Base-Backbone interact. energy: -0.353 local terms energy: -78.235611 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -15.587 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -192.873949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.873949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.557362 (E_RNA) where: Base-Base interactions energy: -125.426 where: short stacking energy: -53.219 Base-Backbone interact. energy: 0.896 local terms energy: -74.027891 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -205.215938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.215938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.504541 (E_RNA) where: Base-Base interactions energy: -140.746 where: short stacking energy: -60.042 Base-Backbone interact. energy: -0.303 local terms energy: -69.455400 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -157.840258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.840258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.350286 (E_RNA) where: Base-Base interactions energy: -100.680 where: short stacking energy: -62.403 Base-Backbone interact. energy: 1.124 local terms energy: -70.794167 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -12.191 Dist. restrs. and SS energy: 12.510 (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: 442 Temperature: 0.900000 Total energy: -285.383628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.383628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.209899 (E_RNA) where: Base-Base interactions energy: -194.320 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.659 local terms energy: -96.231367 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -287.651349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.651349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.402722 (E_RNA) where: Base-Base interactions energy: -196.165 where: short stacking energy: -87.507 Base-Backbone interact. energy: -1.377 local terms energy: -94.860942 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 4.751 (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: 5 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -268.807086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.807086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.351880 (E_RNA) where: Base-Base interactions energy: -185.562 where: short stacking energy: -85.547 Base-Backbone interact. energy: 0.434 local terms energy: -90.223625 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 6.545 (S_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: 442 Temperature: 1.092857 Total energy: -234.968576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.968576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.910913 (E_RNA) where: Base-Base interactions energy: -158.067 where: short stacking energy: -66.874 Base-Backbone interact. energy: -0.342 local terms energy: -79.501875 where: bonds (distance) C4'-P energy: -8.680 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -18.859 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: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -222.543414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.543414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.485987 (E_RNA) where: Base-Base interactions energy: -147.336 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.252 local terms energy: -79.897999 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 4.943 (S_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: 442 Temperature: 1.221429 Total energy: -199.723687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.723687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.969147 (E_RNA) where: Base-Base interactions energy: -142.305 where: short stacking energy: -67.055 Base-Backbone interact. energy: 1.593 local terms energy: -65.257209 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -6.661 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -212.847550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.847550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.210904 (E_RNA) where: Base-Base interactions energy: -141.816 where: short stacking energy: -62.122 Base-Backbone interact. energy: -1.069 local terms energy: -75.326215 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -162.046033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.046033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.491197 (E_RNA) where: Base-Base interactions energy: -111.087 where: short stacking energy: -44.292 Base-Backbone interact. energy: -0.655 local terms energy: -62.748924 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -2.864 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 12.445 (S_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: 443 Temperature: 0.900000 Total energy: -288.722262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.722262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.530422 (E_RNA) where: Base-Base interactions energy: -196.904 where: short stacking energy: -80.044 Base-Backbone interact. energy: -1.091 local terms energy: -95.535158 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 4.808 (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: 2 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -278.211784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.211784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.879117 (E_RNA) where: Base-Base interactions energy: -188.138 where: short stacking energy: -86.043 Base-Backbone interact. energy: -1.323 local terms energy: -93.418046 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -262.389422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.389422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.168067 (E_RNA) where: Base-Base interactions energy: -171.554 where: short stacking energy: -74.539 Base-Backbone interact. energy: -1.740 local terms energy: -95.874139 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 6.779 (S_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: 443 Temperature: 1.092857 Total energy: -248.593868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.593868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.316214 (E_RNA) where: Base-Base interactions energy: -176.906 where: short stacking energy: -78.690 Base-Backbone interact. energy: -0.570 local terms energy: -73.840581 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 2.722 (S_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: 1.157143 Total energy: -212.624851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.624851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.578358 (E_RNA) where: Base-Base interactions energy: -132.632 where: short stacking energy: -50.731 Base-Backbone interact. energy: 0.462 local terms energy: -84.408620 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 3.954 (S_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: 443 Temperature: 1.221429 Total energy: -213.525914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.525914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.454746 (E_RNA) where: Base-Base interactions energy: -139.450 where: short stacking energy: -64.196 Base-Backbone interact. energy: -0.078 local terms energy: -82.927581 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 8.929 (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: 443 Temperature: 1.285714 Total energy: -194.371065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.371065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.734759 (E_RNA) where: Base-Base interactions energy: -129.399 where: short stacking energy: -59.862 Base-Backbone interact. energy: -0.562 local terms energy: -71.774255 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 7.364 (S_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: 443 Temperature: 1.350000 Total energy: -172.307388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.307388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.922175 (E_RNA) where: Base-Base interactions energy: -122.979 where: short stacking energy: -55.316 Base-Backbone interact. energy: -0.282 local terms energy: -54.661682 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -11.551 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: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -281.093864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.093864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.848982 (E_RNA) where: Base-Base interactions energy: -195.861 where: short stacking energy: -86.317 Base-Backbone interact. energy: -1.079 local terms energy: -88.908784 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -24.703 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: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -274.173245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.173245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.810942 (E_RNA) where: Base-Base interactions energy: -191.477 where: short stacking energy: -81.019 Base-Backbone interact. energy: -0.342 local terms energy: -88.991961 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 6.638 (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: 5 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -271.843715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.843715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.673720 (E_RNA) where: Base-Base interactions energy: -193.000 where: short stacking energy: -76.906 Base-Backbone interact. energy: -0.054 local terms energy: -84.619991 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 5.830 (S_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: 444 Temperature: 1.092857 Total energy: -257.588803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.588803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.563388 (E_RNA) where: Base-Base interactions energy: -169.592 where: short stacking energy: -75.881 Base-Backbone interact. energy: -0.372 local terms energy: -91.599422 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 3.975 (S_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: 444 Temperature: 1.157143 Total energy: -219.985810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.985810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.166643 (E_RNA) where: Base-Base interactions energy: -152.164 where: short stacking energy: -66.718 Base-Backbone interact. energy: 0.452 local terms energy: -72.454177 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 4.181 (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: 6 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -179.299291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.299291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.384976 (E_RNA) where: Base-Base interactions energy: -119.745 where: short stacking energy: -53.303 Base-Backbone interact. energy: -0.134 local terms energy: -64.506386 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -213.252365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.252365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.811329 (E_RNA) where: Base-Base interactions energy: -145.041 where: short stacking energy: -57.162 Base-Backbone interact. energy: -0.095 local terms energy: -73.675147 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -167.675529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.675529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.381455 (E_RNA) where: Base-Base interactions energy: -116.315 where: short stacking energy: -57.772 Base-Backbone interact. energy: 0.954 local terms energy: -58.020412 where: bonds (distance) C4'-P energy: -8.028 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -295.089096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.089096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.788265 (E_RNA) where: Base-Base interactions energy: -195.309 where: short stacking energy: -85.363 Base-Backbone interact. energy: -0.592 local terms energy: -102.887304 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -29.880 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: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -278.226928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.226928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.408100 (E_RNA) where: Base-Base interactions energy: -183.206 where: short stacking energy: -76.949 Base-Backbone interact. energy: -0.190 local terms energy: -98.012087 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -275.537704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.537704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.559917 (E_RNA) where: Base-Base interactions energy: -187.484 where: short stacking energy: -80.790 Base-Backbone interact. energy: 0.951 local terms energy: -94.026920 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 5.022 (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: 445 Temperature: 1.092857 Total energy: -253.007167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.007167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.999108 (E_RNA) where: Base-Base interactions energy: -172.082 where: short stacking energy: -73.455 Base-Backbone interact. energy: 1.630 local terms energy: -86.547160 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 3.992 (S_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: 445 Temperature: 1.157143 Total energy: -240.797179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.797179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.336392 (E_RNA) where: Base-Base interactions energy: -165.268 where: short stacking energy: -78.354 Base-Backbone interact. energy: 0.306 local terms energy: -79.374080 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -218.192793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.192793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.676501 (E_RNA) where: Base-Base interactions energy: -141.766 where: short stacking energy: -65.797 Base-Backbone interact. energy: -2.027 local terms energy: -77.884142 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 3.484 (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: 445 Temperature: 1.285714 Total energy: -153.699450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.699450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.085613 (E_RNA) where: Base-Base interactions energy: -97.355 where: short stacking energy: -34.853 Base-Backbone interact. energy: -0.350 local terms energy: -65.380519 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 9.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -164.451109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.451109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.042271 (E_RNA) where: Base-Base interactions energy: -97.690 where: short stacking energy: -42.347 Base-Backbone interact. energy: -0.545 local terms energy: -70.807896 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 4.591 (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: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -286.732855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.732855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.358079 (E_RNA) where: Base-Base interactions energy: -188.745 where: short stacking energy: -84.158 Base-Backbone interact. energy: -0.163 local terms energy: -100.449895 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -287.014908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.014908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.976414 (E_RNA) where: Base-Base interactions energy: -193.908 where: short stacking energy: -86.751 Base-Backbone interact. energy: 0.685 local terms energy: -96.753715 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -271.152231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.152231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.164620 (E_RNA) where: Base-Base interactions energy: -187.613 where: short stacking energy: -75.306 Base-Backbone interact. energy: -0.478 local terms energy: -86.073742 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 3.012 (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: 4 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -246.896081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.896081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.608027 (E_RNA) where: Base-Base interactions energy: -171.025 where: short stacking energy: -68.962 Base-Backbone interact. energy: -1.308 local terms energy: -78.274887 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -15.373 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: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -208.380514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.380514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.013634 (E_RNA) where: Base-Base interactions energy: -137.596 where: short stacking energy: -59.243 Base-Backbone interact. energy: -0.332 local terms energy: -74.085647 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -15.529 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: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -214.996378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.996378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.610688 (E_RNA) where: Base-Base interactions energy: -139.252 where: short stacking energy: -57.017 Base-Backbone interact. energy: 0.837 local terms energy: -80.195511 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -172.781690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.781690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.349399 (E_RNA) where: Base-Base interactions energy: -121.404 where: short stacking energy: -57.652 Base-Backbone interact. energy: 1.522 local terms energy: -62.467974 where: bonds (distance) C4'-P energy: -6.430 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -171.636886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.636886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.677952 (E_RNA) where: Base-Base interactions energy: -111.587 where: short stacking energy: -49.709 Base-Backbone interact. energy: -0.107 local terms energy: -68.984309 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 9.041 (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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -288.701831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.701831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.718814 (E_RNA) where: Base-Base interactions energy: -198.697 where: short stacking energy: -80.535 Base-Backbone interact. energy: -1.746 local terms energy: -92.275694 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -277.928941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.928941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.864477 (E_RNA) where: Base-Base interactions energy: -186.984 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.080 local terms energy: -93.801161 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 2.936 (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: 447 Temperature: 1.028571 Total energy: -282.953442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.953442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.110397 (E_RNA) where: Base-Base interactions energy: -189.573 where: short stacking energy: -89.664 Base-Backbone interact. energy: -0.737 local terms energy: -96.799841 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -231.024670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.024670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.923442 (E_RNA) where: Base-Base interactions energy: -153.500 where: short stacking energy: -64.678 Base-Backbone interact. energy: -0.619 local terms energy: -80.804601 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -212.368883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.368883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.866101 (E_RNA) where: Base-Base interactions energy: -143.864 where: short stacking energy: -56.873 Base-Backbone interact. energy: -1.652 local terms energy: -71.349789 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 4.497 (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: 3 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -184.770370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.770370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.194894 (E_RNA) where: Base-Base interactions energy: -130.970 where: short stacking energy: -59.511 Base-Backbone interact. energy: 3.226 local terms energy: -61.451406 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -2.578 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -214.232688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.232688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.026914 (E_RNA) where: Base-Base interactions energy: -145.627 where: short stacking energy: -67.700 Base-Backbone interact. energy: -0.037 local terms energy: -76.362338 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 7.794 (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: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -177.390498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.390498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.193292 (E_RNA) where: Base-Base interactions energy: -114.108 where: short stacking energy: -49.540 Base-Backbone interact. energy: -0.349 local terms energy: -69.735684 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 6.803 (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: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -294.369776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.369776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.114929 (E_RNA) where: Base-Base interactions energy: -195.781 where: short stacking energy: -85.471 Base-Backbone interact. energy: -0.629 local terms energy: -101.705019 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -270.789991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.789991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.828513 (E_RNA) where: Base-Base interactions energy: -189.372 where: short stacking energy: -85.983 Base-Backbone interact. energy: -0.536 local terms energy: -85.920641 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -257.571779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.571779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.082032 (E_RNA) where: Base-Base interactions energy: -167.675 where: short stacking energy: -73.922 Base-Backbone interact. energy: -1.781 local terms energy: -94.626275 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: 6.510 (S_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: 448 Temperature: 1.092857 Total energy: -242.876094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.876094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.882681 (E_RNA) where: Base-Base interactions energy: -170.614 where: short stacking energy: -61.075 Base-Backbone interact. energy: -0.322 local terms energy: -74.946685 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -11.932 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -215.335663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.335663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.362813 (E_RNA) where: Base-Base interactions energy: -149.789 where: short stacking energy: -62.559 Base-Backbone interact. energy: -1.528 local terms energy: -67.045393 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -190.313551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.313551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.043472 (E_RNA) where: Base-Base interactions energy: -137.575 where: short stacking energy: -57.103 Base-Backbone interact. energy: -0.627 local terms energy: -58.841093 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -190.018055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.018055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.480310 (E_RNA) where: Base-Base interactions energy: -130.843 where: short stacking energy: -63.130 Base-Backbone interact. energy: -0.428 local terms energy: -67.209678 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -5.397 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 8.462 (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: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -204.304660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.304660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.952093 (E_RNA) where: Base-Base interactions energy: -132.792 where: short stacking energy: -62.748 Base-Backbone interact. energy: -0.037 local terms energy: -75.123331 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -289.178044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.178044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.666161 (E_RNA) where: Base-Base interactions energy: -201.657 where: short stacking energy: -90.544 Base-Backbone interact. energy: -0.419 local terms energy: -90.589701 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 3.488 (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: 2 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -266.953900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.953900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.746759 (E_RNA) where: Base-Base interactions energy: -177.466 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.631 local terms energy: -94.649258 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 5.793 (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: 5 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -276.747662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.747662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.952360 (E_RNA) where: Base-Base interactions energy: -190.906 where: short stacking energy: -77.546 Base-Backbone interact. energy: -1.308 local terms energy: -88.738235 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -251.217521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.217521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.519629 (E_RNA) where: Base-Base interactions energy: -166.347 where: short stacking energy: -71.027 Base-Backbone interact. energy: -1.542 local terms energy: -87.631499 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -210.158757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.158757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.734036 (E_RNA) where: Base-Base interactions energy: -148.827 where: short stacking energy: -55.917 Base-Backbone interact. energy: -0.772 local terms energy: -66.135654 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 5.575 (S_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: 449 Temperature: 1.221429 Total energy: -214.311450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.311450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.773621 (E_RNA) where: Base-Base interactions energy: -138.763 where: short stacking energy: -66.913 Base-Backbone interact. energy: 0.191 local terms energy: -79.201569 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 3.462 (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: 6 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -185.774118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.774118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.693291 (E_RNA) where: Base-Base interactions energy: -108.252 where: short stacking energy: -48.572 Base-Backbone interact. energy: -0.030 local terms energy: -82.411112 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -183.665903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.665903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.217874 (E_RNA) where: Base-Base interactions energy: -126.627 where: short stacking energy: -54.251 Base-Backbone interact. energy: -0.699 local terms energy: -63.891737 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -288.081058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.081058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.697511 (E_RNA) where: Base-Base interactions energy: -197.822 where: short stacking energy: -90.714 Base-Backbone interact. energy: -0.873 local terms energy: -95.002109 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 5.616 (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: 2 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -276.466564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.466564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.594725 (E_RNA) where: Base-Base interactions energy: -186.535 where: short stacking energy: -78.473 Base-Backbone interact. energy: -0.611 local terms energy: -95.448606 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -20.323 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: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -266.005110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.005110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.999307 (E_RNA) where: Base-Base interactions energy: -188.514 where: short stacking energy: -74.122 Base-Backbone interact. energy: -0.455 local terms energy: -81.030293 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 3.994 (S_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: 450 Temperature: 1.092857 Total energy: -260.664809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.664809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.201767 (E_RNA) where: Base-Base interactions energy: -180.404 where: short stacking energy: -68.331 Base-Backbone interact. energy: -0.682 local terms energy: -83.115931 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 3.537 (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: 3 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -219.488930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.488930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.141010 (E_RNA) where: Base-Base interactions energy: -143.646 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.608 local terms energy: -79.887261 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -216.629601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.629601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.329143 (E_RNA) where: Base-Base interactions energy: -150.130 where: short stacking energy: -60.210 Base-Backbone interact. energy: -0.634 local terms energy: -69.565694 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 3.700 (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: 1 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -198.331259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.331259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.602544 (E_RNA) where: Base-Base interactions energy: -116.977 where: short stacking energy: -50.167 Base-Backbone interact. energy: -0.306 local terms energy: -85.319364 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -148.804232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.804232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.992370 (E_RNA) where: Base-Base interactions energy: -96.563 where: short stacking energy: -43.589 Base-Backbone interact. energy: -0.907 local terms energy: -58.522226 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -9.297 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -288.364289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.364289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.548529 (E_RNA) where: Base-Base interactions energy: -196.135 where: short stacking energy: -87.206 Base-Backbone interact. energy: -0.008 local terms energy: -95.405491 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -286.980209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.980209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.442551 (E_RNA) where: Base-Base interactions energy: -195.745 where: short stacking energy: -85.691 Base-Backbone interact. energy: -0.757 local terms energy: -94.941334 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -273.366082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.366082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.433505 (E_RNA) where: Base-Base interactions energy: -191.551 where: short stacking energy: -77.315 Base-Backbone interact. energy: -1.248 local terms energy: -85.634596 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -254.495118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.495118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.730982 (E_RNA) where: Base-Base interactions energy: -180.073 where: short stacking energy: -80.029 Base-Backbone interact. energy: 0.688 local terms energy: -79.346109 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -202.771247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.771247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.152572 (E_RNA) where: Base-Base interactions energy: -123.511 where: short stacking energy: -56.741 Base-Backbone interact. energy: -0.811 local terms energy: -85.830348 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -188.961701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.961701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.671660 (E_RNA) where: Base-Base interactions energy: -134.832 where: short stacking energy: -58.037 Base-Backbone interact. energy: -0.796 local terms energy: -59.043485 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 5.710 (S_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: 451 Temperature: 1.285714 Total energy: -214.451907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.451907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.825844 (E_RNA) where: Base-Base interactions energy: -151.969 where: short stacking energy: -65.144 Base-Backbone interact. energy: -0.633 local terms energy: -66.223007 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -164.272446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.272446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.512023 (E_RNA) where: Base-Base interactions energy: -109.832 where: short stacking energy: -50.228 Base-Backbone interact. energy: -0.230 local terms energy: -67.450432 where: bonds (distance) C4'-P energy: -9.251 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 13.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -285.960725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.960725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.622789 (E_RNA) where: Base-Base interactions energy: -196.960 where: short stacking energy: -91.004 Base-Backbone interact. energy: -0.581 local terms energy: -94.081893 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 5.662 (S_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: 452 Temperature: 0.964286 Total energy: -285.186196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.186196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.101188 (E_RNA) where: Base-Base interactions energy: -192.051 where: short stacking energy: -87.099 Base-Backbone interact. energy: -0.724 local terms energy: -96.326337 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 3.915 (S_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: 452 Temperature: 1.028571 Total energy: -269.499379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.499379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.132012 (E_RNA) where: Base-Base interactions energy: -181.002 where: short stacking energy: -77.357 Base-Backbone interact. energy: -1.865 local terms energy: -89.264755 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 2.633 (S_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: 452 Temperature: 1.092857 Total energy: -256.516101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.516101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.536480 (E_RNA) where: Base-Base interactions energy: -174.224 where: short stacking energy: -79.562 Base-Backbone interact. energy: -0.617 local terms energy: -89.694988 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 8.020 (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: 3 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -217.500568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.500568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.390772 (E_RNA) where: Base-Base interactions energy: -133.751 where: short stacking energy: -64.440 Base-Backbone interact. energy: -0.136 local terms energy: -91.503639 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 7.890 (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: 1 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -180.161586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.161586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.699456 (E_RNA) where: Base-Base interactions energy: -121.797 where: short stacking energy: -52.989 Base-Backbone interact. energy: -0.255 local terms energy: -67.646751 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 9.538 (S_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: 452 Temperature: 1.285714 Total energy: -184.364696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.364696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.374176 (E_RNA) where: Base-Base interactions energy: -127.731 where: short stacking energy: -47.868 Base-Backbone interact. energy: 0.370 local terms energy: -62.012976 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -10.643 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -172.005692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.005692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.548771 (E_RNA) where: Base-Base interactions energy: -104.986 where: short stacking energy: -38.808 Base-Backbone interact. energy: -0.437 local terms energy: -73.125768 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 6.543 (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: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -300.208107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.208107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.181491 (E_RNA) where: Base-Base interactions energy: -204.245 where: short stacking energy: -87.130 Base-Backbone interact. energy: -0.707 local terms energy: -101.229156 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 5.973 (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: 453 Temperature: 0.964286 Total energy: -280.818613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.818613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.850914 (E_RNA) where: Base-Base interactions energy: -205.353 where: short stacking energy: -82.820 Base-Backbone interact. energy: -0.597 local terms energy: -77.900177 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -280.972226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.972226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.069687 (E_RNA) where: Base-Base interactions energy: -187.576 where: short stacking energy: -81.909 Base-Backbone interact. energy: -1.437 local terms energy: -95.056954 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -263.194851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.194851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.843803 (E_RNA) where: Base-Base interactions energy: -184.070 where: short stacking energy: -82.411 Base-Backbone interact. energy: -0.327 local terms energy: -85.447144 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 6.649 (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: 3 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -222.587753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.587753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.387405 (E_RNA) where: Base-Base interactions energy: -151.253 where: short stacking energy: -75.292 Base-Backbone interact. energy: -1.007 local terms energy: -75.127393 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 4.800 (S_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: 453 Temperature: 1.221429 Total energy: -199.591521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.591521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.837188 (E_RNA) where: Base-Base interactions energy: -135.962 where: short stacking energy: -52.555 Base-Backbone interact. energy: 1.814 local terms energy: -70.689532 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -170.716084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.716084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.195757 (E_RNA) where: Base-Base interactions energy: -102.776 where: short stacking energy: -41.619 Base-Backbone interact. energy: -0.172 local terms energy: -73.247857 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -9.583 Dist. restrs. and SS energy: 5.480 (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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -173.217885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.217885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.876915 (E_RNA) where: Base-Base interactions energy: -112.859 where: short stacking energy: -44.607 Base-Backbone interact. energy: -1.346 local terms energy: -69.671637 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 10.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -297.116887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.116887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.692175 (E_RNA) where: Base-Base interactions energy: -197.316 where: short stacking energy: -84.462 Base-Backbone interact. energy: -0.723 local terms energy: -103.653416 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 4.575 (S_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: 454 Temperature: 0.964286 Total energy: -280.126425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.126425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.603537 (E_RNA) where: Base-Base interactions energy: -189.525 where: short stacking energy: -89.901 Base-Backbone interact. energy: -0.534 local terms energy: -93.544795 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -270.604319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.604319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.469595 (E_RNA) where: Base-Base interactions energy: -187.477 where: short stacking energy: -85.070 Base-Backbone interact. energy: -0.561 local terms energy: -90.431194 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -270.126508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.126508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.963700 (E_RNA) where: Base-Base interactions energy: -187.916 where: short stacking energy: -78.132 Base-Backbone interact. energy: -0.956 local terms energy: -86.091435 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -211.879168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.879168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.081731 (E_RNA) where: Base-Base interactions energy: -145.449 where: short stacking energy: -68.101 Base-Backbone interact. energy: -1.387 local terms energy: -69.246035 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -222.929426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.929426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.722986 (E_RNA) where: Base-Base interactions energy: -150.122 where: short stacking energy: -78.519 Base-Backbone interact. energy: -0.524 local terms energy: -78.076916 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -180.267888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.267888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.646533 (E_RNA) where: Base-Base interactions energy: -120.438 where: short stacking energy: -52.770 Base-Backbone interact. energy: 0.081 local terms energy: -67.289723 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: 7.379 (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: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -152.160534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.160534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.772873 (E_RNA) where: Base-Base interactions energy: -98.828 where: short stacking energy: -49.196 Base-Backbone interact. energy: -0.287 local terms energy: -68.657570 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 15.612 (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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -292.746890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.746890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.222759 (E_RNA) where: Base-Base interactions energy: -196.298 where: short stacking energy: -85.564 Base-Backbone interact. energy: -0.719 local terms energy: -100.205330 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 4.476 (S_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: 455 Temperature: 0.964286 Total energy: -283.980001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.980001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.355738 (E_RNA) where: Base-Base interactions energy: -196.246 where: short stacking energy: -85.554 Base-Backbone interact. energy: -1.165 local terms energy: -89.945294 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -272.465235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.465235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.265351 (E_RNA) where: Base-Base interactions energy: -184.718 where: short stacking energy: -82.826 Base-Backbone interact. energy: -0.609 local terms energy: -92.937819 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -264.709899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.709899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.498842 (E_RNA) where: Base-Base interactions energy: -181.296 where: short stacking energy: -76.229 Base-Backbone interact. energy: -0.932 local terms energy: -90.271661 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -202.070651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.070651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.837929 (E_RNA) where: Base-Base interactions energy: -135.966 where: short stacking energy: -66.920 Base-Backbone interact. energy: -0.719 local terms energy: -73.152810 where: bonds (distance) C4'-P energy: -6.695 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 7.767 (S_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: 1.221429 Total energy: -208.857290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.857290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.028890 (E_RNA) where: Base-Base interactions energy: -135.629 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.754 local terms energy: -79.645204 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -160.678914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.678914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.281345 (E_RNA) where: Base-Base interactions energy: -103.801 where: short stacking energy: -50.370 Base-Backbone interact. energy: 0.986 local terms energy: -66.466178 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -12.273 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -121.645764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.645764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.033419 (E_RNA) where: Base-Base interactions energy: -84.180 where: short stacking energy: -36.146 Base-Backbone interact. energy: -0.350 local terms energy: -59.503386 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -0.713 Dist. restrs. and SS energy: 22.388 (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: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -290.233998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.233998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.352546 (E_RNA) where: Base-Base interactions energy: -200.207 where: short stacking energy: -87.245 Base-Backbone interact. energy: -0.628 local terms energy: -93.517606 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -291.395576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.395576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.790569 (E_RNA) where: Base-Base interactions energy: -206.109 where: short stacking energy: -96.658 Base-Backbone interact. energy: -0.925 local terms energy: -87.756602 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -26.720 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: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -280.093440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.093440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.924454 (E_RNA) where: Base-Base interactions energy: -192.428 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.613 local terms energy: -91.882972 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -261.026571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.026571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.934513 (E_RNA) where: Base-Base interactions energy: -181.223 where: short stacking energy: -71.522 Base-Backbone interact. energy: -0.252 local terms energy: -86.460111 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 6.908 (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: 3 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -207.123743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.123743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.286023 (E_RNA) where: Base-Base interactions energy: -133.994 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.682 local terms energy: -83.610484 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 11.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -210.220984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.220984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.658435 (E_RNA) where: Base-Base interactions energy: -135.171 where: short stacking energy: -60.059 Base-Backbone interact. energy: -0.366 local terms energy: -79.121249 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 4.437 (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: 456 Temperature: 1.285714 Total energy: -116.009561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.009561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.696734 (E_RNA) where: Base-Base interactions energy: -67.754 where: short stacking energy: -26.473 Base-Backbone interact. energy: 0.188 local terms energy: -63.131002 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 14.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -154.911146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.911146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.639593 (E_RNA) where: Base-Base interactions energy: -99.160 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.228 local terms energy: -61.251358 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 5.728 (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: 457 Temperature: 0.900000 Total energy: -284.357213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.357213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.097558 (E_RNA) where: Base-Base interactions energy: -192.654 where: short stacking energy: -89.740 Base-Backbone interact. energy: -0.786 local terms energy: -94.658271 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 3.740 (S_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: 457 Temperature: 0.964286 Total energy: -280.791072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.791072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.182761 (E_RNA) where: Base-Base interactions energy: -189.788 where: short stacking energy: -85.012 Base-Backbone interact. energy: -1.178 local terms energy: -96.216719 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -269.487428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.487428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.101317 (E_RNA) where: Base-Base interactions energy: -191.046 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.728 local terms energy: -82.327614 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 4.614 (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: 5 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -263.289947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.289947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.958288 (E_RNA) where: Base-Base interactions energy: -178.994 where: short stacking energy: -82.534 Base-Backbone interact. energy: -0.556 local terms energy: -90.408600 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 6.668 (S_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: 457 Temperature: 1.157143 Total energy: -201.721588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.721588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.872477 (E_RNA) where: Base-Base interactions energy: -126.401 where: short stacking energy: -59.674 Base-Backbone interact. energy: -0.579 local terms energy: -79.892862 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 5.151 (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: 8 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -205.000790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.000790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.232075 (E_RNA) where: Base-Base interactions energy: -141.955 where: short stacking energy: -70.693 Base-Backbone interact. energy: -0.283 local terms energy: -67.993808 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -160.167862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.167862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.024021 (E_RNA) where: Base-Base interactions energy: -99.726 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.281 local terms energy: -68.016088 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 7.856 (S_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: 1.350000 Total energy: -166.281670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.281670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.940857 (E_RNA) where: Base-Base interactions energy: -106.251 where: short stacking energy: -43.325 Base-Backbone interact. energy: -0.412 local terms energy: -66.277006 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -286.939577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.939577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.048128 (E_RNA) where: Base-Base interactions energy: -191.474 where: short stacking energy: -80.324 Base-Backbone interact. energy: -0.748 local terms energy: -99.825794 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -280.550424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.550424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.921725 (E_RNA) where: Base-Base interactions energy: -189.229 where: short stacking energy: -81.271 Base-Backbone interact. energy: -0.564 local terms energy: -95.129096 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 4.371 (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: 2 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -280.494211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.494211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.105739 (E_RNA) where: Base-Base interactions energy: -189.360 where: short stacking energy: -83.669 Base-Backbone interact. energy: 0.337 local terms energy: -98.082601 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 6.612 (S_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: 458 Temperature: 1.092857 Total energy: -252.937325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.937325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.562784 (E_RNA) where: Base-Base interactions energy: -181.803 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.637 local terms energy: -77.122742 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -10.745 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 6.625 (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: 8 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -250.790809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.790809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.916903 (E_RNA) where: Base-Base interactions energy: -161.090 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.756 local terms energy: -93.071033 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 4.126 (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: 3 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -208.987744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.987744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.879580 (E_RNA) where: Base-Base interactions energy: -140.813 where: short stacking energy: -64.105 Base-Backbone interact. energy: -1.320 local terms energy: -70.746185 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -177.994245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.994245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.377304 (E_RNA) where: Base-Base interactions energy: -122.100 where: short stacking energy: -57.308 Base-Backbone interact. energy: -0.220 local terms energy: -64.057483 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 8.383 (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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -144.692078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.692078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.794647 (E_RNA) where: Base-Base interactions energy: -83.072 where: short stacking energy: -38.456 Base-Backbone interact. energy: -0.294 local terms energy: -69.428475 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 8.103 (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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -295.644443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.644443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.513835 (E_RNA) where: Base-Base interactions energy: -197.891 where: short stacking energy: -90.668 Base-Backbone interact. energy: -1.268 local terms energy: -103.355375 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -278.411098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.411098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.150061 (E_RNA) where: Base-Base interactions energy: -188.193 where: short stacking energy: -75.401 Base-Backbone interact. energy: -1.515 local terms energy: -94.442700 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 5.739 (S_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: 459 Temperature: 1.028571 Total energy: -271.968466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.968466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.634331 (E_RNA) where: Base-Base interactions energy: -188.033 where: short stacking energy: -81.053 Base-Backbone interact. energy: -1.156 local terms energy: -86.445854 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 3.666 (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: 5 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -265.872167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.872167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.931950 (E_RNA) where: Base-Base interactions energy: -179.621 where: short stacking energy: -87.619 Base-Backbone interact. energy: -0.847 local terms energy: -91.463085 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -233.201860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.201860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.127208 (E_RNA) where: Base-Base interactions energy: -159.903 where: short stacking energy: -63.090 Base-Backbone interact. energy: -0.668 local terms energy: -76.556401 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 3.925 (S_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: 459 Temperature: 1.221429 Total energy: -219.015609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.015609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.026711 (E_RNA) where: Base-Base interactions energy: -144.156 where: short stacking energy: -66.737 Base-Backbone interact. energy: -0.104 local terms energy: -77.766304 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -182.604195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.604195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.822226 (E_RNA) where: Base-Base interactions energy: -122.063 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.961 local terms energy: -71.798956 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 12.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -121.649344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.649344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.318516 (E_RNA) where: Base-Base interactions energy: -89.892 where: short stacking energy: -38.256 Base-Backbone interact. energy: -0.413 local terms energy: -38.013427 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -7.581 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 6.669 (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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -286.060398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.060398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.359850 (E_RNA) where: Base-Base interactions energy: -187.080 where: short stacking energy: -80.132 Base-Backbone interact. energy: -0.171 local terms energy: -103.109240 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 4.299 (S_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: 460 Temperature: 0.964286 Total energy: -293.227361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.227361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.170897 (E_RNA) where: Base-Base interactions energy: -200.432 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.774 local terms energy: -97.965131 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 5.944 (S_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: 460 Temperature: 1.028571 Total energy: -268.761628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.761628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.426459 (E_RNA) where: Base-Base interactions energy: -183.413 where: short stacking energy: -79.622 Base-Backbone interact. energy: 2.043 local terms energy: -91.056108 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -246.442782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.442782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.680849 (E_RNA) where: Base-Base interactions energy: -167.332 where: short stacking energy: -74.862 Base-Backbone interact. energy: -1.979 local terms energy: -83.369191 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 6.238 (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: 8 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -237.212106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.212106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.012648 (E_RNA) where: Base-Base interactions energy: -164.855 where: short stacking energy: -72.322 Base-Backbone interact. energy: 0.035 local terms energy: -77.192470 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 4.801 (S_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: 460 Temperature: 1.221429 Total energy: -214.097935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.097935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.204117 (E_RNA) where: Base-Base interactions energy: -134.091 where: short stacking energy: -62.024 Base-Backbone interact. energy: -0.141 local terms energy: -82.971939 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 3.106 (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: 1 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -180.733469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.733469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.780293 (E_RNA) where: Base-Base interactions energy: -126.358 where: short stacking energy: -57.293 Base-Backbone interact. energy: -1.574 local terms energy: -60.848456 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -133.002110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.002110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.418472 (E_RNA) where: Base-Base interactions energy: -84.835 where: short stacking energy: -38.512 Base-Backbone interact. energy: -0.872 local terms energy: -54.711704 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -8.993 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 7.416 (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: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -292.309813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.309813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.990087 (E_RNA) where: Base-Base interactions energy: -198.468 where: short stacking energy: -84.904 Base-Backbone interact. energy: -0.729 local terms energy: -95.793465 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 2.680 (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: 7 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -289.217594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.217594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.157701 (E_RNA) where: Base-Base interactions energy: -196.242 where: short stacking energy: -86.232 Base-Backbone interact. energy: -1.280 local terms energy: -97.636563 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 5.940 (S_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: 461 Temperature: 1.028571 Total energy: -280.797477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.797477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.243393 (E_RNA) where: Base-Base interactions energy: -193.200 where: short stacking energy: -89.361 Base-Backbone interact. energy: -0.470 local terms energy: -90.573739 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -233.654986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.654986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.208471 (E_RNA) where: Base-Base interactions energy: -153.082 where: short stacking energy: -64.317 Base-Backbone interact. energy: -1.022 local terms energy: -83.103875 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 3.553 (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: 5 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -243.282202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.282202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.712451 (E_RNA) where: Base-Base interactions energy: -164.023 where: short stacking energy: -72.523 Base-Backbone interact. energy: -0.335 local terms energy: -85.354627 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 6.430 (S_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: 1.221429 Total energy: -203.144368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.144368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.813321 (E_RNA) where: Base-Base interactions energy: -140.998 where: short stacking energy: -68.190 Base-Backbone interact. energy: -0.693 local terms energy: -67.122612 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -10.805 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -212.875713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.875713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.225152 (E_RNA) where: Base-Base interactions energy: -140.926 where: short stacking energy: -64.945 Base-Backbone interact. energy: 0.054 local terms energy: -76.353490 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -167.925042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.925042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.597095 (E_RNA) where: Base-Base interactions energy: -113.349 where: short stacking energy: -59.233 Base-Backbone interact. energy: -0.215 local terms energy: -61.033214 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 6.672 (S_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: 462 Temperature: 0.900000 Total energy: -296.572804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.572804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.698295 (E_RNA) where: Base-Base interactions energy: -202.561 where: short stacking energy: -87.349 Base-Backbone interact. energy: -0.949 local terms energy: -96.188266 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -281.612270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.612270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.519233 (E_RNA) where: Base-Base interactions energy: -185.812 where: short stacking energy: -84.465 Base-Backbone interact. energy: -0.808 local terms energy: -98.899020 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 3.907 (S_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: 462 Temperature: 1.028571 Total energy: -283.915498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.915498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.160340 (E_RNA) where: Base-Base interactions energy: -188.354 where: short stacking energy: -93.327 Base-Backbone interact. energy: -0.545 local terms energy: -99.261533 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 4.245 (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: 8 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -235.065549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.065549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.964429 (E_RNA) where: Base-Base interactions energy: -159.101 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.434 local terms energy: -81.429472 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -247.747423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.747423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.157909 (E_RNA) where: Base-Base interactions energy: -164.630 where: short stacking energy: -75.861 Base-Backbone interact. energy: -1.011 local terms energy: -86.517290 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -197.895448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.895448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.982862 (E_RNA) where: Base-Base interactions energy: -144.547 where: short stacking energy: -60.973 Base-Backbone interact. energy: 0.161 local terms energy: -57.597333 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -8.327 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -167.880823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.880823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.900898 (E_RNA) where: Base-Base interactions energy: -105.123 where: short stacking energy: -46.159 Base-Backbone interact. energy: 0.279 local terms energy: -67.056527 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -192.453994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.453994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.328726 (E_RNA) where: Base-Base interactions energy: -122.974 where: short stacking energy: -53.844 Base-Backbone interact. energy: -0.041 local terms energy: -73.313200 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 3.875 (S_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: 463 Temperature: 0.900000 Total energy: -286.141436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.141436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.476590 (E_RNA) where: Base-Base interactions energy: -195.897 where: short stacking energy: -84.006 Base-Backbone interact. energy: -0.676 local terms energy: -94.903566 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -277.139018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.139018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.903628 (E_RNA) where: Base-Base interactions energy: -190.090 where: short stacking energy: -83.651 Base-Backbone interact. energy: -1.378 local terms energy: -92.435265 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 6.765 (S_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: 463 Temperature: 1.028571 Total energy: -261.872004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.872004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.084570 (E_RNA) where: Base-Base interactions energy: -191.591 where: short stacking energy: -76.612 Base-Backbone interact. energy: -0.594 local terms energy: -74.900176 where: bonds (distance) C4'-P energy: -8.951 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -267.337341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.337341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.110837 (E_RNA) where: Base-Base interactions energy: -176.717 where: short stacking energy: -80.561 Base-Backbone interact. energy: -0.042 local terms energy: -95.352211 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -266.157116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.157116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.208969 (E_RNA) where: Base-Base interactions energy: -185.987 where: short stacking energy: -74.557 Base-Backbone interact. energy: 1.014 local terms energy: -87.235873 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -192.074839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.074839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.337843 (E_RNA) where: Base-Base interactions energy: -123.114 where: short stacking energy: -49.226 Base-Backbone interact. energy: -1.503 local terms energy: -76.721008 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -205.654419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.654419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.575585 (E_RNA) where: Base-Base interactions energy: -139.999 where: short stacking energy: -61.944 Base-Backbone interact. energy: 0.053 local terms energy: -71.629637 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 5.921 (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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -203.644252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.644252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.416174 (E_RNA) where: Base-Base interactions energy: -125.632 where: short stacking energy: -55.706 Base-Backbone interact. energy: -0.045 local terms energy: -84.738908 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 6.772 (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: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -296.435159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.435159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.414666 (E_RNA) where: Base-Base interactions energy: -195.608 where: short stacking energy: -91.514 Base-Backbone interact. energy: -0.624 local terms energy: -106.183234 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 5.980 (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: 2 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -280.448135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.448135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.314585 (E_RNA) where: Base-Base interactions energy: -193.924 where: short stacking energy: -85.611 Base-Backbone interact. energy: -0.815 local terms energy: -89.575467 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -21.221 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: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -273.968615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.968615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.029970 (E_RNA) where: Base-Base interactions energy: -183.570 where: short stacking energy: -82.078 Base-Backbone interact. energy: -1.101 local terms energy: -94.359420 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -262.643224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.643224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.296817 (E_RNA) where: Base-Base interactions energy: -183.209 where: short stacking energy: -78.971 Base-Backbone interact. energy: -0.059 local terms energy: -84.028198 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 4.654 (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: 8 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -257.601880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.601880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.702848 (E_RNA) where: Base-Base interactions energy: -182.048 where: short stacking energy: -75.765 Base-Backbone interact. energy: 2.268 local terms energy: -82.923435 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -183.042915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.042915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.395844 (E_RNA) where: Base-Base interactions energy: -119.522 where: short stacking energy: -54.996 Base-Backbone interact. energy: -0.553 local terms energy: -71.321434 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 8.353 (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: 3 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -188.883466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.883466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.067010 (E_RNA) where: Base-Base interactions energy: -127.354 where: short stacking energy: -64.461 Base-Backbone interact. energy: 0.400 local terms energy: -69.112867 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -12.087 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -173.649501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.649501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.107307 (E_RNA) where: Base-Base interactions energy: -121.280 where: short stacking energy: -49.048 Base-Backbone interact. energy: 0.091 local terms energy: -55.918013 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 3.458 (S_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: -293.341561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.341561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.997345 (E_RNA) where: Base-Base interactions energy: -196.725 where: short stacking energy: -85.281 Base-Backbone interact. energy: -0.744 local terms energy: -101.528570 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -24.727 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: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -281.558121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.558121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.014993 (E_RNA) where: Base-Base interactions energy: -195.162 where: short stacking energy: -86.628 Base-Backbone interact. energy: -1.098 local terms energy: -89.755259 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -287.033007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.033007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.590063 (E_RNA) where: Base-Base interactions energy: -199.703 where: short stacking energy: -84.125 Base-Backbone interact. energy: -0.060 local terms energy: -91.827269 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 4.557 (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: 8 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -279.453063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.453063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.889332 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -77.374 Base-Backbone interact. energy: -0.762 local terms energy: -96.044819 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 6.436 (S_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: 465 Temperature: 1.157143 Total energy: -249.305933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.305933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.334931 (E_RNA) where: Base-Base interactions energy: -175.734 where: short stacking energy: -67.695 Base-Backbone interact. energy: 0.045 local terms energy: -76.645907 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -19.363 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: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -199.822058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.822058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.766581 (E_RNA) where: Base-Base interactions energy: -123.504 where: short stacking energy: -59.485 Base-Backbone interact. energy: -1.377 local terms energy: -78.885490 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -177.205379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.205379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.983586 (E_RNA) where: Base-Base interactions energy: -132.195 where: short stacking energy: -60.301 Base-Backbone interact. energy: -0.685 local terms energy: -52.102974 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 7.778 (S_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: 1.350000 Total energy: -151.765854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.765854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.181951 (E_RNA) where: Base-Base interactions energy: -98.161 where: short stacking energy: -33.092 Base-Backbone interact. energy: -0.465 local terms energy: -59.556395 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 6.416 (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: 466 Temperature: 0.900000 Total energy: -268.757185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.757185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.459795 (E_RNA) where: Base-Base interactions energy: -180.612 where: short stacking energy: -83.901 Base-Backbone interact. energy: -0.750 local terms energy: -93.098020 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 5.703 (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: 7 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -283.744556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.744556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.101069 (E_RNA) where: Base-Base interactions energy: -191.860 where: short stacking energy: -91.246 Base-Backbone interact. energy: -0.727 local terms energy: -98.513758 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -268.476859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.476859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.757972 (E_RNA) where: Base-Base interactions energy: -182.783 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.955 local terms energy: -91.019958 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -267.501060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.501060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.133062 (E_RNA) where: Base-Base interactions energy: -184.452 where: short stacking energy: -74.526 Base-Backbone interact. energy: -1.675 local terms energy: -87.005848 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -217.904020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.904020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.158212 (E_RNA) where: Base-Base interactions energy: -151.922 where: short stacking energy: -71.761 Base-Backbone interact. energy: -0.027 local terms energy: -70.208441 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -249.062464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.062464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.053990 (E_RNA) where: Base-Base interactions energy: -169.364 where: short stacking energy: -77.672 Base-Backbone interact. energy: -0.165 local terms energy: -83.525105 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -180.810431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.810431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.710533 (E_RNA) where: Base-Base interactions energy: -116.057 where: short stacking energy: -51.799 Base-Backbone interact. energy: -0.710 local terms energy: -76.943653 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -11.504 Dist. restrs. and SS energy: 12.900 (S_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: 1.350000 Total energy: -152.666533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.666533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.633027 (E_RNA) where: Base-Base interactions energy: -100.561 where: short stacking energy: -41.120 Base-Backbone interact. energy: -1.353 local terms energy: -55.718980 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -275.056531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.056531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.653180 (E_RNA) where: Base-Base interactions energy: -186.091 where: short stacking energy: -90.909 Base-Backbone interact. energy: -0.235 local terms energy: -94.327849 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -274.220837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.220837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.162710 (E_RNA) where: Base-Base interactions energy: -195.378 where: short stacking energy: -75.752 Base-Backbone interact. energy: 1.075 local terms energy: -84.859335 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 4.942 (S_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: 467 Temperature: 1.028571 Total energy: -275.927270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.927270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.921901 (E_RNA) where: Base-Base interactions energy: -193.572 where: short stacking energy: -88.160 Base-Backbone interact. energy: -0.558 local terms energy: -90.791760 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -226.564956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.564956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.213905 (E_RNA) where: Base-Base interactions energy: -152.910 where: short stacking energy: -71.194 Base-Backbone interact. energy: -1.092 local terms energy: -76.211624 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 3.649 (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: 2 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -261.162332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.162332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.424370 (E_RNA) where: Base-Base interactions energy: -180.402 where: short stacking energy: -78.007 Base-Backbone interact. energy: -0.775 local terms energy: -83.247000 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -243.029082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.029082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.185326 (E_RNA) where: Base-Base interactions energy: -167.714 where: short stacking energy: -76.961 Base-Backbone interact. energy: -0.243 local terms energy: -79.227621 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -10.627 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 4.156 (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: 6 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -181.082737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.082737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.002122 (E_RNA) where: Base-Base interactions energy: -121.621 where: short stacking energy: -55.851 Base-Backbone interact. energy: -0.130 local terms energy: -69.250247 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 9.919 (S_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: 1.350000 Total energy: -148.428377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.428377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.633288 (E_RNA) where: Base-Base interactions energy: -95.709 where: short stacking energy: -48.182 Base-Backbone interact. energy: -0.285 local terms energy: -63.638987 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -0.967 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 11.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -270.849203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.849203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.445616 (E_RNA) where: Base-Base interactions energy: -191.234 where: short stacking energy: -71.073 Base-Backbone interact. energy: 3.255 local terms energy: -88.466073 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 5.596 (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: 468 Temperature: 0.964286 Total energy: -278.491964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.491964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.206888 (E_RNA) where: Base-Base interactions energy: -188.713 where: short stacking energy: -84.886 Base-Backbone interact. energy: -1.019 local terms energy: -93.475243 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -274.240327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.240327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.768686 (E_RNA) where: Base-Base interactions energy: -184.403 where: short stacking energy: -81.103 Base-Backbone interact. energy: -0.471 local terms energy: -95.894390 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 6.528 (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: 3 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -237.673674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.673674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.515963 (E_RNA) where: Base-Base interactions energy: -156.234 where: short stacking energy: -73.443 Base-Backbone interact. energy: -0.212 local terms energy: -86.069547 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 4.842 (S_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: 468 Temperature: 1.157143 Total energy: -226.813167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.813167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.288309 (E_RNA) where: Base-Base interactions energy: -161.276 where: short stacking energy: -82.138 Base-Backbone interact. energy: -0.376 local terms energy: -69.636081 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -20.383 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: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -262.261372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.261372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.471714 (E_RNA) where: Base-Base interactions energy: -187.316 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.581 local terms energy: -79.574899 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -182.114837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.114837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.134433 (E_RNA) where: Base-Base interactions energy: -125.045 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.119 local terms energy: -62.969829 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -12.097 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -161.878777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.878777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.091742 (E_RNA) where: Base-Base interactions energy: -97.809 where: short stacking energy: -50.773 Base-Backbone interact. energy: -0.758 local terms energy: -71.524827 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -12.711 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -284.797776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.797776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.841461 (E_RNA) where: Base-Base interactions energy: -200.528 where: short stacking energy: -75.571 Base-Backbone interact. energy: -0.789 local terms energy: -88.524837 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -279.918459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.918459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.976114 (E_RNA) where: Base-Base interactions energy: -191.076 where: short stacking energy: -86.266 Base-Backbone interact. energy: -0.898 local terms energy: -95.002199 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -272.810607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.810607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.222500 (E_RNA) where: Base-Base interactions energy: -188.780 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.703 local terms energy: -89.739363 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 6.412 (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: 3 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -222.615021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.615021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.778569 (E_RNA) where: Base-Base interactions energy: -149.204 where: short stacking energy: -65.089 Base-Backbone interact. energy: 0.075 local terms energy: -78.649201 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -216.863020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.863020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.273198 (E_RNA) where: Base-Base interactions energy: -138.171 where: short stacking energy: -60.892 Base-Backbone interact. energy: -0.789 local terms energy: -82.313390 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -258.027241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.027241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.805426 (E_RNA) where: Base-Base interactions energy: -179.337 where: short stacking energy: -70.424 Base-Backbone interact. energy: -0.598 local terms energy: -83.870235 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -190.873253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.873253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.189486 (E_RNA) where: Base-Base interactions energy: -135.841 where: short stacking energy: -65.614 Base-Backbone interact. energy: 1.264 local terms energy: -61.612435 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -166.642088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.642088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.604148 (E_RNA) where: Base-Base interactions energy: -106.097 where: short stacking energy: -44.943 Base-Backbone interact. energy: -0.465 local terms energy: -67.042622 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -3.771 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -275.259438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.259438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.716000 (E_RNA) where: Base-Base interactions energy: -195.031 where: short stacking energy: -71.840 Base-Backbone interact. energy: -0.633 local terms energy: -86.051902 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 6.457 (S_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: 0.964286 Total energy: -275.003648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.003648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.272471 (E_RNA) where: Base-Base interactions energy: -186.297 where: short stacking energy: -82.937 Base-Backbone interact. energy: -0.212 local terms energy: -94.763785 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -256.826607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.826607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.097670 (E_RNA) where: Base-Base interactions energy: -161.507 where: short stacking energy: -76.216 Base-Backbone interact. energy: -0.074 local terms energy: -100.516843 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -267.633471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.633471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.735945 (E_RNA) where: Base-Base interactions energy: -178.460 where: short stacking energy: -72.363 Base-Backbone interact. energy: -0.907 local terms energy: -94.369251 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -282.961479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.961479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.817911 (E_RNA) where: Base-Base interactions energy: -195.545 where: short stacking energy: -88.658 Base-Backbone interact. energy: -1.181 local terms energy: -93.092236 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 6.856 (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: 4 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -212.757887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.757887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.872869 (E_RNA) where: Base-Base interactions energy: -146.588 where: short stacking energy: -67.625 Base-Backbone interact. energy: -0.710 local terms energy: -69.574495 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -206.783088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.783088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.184305 (E_RNA) where: Base-Base interactions energy: -135.427 where: short stacking energy: -52.955 Base-Backbone interact. energy: -0.262 local terms energy: -74.495604 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -169.910877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.910877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.069310 (E_RNA) where: Base-Base interactions energy: -102.139 where: short stacking energy: -49.464 Base-Backbone interact. energy: -0.417 local terms energy: -73.513968 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -274.408136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.408136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.359216 (E_RNA) where: Base-Base interactions energy: -189.634 where: short stacking energy: -70.935 Base-Backbone interact. energy: -0.371 local terms energy: -91.354439 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 6.951 (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: 471 Temperature: 0.964286 Total energy: -273.377729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.377729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.598379 (E_RNA) where: Base-Base interactions energy: -188.477 where: short stacking energy: -83.433 Base-Backbone interact. energy: -0.736 local terms energy: -88.384910 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -250.195196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.195196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.362476 (E_RNA) where: Base-Base interactions energy: -156.663 where: short stacking energy: -68.895 Base-Backbone interact. energy: -0.076 local terms energy: -97.622858 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -267.746363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.746363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.062950 (E_RNA) where: Base-Base interactions energy: -188.319 where: short stacking energy: -88.165 Base-Backbone interact. energy: -1.286 local terms energy: -85.458173 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -251.959465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.959465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.473502 (E_RNA) where: Base-Base interactions energy: -172.103 where: short stacking energy: -73.547 Base-Backbone interact. energy: 1.795 local terms energy: -86.165634 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -207.659810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.659810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.049414 (E_RNA) where: Base-Base interactions energy: -142.712 where: short stacking energy: -43.233 Base-Backbone interact. energy: -0.588 local terms energy: -68.748880 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -177.626011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.626011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.077418 (E_RNA) where: Base-Base interactions energy: -114.161 where: short stacking energy: -49.429 Base-Backbone interact. energy: 0.704 local terms energy: -73.620573 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -171.751391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.751391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.136843 (E_RNA) where: Base-Base interactions energy: -122.649 where: short stacking energy: -61.916 Base-Backbone interact. energy: -0.176 local terms energy: -58.312409 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -2.867 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 9.385 (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: 472 Temperature: 0.900000 Total energy: -278.091783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.091783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.253333 (E_RNA) where: Base-Base interactions energy: -192.621 where: short stacking energy: -79.258 Base-Backbone interact. energy: -0.415 local terms energy: -91.217631 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 6.162 (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: 7 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -273.415849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.415849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.249723 (E_RNA) where: Base-Base interactions energy: -193.640 where: short stacking energy: -86.152 Base-Backbone interact. energy: -0.643 local terms energy: -86.967194 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -282.738099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.738099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.606399 (E_RNA) where: Base-Base interactions energy: -200.965 where: short stacking energy: -80.962 Base-Backbone interact. energy: 0.454 local terms energy: -88.096033 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -252.751569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.751569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.497904 (E_RNA) where: Base-Base interactions energy: -162.160 where: short stacking energy: -70.942 Base-Backbone interact. energy: -0.177 local terms energy: -94.161237 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 3.746 (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: 1 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -208.478243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.478243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.111548 (E_RNA) where: Base-Base interactions energy: -142.291 where: short stacking energy: -59.683 Base-Backbone interact. energy: -0.115 local terms energy: -69.704730 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -14.974 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -247.183864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.183864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.848015 (E_RNA) where: Base-Base interactions energy: -171.363 where: short stacking energy: -73.169 Base-Backbone interact. energy: -0.697 local terms energy: -79.788506 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -180.027492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.027492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.549023 (E_RNA) where: Base-Base interactions energy: -106.542 where: short stacking energy: -49.403 Base-Backbone interact. energy: 0.640 local terms energy: -81.646768 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -161.350614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.350614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.914137 (E_RNA) where: Base-Base interactions energy: -109.735 where: short stacking energy: -42.354 Base-Backbone interact. energy: -0.230 local terms energy: -57.949503 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -289.788627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.788627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.235726 (E_RNA) where: Base-Base interactions energy: -202.347 where: short stacking energy: -84.927 Base-Backbone interact. energy: -0.494 local terms energy: -94.394535 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -24.697 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -283.617107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.617107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.120412 (E_RNA) where: Base-Base interactions energy: -188.341 where: short stacking energy: -84.324 Base-Backbone interact. energy: -1.824 local terms energy: -98.955969 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -264.706836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.706836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.015134 (E_RNA) where: Base-Base interactions energy: -179.179 where: short stacking energy: -80.703 Base-Backbone interact. energy: -0.639 local terms energy: -94.197164 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 9.308 (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: 473 Temperature: 1.092857 Total energy: -225.112288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.112288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.895299 (E_RNA) where: Base-Base interactions energy: -150.446 where: short stacking energy: -71.826 Base-Backbone interact. energy: 1.841 local terms energy: -81.290276 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 4.783 (S_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: 473 Temperature: 1.157143 Total energy: -218.240166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.240166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.920231 (E_RNA) where: Base-Base interactions energy: -150.524 where: short stacking energy: -65.679 Base-Backbone interact. energy: -0.313 local terms energy: -72.083593 where: bonds (distance) C4'-P energy: -7.892 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 4.680 (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: 5 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -256.739326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.739326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.940214 (E_RNA) where: Base-Base interactions energy: -177.660 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.951 local terms energy: -81.329502 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -185.699610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.699610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.323927 (E_RNA) where: Base-Base interactions energy: -130.032 where: short stacking energy: -54.889 Base-Backbone interact. energy: -0.476 local terms energy: -61.815974 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 6.624 (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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -173.272989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.272989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.008573 (E_RNA) where: Base-Base interactions energy: -121.652 where: short stacking energy: -46.884 Base-Backbone interact. energy: -0.090 local terms energy: -56.266256 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -294.399595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.399595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.798574 (E_RNA) where: Base-Base interactions energy: -203.863 where: short stacking energy: -84.315 Base-Backbone interact. energy: -0.714 local terms energy: -95.221857 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 5.399 (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: 2 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -282.294843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.294843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.576495 (E_RNA) where: Base-Base interactions energy: -194.216 where: short stacking energy: -77.210 Base-Backbone interact. energy: -0.837 local terms energy: -91.522912 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 4.282 (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: 3 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -241.572210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.572210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.689074 (E_RNA) where: Base-Base interactions energy: -155.094 where: short stacking energy: -72.742 Base-Backbone interact. energy: -0.095 local terms energy: -90.499772 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -245.142719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.142719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.523311 (E_RNA) where: Base-Base interactions energy: -171.367 where: short stacking energy: -73.242 Base-Backbone interact. energy: -0.605 local terms energy: -79.551503 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -262.561825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.561825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.582796 (E_RNA) where: Base-Base interactions energy: -179.195 where: short stacking energy: -77.650 Base-Backbone interact. energy: -0.754 local terms energy: -86.633298 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -215.528570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.528570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.818903 (E_RNA) where: Base-Base interactions energy: -141.854 where: short stacking energy: -69.858 Base-Backbone interact. energy: -0.696 local terms energy: -76.268628 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -195.671635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.671635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.136816 (E_RNA) where: Base-Base interactions energy: -130.572 where: short stacking energy: -56.742 Base-Backbone interact. energy: -0.567 local terms energy: -69.998164 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -9.472 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -178.960876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.960876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.935332 (E_RNA) where: Base-Base interactions energy: -120.675 where: short stacking energy: -58.048 Base-Backbone interact. energy: -0.148 local terms energy: -65.112091 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 6.974 (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: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -299.549615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.549615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.302537 (E_RNA) where: Base-Base interactions energy: -200.664 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.988 local terms energy: -102.650588 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -284.646109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.646109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.355835 (E_RNA) where: Base-Base interactions energy: -199.658 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.971 local terms energy: -87.727528 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 3.710 (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: 3 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -241.920194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.920194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.643893 (E_RNA) where: Base-Base interactions energy: -156.263 where: short stacking energy: -84.284 Base-Backbone interact. energy: -0.875 local terms energy: -88.505913 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 3.724 (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: 5 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -258.682349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.682349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.622059 (E_RNA) where: Base-Base interactions energy: -176.706 where: short stacking energy: -79.413 Base-Backbone interact. energy: 1.075 local terms energy: -87.990599 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 4.940 (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: 7 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -254.374303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.374303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.631503 (E_RNA) where: Base-Base interactions energy: -172.565 where: short stacking energy: -74.634 Base-Backbone interact. energy: -0.199 local terms energy: -86.867573 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 5.257 (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: 4 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -217.495533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.495533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.822657 (E_RNA) where: Base-Base interactions energy: -150.812 where: short stacking energy: -72.998 Base-Backbone interact. energy: -0.348 local terms energy: -73.661842 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 7.327 (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: 1 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -210.518384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.518384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.557647 (E_RNA) where: Base-Base interactions energy: -139.462 where: short stacking energy: -62.022 Base-Backbone interact. energy: -0.019 local terms energy: -75.076634 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 4.039 (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: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -156.012807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.012807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.375160 (E_RNA) where: Base-Base interactions energy: -99.921 where: short stacking energy: -48.190 Base-Backbone interact. energy: -1.436 local terms energy: -60.017789 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -9.142 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 5.362 (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: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -281.729766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.729766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.583836 (E_RNA) where: Base-Base interactions energy: -193.985 where: short stacking energy: -80.947 Base-Backbone interact. energy: -0.901 local terms energy: -90.697758 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 3.854 (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: 8 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -294.628901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.628901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.247149 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -87.184 Base-Backbone interact. energy: -1.074 local terms energy: -89.158162 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -260.015289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.015289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.425131 (E_RNA) where: Base-Base interactions energy: -174.922 where: short stacking energy: -73.670 Base-Backbone interact. energy: -0.453 local terms energy: -87.049669 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -232.026925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.026925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.555185 (E_RNA) where: Base-Base interactions energy: -151.419 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.070 local terms energy: -84.066643 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 3.528 (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: 4 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -214.071202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.071202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.808594 (E_RNA) where: Base-Base interactions energy: -147.118 where: short stacking energy: -64.353 Base-Backbone interact. energy: -0.261 local terms energy: -70.429964 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -242.540574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.540574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.233519 (E_RNA) where: Base-Base interactions energy: -165.506 where: short stacking energy: -63.777 Base-Backbone interact. energy: 0.108 local terms energy: -82.835614 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -202.392422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.392422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.918822 (E_RNA) where: Base-Base interactions energy: -135.193 where: short stacking energy: -52.865 Base-Backbone interact. energy: 0.599 local terms energy: -71.324201 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -136.714700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.714700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.321874 (E_RNA) where: Base-Base interactions energy: -88.671 where: short stacking energy: -36.967 Base-Backbone interact. energy: -0.093 local terms energy: -55.557436 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -288.605585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.605585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.477039 (E_RNA) where: Base-Base interactions energy: -198.205 where: short stacking energy: -83.903 Base-Backbone interact. energy: -0.949 local terms energy: -92.322100 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -279.778811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.778811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.008621 (E_RNA) where: Base-Base interactions energy: -196.113 where: short stacking energy: -88.829 Base-Backbone interact. energy: -0.661 local terms energy: -87.234358 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 4.230 (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: 5 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -243.216551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.216551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.645731 (E_RNA) where: Base-Base interactions energy: -160.608 where: short stacking energy: -63.543 Base-Backbone interact. energy: -0.497 local terms energy: -85.541053 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -235.899946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.899946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.788068 (E_RNA) where: Base-Base interactions energy: -163.287 where: short stacking energy: -71.981 Base-Backbone interact. energy: -0.040 local terms energy: -75.460953 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 2.888 (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: 4 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -226.375027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.375027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.614398 (E_RNA) where: Base-Base interactions energy: -162.583 where: short stacking energy: -66.383 Base-Backbone interact. energy: 0.631 local terms energy: -69.662221 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -248.368921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.368921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.175434 (E_RNA) where: Base-Base interactions energy: -171.539 where: short stacking energy: -65.962 Base-Backbone interact. energy: 0.099 local terms energy: -82.735858 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -186.803016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.803016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.574531 (E_RNA) where: Base-Base interactions energy: -118.001 where: short stacking energy: -53.386 Base-Backbone interact. energy: -0.128 local terms energy: -75.444829 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -139.675626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.675626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.320571 (E_RNA) where: Base-Base interactions energy: -84.833 where: short stacking energy: -44.140 Base-Backbone interact. energy: -0.445 local terms energy: -61.042544 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -295.853224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.853224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.543881 (E_RNA) where: Base-Base interactions energy: -199.303 where: short stacking energy: -88.816 Base-Backbone interact. energy: -1.244 local terms energy: -99.996336 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 4.691 (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: 478 Temperature: 0.964286 Total energy: -275.205067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.205067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.373527 (E_RNA) where: Base-Base interactions energy: -191.364 where: short stacking energy: -77.604 Base-Backbone interact. energy: -0.857 local terms energy: -87.152500 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -270.264781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.264781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.324186 (E_RNA) where: Base-Base interactions energy: -179.936 where: short stacking energy: -78.083 Base-Backbone interact. energy: -0.867 local terms energy: -93.521036 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -230.529520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.529520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.784631 (E_RNA) where: Base-Base interactions energy: -150.056 where: short stacking energy: -67.058 Base-Backbone interact. energy: -0.245 local terms energy: -85.483604 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -273.336588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.336588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.871627 (E_RNA) where: Base-Base interactions energy: -191.467 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.171 local terms energy: -87.233794 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 5.535 (S_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: 478 Temperature: 1.221429 Total energy: -224.767476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.767476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.494822 (E_RNA) where: Base-Base interactions energy: -157.762 where: short stacking energy: -71.115 Base-Backbone interact. energy: -0.317 local terms energy: -72.415124 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -214.581213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.581213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.804983 (E_RNA) where: Base-Base interactions energy: -157.341 where: short stacking energy: -56.757 Base-Backbone interact. energy: -0.540 local terms energy: -61.924001 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 5.224 (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: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -143.162081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.162081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.863751 (E_RNA) where: Base-Base interactions energy: -95.481 where: short stacking energy: -43.319 Base-Backbone interact. energy: 0.201 local terms energy: -55.583962 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -8.289 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 7.702 (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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -287.663305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.663305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.267081 (E_RNA) where: Base-Base interactions energy: -194.459 where: short stacking energy: -88.180 Base-Backbone interact. energy: -0.527 local terms energy: -96.281464 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 3.604 (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: 5 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -262.518349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.518349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.128809 (E_RNA) where: Base-Base interactions energy: -171.001 where: short stacking energy: -67.924 Base-Backbone interact. energy: 0.015 local terms energy: -95.142704 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -277.448007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.448007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.853805 (E_RNA) where: Base-Base interactions energy: -183.655 where: short stacking energy: -82.830 Base-Backbone interact. energy: -1.671 local terms energy: -95.528304 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 3.406 (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: 7 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -272.946532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.946532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.844171 (E_RNA) where: Base-Base interactions energy: -185.429 where: short stacking energy: -71.492 Base-Backbone interact. energy: -0.210 local terms energy: -93.204757 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 5.898 (S_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: 479 Temperature: 1.157143 Total energy: -220.753257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.753257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.629776 (E_RNA) where: Base-Base interactions energy: -134.543 where: short stacking energy: -63.108 Base-Backbone interact. energy: -0.242 local terms energy: -90.844880 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -229.642860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.642860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.206143 (E_RNA) where: Base-Base interactions energy: -148.974 where: short stacking energy: -55.519 Base-Backbone interact. energy: -1.169 local terms energy: -83.063246 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -16.481 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: 4 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -215.542134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.542134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.828633 (E_RNA) where: Base-Base interactions energy: -145.088 where: short stacking energy: -52.562 Base-Backbone interact. energy: -0.727 local terms energy: -74.014336 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -161.050839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.050839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.335564 (E_RNA) where: Base-Base interactions energy: -107.554 where: short stacking energy: -46.118 Base-Backbone interact. energy: -0.336 local terms energy: -57.444851 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 4.285 (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: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -288.910169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.910169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.890619 (E_RNA) where: Base-Base interactions energy: -191.334 where: short stacking energy: -82.708 Base-Backbone interact. energy: -0.627 local terms energy: -101.930388 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 4.980 (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: 5 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -271.009222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.009222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.335956 (E_RNA) where: Base-Base interactions energy: -174.809 where: short stacking energy: -80.082 Base-Backbone interact. energy: -0.838 local terms energy: -99.689588 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 4.327 (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: 7 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -272.828242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.828242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.990125 (E_RNA) where: Base-Base interactions energy: -187.664 where: short stacking energy: -77.984 Base-Backbone interact. energy: 1.335 local terms energy: -91.661108 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 5.162 (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: 2 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -268.090774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.090774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.894881 (E_RNA) where: Base-Base interactions energy: -181.920 where: short stacking energy: -71.852 Base-Backbone interact. energy: 0.631 local terms energy: -90.606191 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 3.804 (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: 1 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -205.967113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.967113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.363455 (E_RNA) where: Base-Base interactions energy: -145.403 where: short stacking energy: -53.338 Base-Backbone interact. energy: -0.754 local terms energy: -65.206130 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -10.051 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 5.396 (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: 3 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -224.149437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.149437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.192882 (E_RNA) where: Base-Base interactions energy: -149.125 where: short stacking energy: -75.719 Base-Backbone interact. energy: 0.641 local terms energy: -80.708698 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -227.639307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.639307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.774197 (E_RNA) where: Base-Base interactions energy: -153.406 where: short stacking energy: -61.601 Base-Backbone interact. energy: 0.830 local terms energy: -78.197740 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -149.571136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.571136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.896281 (E_RNA) where: Base-Base interactions energy: -98.069 where: short stacking energy: -40.634 Base-Backbone interact. energy: -0.492 local terms energy: -56.335501 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -276.584740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.584740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.068975 (E_RNA) where: Base-Base interactions energy: -184.891 where: short stacking energy: -76.556 Base-Backbone interact. energy: -0.842 local terms energy: -95.336627 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -272.767078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.767078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.087813 (E_RNA) where: Base-Base interactions energy: -180.513 where: short stacking energy: -82.914 Base-Backbone interact. energy: -0.397 local terms energy: -97.178022 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 5.321 (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: 7 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -256.447747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.447747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.792089 (E_RNA) where: Base-Base interactions energy: -173.247 where: short stacking energy: -79.735 Base-Backbone interact. energy: -0.109 local terms energy: -89.436117 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -271.757161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.757161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.296762 (E_RNA) where: Base-Base interactions energy: -195.409 where: short stacking energy: -81.345 Base-Backbone interact. energy: -1.625 local terms energy: -80.262858 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -224.486124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.486124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.529065 (E_RNA) where: Base-Base interactions energy: -152.969 where: short stacking energy: -65.485 Base-Backbone interact. energy: -0.161 local terms energy: -76.398926 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -214.911773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.911773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.896304 (E_RNA) where: Base-Base interactions energy: -150.124 where: short stacking energy: -67.474 Base-Backbone interact. energy: -0.182 local terms energy: -68.590343 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -230.585887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.585887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.248891 (E_RNA) where: Base-Base interactions energy: -156.209 where: short stacking energy: -66.830 Base-Backbone interact. energy: 0.031 local terms energy: -80.071432 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 5.663 (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: 481 Temperature: 1.350000 Total energy: -166.127862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.127862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.972474 (E_RNA) where: Base-Base interactions energy: -106.541 where: short stacking energy: -45.120 Base-Backbone interact. energy: -0.262 local terms energy: -66.168735 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. 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: -287.593898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.593898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.950810 (E_RNA) where: Base-Base interactions energy: -194.460 where: short stacking energy: -90.111 Base-Backbone interact. energy: 1.609 local terms energy: -99.099681 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -29.065 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: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -285.167055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.167055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.695999 (E_RNA) where: Base-Base interactions energy: -195.167 where: short stacking energy: -81.747 Base-Backbone interact. energy: -1.759 local terms energy: -91.769955 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 3.529 (S_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: 482 Temperature: 1.028571 Total energy: -259.817903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.817903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.307717 (E_RNA) where: Base-Base interactions energy: -179.043 where: short stacking energy: -69.250 Base-Backbone interact. energy: -0.496 local terms energy: -87.768195 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 7.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -265.729302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.729302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.413153 (E_RNA) where: Base-Base interactions energy: -190.312 where: short stacking energy: -79.590 Base-Backbone interact. energy: -0.838 local terms energy: -80.263791 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -233.849716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.849716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.784514 (E_RNA) where: Base-Base interactions energy: -152.502 where: short stacking energy: -58.396 Base-Backbone interact. energy: -0.447 local terms energy: -84.835488 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 3.935 (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: 3 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -221.966807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.966807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.729906 (E_RNA) where: Base-Base interactions energy: -153.367 where: short stacking energy: -72.255 Base-Backbone interact. energy: -0.055 local terms energy: -75.308159 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -186.811467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.811467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.106670 (E_RNA) where: Base-Base interactions energy: -116.550 where: short stacking energy: -58.574 Base-Backbone interact. energy: -0.279 local terms energy: -73.277718 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -199.176145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.176145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.674730 (E_RNA) where: Base-Base interactions energy: -140.019 where: short stacking energy: -50.624 Base-Backbone interact. energy: -0.409 local terms energy: -63.247037 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 4.499 (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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -289.471623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.471623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.647391 (E_RNA) where: Base-Base interactions energy: -196.842 where: short stacking energy: -88.258 Base-Backbone interact. energy: -1.164 local terms energy: -96.641711 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -281.627044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.627044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.309558 (E_RNA) where: Base-Base interactions energy: -192.501 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.413 local terms energy: -94.395913 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -265.630321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.630321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.477861 (E_RNA) where: Base-Base interactions energy: -181.108 where: short stacking energy: -72.655 Base-Backbone interact. energy: -0.595 local terms energy: -87.774651 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -244.532662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.532662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.958244 (E_RNA) where: Base-Base interactions energy: -159.323 where: short stacking energy: -68.082 Base-Backbone interact. energy: -0.944 local terms energy: -87.691362 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 3.426 (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: 2 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -245.814142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.814142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.309359 (E_RNA) where: Base-Base interactions energy: -165.304 where: short stacking energy: -68.082 Base-Backbone interact. energy: -0.206 local terms energy: -84.798965 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -214.115587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.115587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.697198 (E_RNA) where: Base-Base interactions energy: -154.804 where: short stacking energy: -67.437 Base-Backbone interact. energy: -0.025 local terms energy: -65.867692 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -176.903852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.903852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.652498 (E_RNA) where: Base-Base interactions energy: -129.396 where: short stacking energy: -62.880 Base-Backbone interact. energy: 1.740 local terms energy: -55.996069 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -7.811 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 6.749 (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: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -199.231016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.231016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.067224 (E_RNA) where: Base-Base interactions energy: -140.830 where: short stacking energy: -70.029 Base-Backbone interact. energy: 1.319 local terms energy: -66.556034 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 6.836 (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: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -287.163702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.163702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.706175 (E_RNA) where: Base-Base interactions energy: -198.925 where: short stacking energy: -88.173 Base-Backbone interact. energy: -1.378 local terms energy: -91.403070 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -268.857266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.857266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.112268 (E_RNA) where: Base-Base interactions energy: -186.766 where: short stacking energy: -75.472 Base-Backbone interact. energy: -0.140 local terms energy: -89.206072 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -266.524898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.524898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.413575 (E_RNA) where: Base-Base interactions energy: -182.337 where: short stacking energy: -80.563 Base-Backbone interact. energy: -0.666 local terms energy: -87.410526 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -252.057208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.057208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.629680 (E_RNA) where: Base-Base interactions energy: -173.794 where: short stacking energy: -74.732 Base-Backbone interact. energy: -1.147 local terms energy: -80.689088 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -248.842883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.842883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.087043 (E_RNA) where: Base-Base interactions energy: -181.107 where: short stacking energy: -82.791 Base-Backbone interact. energy: -2.315 local terms energy: -69.665219 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -212.014278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.014278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.305979 (E_RNA) where: Base-Base interactions energy: -136.576 where: short stacking energy: -58.273 Base-Backbone interact. energy: -0.272 local terms energy: -79.458209 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -202.251686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.251686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.930335 (E_RNA) where: Base-Base interactions energy: -131.729 where: short stacking energy: -60.857 Base-Backbone interact. energy: 0.356 local terms energy: -75.557002 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 4.679 (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: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -165.400035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.400035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.441869 (E_RNA) where: Base-Base interactions energy: -109.965 where: short stacking energy: -44.839 Base-Backbone interact. energy: -0.096 local terms energy: -62.380667 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -279.237368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.237368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.602903 (E_RNA) where: Base-Base interactions energy: -185.052 where: short stacking energy: -83.852 Base-Backbone interact. energy: -0.740 local terms energy: -96.810784 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 3.366 (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: 7 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -264.813734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.813734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.157537 (E_RNA) where: Base-Base interactions energy: -189.696 where: short stacking energy: -75.121 Base-Backbone interact. energy: -0.552 local terms energy: -80.909432 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 6.344 (S_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: 485 Temperature: 1.028571 Total energy: -238.225320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.225320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.675490 (E_RNA) where: Base-Base interactions energy: -157.966 where: short stacking energy: -75.716 Base-Backbone interact. energy: -0.376 local terms energy: -83.333615 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -258.240498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.240498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.797722 (E_RNA) where: Base-Base interactions energy: -173.250 where: short stacking energy: -76.710 Base-Backbone interact. energy: -2.343 local terms energy: -86.204388 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -250.775958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.775958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.105690 (E_RNA) where: Base-Base interactions energy: -164.529 where: short stacking energy: -74.291 Base-Backbone interact. energy: -0.401 local terms energy: -92.175644 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 6.330 (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: 3 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -216.408159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.408159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.326727 (E_RNA) where: Base-Base interactions energy: -144.438 where: short stacking energy: -64.421 Base-Backbone interact. energy: -0.475 local terms energy: -76.413447 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 4.919 (S_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: 485 Temperature: 1.285714 Total energy: -213.648424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.648424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.688846 (E_RNA) where: Base-Base interactions energy: -145.733 where: short stacking energy: -58.457 Base-Backbone interact. energy: -1.096 local terms energy: -69.860277 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -11.346 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: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -177.680917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.680917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.374209 (E_RNA) where: Base-Base interactions energy: -117.753 where: short stacking energy: -48.672 Base-Backbone interact. energy: -0.595 local terms energy: -66.026183 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -297.264664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.264664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.083007 (E_RNA) where: Base-Base interactions energy: -201.263 where: short stacking energy: -86.281 Base-Backbone interact. energy: -1.905 local terms energy: -98.915637 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 4.818 (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: 7 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -269.802863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.802863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.717040 (E_RNA) where: Base-Base interactions energy: -177.276 where: short stacking energy: -72.654 Base-Backbone interact. energy: -1.455 local terms energy: -97.986512 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 6.914 (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: 8 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -274.571065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.571065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.366226 (E_RNA) where: Base-Base interactions energy: -189.963 where: short stacking energy: -76.870 Base-Backbone interact. energy: -0.478 local terms energy: -89.925116 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 5.795 (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: 1 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -240.957031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.957031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.009315 (E_RNA) where: Base-Base interactions energy: -154.751 where: short stacking energy: -68.652 Base-Backbone interact. energy: 0.129 local terms energy: -90.386610 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -248.520806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.520806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.175056 (E_RNA) where: Base-Base interactions energy: -156.687 where: short stacking energy: -72.353 Base-Backbone interact. energy: -0.639 local terms energy: -93.848654 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -23.173 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: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -216.452484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.452484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.550438 (E_RNA) where: Base-Base interactions energy: -145.409 where: short stacking energy: -63.406 Base-Backbone interact. energy: -0.610 local terms energy: -74.532314 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -15.980 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: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -181.312618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.312618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.599061 (E_RNA) where: Base-Base interactions energy: -122.737 where: short stacking energy: -54.508 Base-Backbone interact. energy: -0.148 local terms energy: -68.714454 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 10.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -196.120667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.120667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.244462 (E_RNA) where: Base-Base interactions energy: -134.686 where: short stacking energy: -54.661 Base-Backbone interact. energy: -0.897 local terms energy: -64.661499 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -11.108 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -281.996068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.996068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.427020 (E_RNA) where: Base-Base interactions energy: -192.592 where: short stacking energy: -82.999 Base-Backbone interact. energy: -1.248 local terms energy: -93.587129 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 5.431 (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: 487 Temperature: 0.964286 Total energy: -272.959569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.959569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.590188 (E_RNA) where: Base-Base interactions energy: -198.605 where: short stacking energy: -85.279 Base-Backbone interact. energy: -0.041 local terms energy: -79.943569 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -266.383512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.383512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.721496 (E_RNA) where: Base-Base interactions energy: -186.632 where: short stacking energy: -83.875 Base-Backbone interact. energy: -0.167 local terms energy: -85.923348 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -3.477 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 6.338 (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: 2 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -267.102781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.102781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.097857 (E_RNA) where: Base-Base interactions energy: -178.247 where: short stacking energy: -80.491 Base-Backbone interact. energy: 1.074 local terms energy: -93.924867 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -242.796905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.796905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.202873 (E_RNA) where: Base-Base interactions energy: -165.324 where: short stacking energy: -69.658 Base-Backbone interact. energy: -0.694 local terms energy: -81.184545 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -216.177555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.177555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.742341 (E_RNA) where: Base-Base interactions energy: -144.745 where: short stacking energy: -65.664 Base-Backbone interact. energy: 3.032 local terms energy: -80.029548 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -195.316687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.316687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.498269 (E_RNA) where: Base-Base interactions energy: -133.913 where: short stacking energy: -49.963 Base-Backbone interact. energy: -0.307 local terms energy: -67.278275 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -196.926486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.926486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.817477 (E_RNA) where: Base-Base interactions energy: -123.200 where: short stacking energy: -51.329 Base-Backbone interact. energy: -0.156 local terms energy: -78.461344 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -279.631574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.631574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.953807 (E_RNA) where: Base-Base interactions energy: -199.757 where: short stacking energy: -73.494 Base-Backbone interact. energy: 0.537 local terms energy: -87.733585 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 7.322 (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: 488 Temperature: 0.964286 Total energy: -273.675099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.675099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.806412 (E_RNA) where: Base-Base interactions energy: -183.983 where: short stacking energy: -78.558 Base-Backbone interact. energy: -0.674 local terms energy: -93.149415 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -18.391 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: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -271.761941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.761941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.395181 (E_RNA) where: Base-Base interactions energy: -189.380 where: short stacking energy: -73.429 Base-Backbone interact. energy: -0.821 local terms energy: -86.194562 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -260.282344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.282344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.834822 (E_RNA) where: Base-Base interactions energy: -181.427 where: short stacking energy: -66.847 Base-Backbone interact. energy: -1.453 local terms energy: -81.955242 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 4.552 (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: 1 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -246.809635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.809635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.310202 (E_RNA) where: Base-Base interactions energy: -161.949 where: short stacking energy: -80.049 Base-Backbone interact. energy: -0.394 local terms energy: -88.967318 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 4.501 (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: 3 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -207.104591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.104591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.598586 (E_RNA) where: Base-Base interactions energy: -137.918 where: short stacking energy: -70.448 Base-Backbone interact. energy: -0.327 local terms energy: -75.353503 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -193.401818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.401818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.308640 (E_RNA) where: Base-Base interactions energy: -126.199 where: short stacking energy: -51.950 Base-Backbone interact. energy: 0.040 local terms energy: -73.150288 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -212.551002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.551002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.489148 (E_RNA) where: Base-Base interactions energy: -145.985 where: short stacking energy: -58.044 Base-Backbone interact. energy: 1.459 local terms energy: -75.962864 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 7.938 (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: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -278.572718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.572718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.003029 (E_RNA) where: Base-Base interactions energy: -199.286 where: short stacking energy: -76.024 Base-Backbone interact. energy: 1.367 local terms energy: -88.083635 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 7.430 (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: 5 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -281.364012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.364012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.382767 (E_RNA) where: Base-Base interactions energy: -189.557 where: short stacking energy: -83.926 Base-Backbone interact. energy: -1.324 local terms energy: -93.502012 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 3.019 (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: 2 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -273.793682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.793682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.203757 (E_RNA) where: Base-Base interactions energy: -193.355 where: short stacking energy: -76.877 Base-Backbone interact. energy: -0.816 local terms energy: -84.033137 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -249.702061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.702061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.654304 (E_RNA) where: Base-Base interactions energy: -172.408 where: short stacking energy: -70.752 Base-Backbone interact. energy: 3.147 local terms energy: -84.393748 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 3.952 (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: 8 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -241.122420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.122420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.764220 (E_RNA) where: Base-Base interactions energy: -165.250 where: short stacking energy: -68.186 Base-Backbone interact. energy: -0.601 local terms energy: -80.912415 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 5.642 (S_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: 489 Temperature: 1.221429 Total energy: -223.137765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.137765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.476643 (E_RNA) where: Base-Base interactions energy: -153.211 where: short stacking energy: -67.511 Base-Backbone interact. energy: -0.190 local terms energy: -73.075594 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -203.707202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.707202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.820904 (E_RNA) where: Base-Base interactions energy: -143.680 where: short stacking energy: -63.116 Base-Backbone interact. energy: 3.825 local terms energy: -66.965935 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -15.093 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -217.233287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.233287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.314128 (E_RNA) where: Base-Base interactions energy: -143.522 where: short stacking energy: -67.338 Base-Backbone interact. energy: -0.628 local terms energy: -78.164288 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -17.252 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: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -284.394645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.394645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.089671 (E_RNA) where: Base-Base interactions energy: -195.035 where: short stacking energy: -82.789 Base-Backbone interact. energy: -0.420 local terms energy: -92.634774 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 3.695 (S_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: 490 Temperature: 0.964286 Total energy: -277.210657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.210657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.898596 (E_RNA) where: Base-Base interactions energy: -192.459 where: short stacking energy: -70.534 Base-Backbone interact. energy: -1.001 local terms energy: -89.439161 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 5.688 (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: 2 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -279.950623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.950623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.500566 (E_RNA) where: Base-Base interactions energy: -203.284 where: short stacking energy: -87.286 Base-Backbone interact. energy: -0.783 local terms energy: -80.433735 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 4.550 (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: 1 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -265.173161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.173161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.998893 (E_RNA) where: Base-Base interactions energy: -177.582 where: short stacking energy: -78.497 Base-Backbone interact. energy: -0.503 local terms energy: -90.914421 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 3.826 (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: 8 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -253.235352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.235352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.345681 (E_RNA) where: Base-Base interactions energy: -166.901 where: short stacking energy: -65.541 Base-Backbone interact. energy: -0.351 local terms energy: -93.094308 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -229.052159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.052159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.047308 (E_RNA) where: Base-Base interactions energy: -159.835 where: short stacking energy: -73.108 Base-Backbone interact. energy: -0.953 local terms energy: -71.259126 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 2.995 (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: 6 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -198.322710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.322710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.681419 (E_RNA) where: Base-Base interactions energy: -128.557 where: short stacking energy: -64.527 Base-Backbone interact. energy: -0.368 local terms energy: -74.756768 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -184.124929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.124929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.734500 (E_RNA) where: Base-Base interactions energy: -114.674 where: short stacking energy: -61.753 Base-Backbone interact. energy: -0.379 local terms energy: -73.681308 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 4.610 (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: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -286.730874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.730874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.824102 (E_RNA) where: Base-Base interactions energy: -189.384 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.743 local terms energy: -100.696560 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -278.703016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.703016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.390885 (E_RNA) where: Base-Base interactions energy: -193.234 where: short stacking energy: -80.820 Base-Backbone interact. energy: 0.324 local terms energy: -91.481528 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 5.688 (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: 7 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -273.064567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.064567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.407172 (E_RNA) where: Base-Base interactions energy: -194.458 where: short stacking energy: -73.743 Base-Backbone interact. energy: -1.198 local terms energy: -82.750474 where: bonds (distance) C4'-P energy: -8.799 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 5.343 (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: 8 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -269.388905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.388905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.190413 (E_RNA) where: Base-Base interactions energy: -180.956 where: short stacking energy: -81.750 Base-Backbone interact. energy: -1.435 local terms energy: -91.799452 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -248.487086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.487086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.979659 (E_RNA) where: Base-Base interactions energy: -171.804 where: short stacking energy: -82.496 Base-Backbone interact. energy: -1.144 local terms energy: -79.031336 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 3.493 (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: 6 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -213.836568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.836568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.512951 (E_RNA) where: Base-Base interactions energy: -137.848 where: short stacking energy: -67.658 Base-Backbone interact. energy: -0.403 local terms energy: -79.262127 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -200.259247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.259247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.973548 (E_RNA) where: Base-Base interactions energy: -126.426 where: short stacking energy: -54.751 Base-Backbone interact. energy: 0.254 local terms energy: -77.801006 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -12.457 Dist. restrs. and SS energy: 3.714 (S_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: 491 Temperature: 1.350000 Total energy: -173.562835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.562835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.324302 (E_RNA) where: Base-Base interactions energy: -112.651 where: short stacking energy: -53.946 Base-Backbone interact. energy: 0.511 local terms energy: -67.184228 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 5.761 (S_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: 492 Temperature: 0.900000 Total energy: -273.213955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.213955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.515392 (E_RNA) where: Base-Base interactions energy: -187.905 where: short stacking energy: -84.799 Base-Backbone interact. energy: -0.546 local terms energy: -91.063973 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -278.272289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.272289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.805339 (E_RNA) where: Base-Base interactions energy: -190.532 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.865 local terms energy: -90.408301 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 3.533 (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: 7 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -271.087480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.087480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.441877 (E_RNA) where: Base-Base interactions energy: -186.453 where: short stacking energy: -70.418 Base-Backbone interact. energy: -0.295 local terms energy: -91.693998 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 7.354 (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: 8 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -257.180881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.180881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.821571 (E_RNA) where: Base-Base interactions energy: -171.189 where: short stacking energy: -74.263 Base-Backbone interact. energy: 0.210 local terms energy: -90.842278 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 4.641 (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: 1 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -248.894925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.894925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.783021 (E_RNA) where: Base-Base interactions energy: -167.221 where: short stacking energy: -65.375 Base-Backbone interact. energy: -0.581 local terms energy: -85.980352 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -202.847679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.847679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.822524 (E_RNA) where: Base-Base interactions energy: -134.379 where: short stacking energy: -61.784 Base-Backbone interact. energy: 0.109 local terms energy: -77.552906 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -10.474 Dist. restrs. and SS energy: 8.975 (S_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: 492 Temperature: 1.285714 Total energy: -177.468246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.468246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.598211 (E_RNA) where: Base-Base interactions energy: -122.171 where: short stacking energy: -57.843 Base-Backbone interact. energy: -0.292 local terms energy: -61.135494 where: bonds (distance) C4'-P energy: -8.088 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -187.814246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.814246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.668089 (E_RNA) where: Base-Base interactions energy: -123.565 where: short stacking energy: -50.182 Base-Backbone interact. energy: -0.422 local terms energy: -66.681359 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 2.854 (S_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: 493 Temperature: 0.900000 Total energy: -290.929553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.929553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.657634 (E_RNA) where: Base-Base interactions energy: -204.131 where: short stacking energy: -91.440 Base-Backbone interact. energy: -0.685 local terms energy: -91.841371 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 5.728 (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: 5 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -280.182239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.182239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.029577 (E_RNA) where: Base-Base interactions energy: -189.693 where: short stacking energy: -78.301 Base-Backbone interact. energy: -0.739 local terms energy: -93.598352 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 3.847 (S_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: 493 Temperature: 1.028571 Total energy: -266.904548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.904548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.692115 (E_RNA) where: Base-Base interactions energy: -176.666 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.960 local terms energy: -95.066889 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -259.442883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.442883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.376530 (E_RNA) where: Base-Base interactions energy: -174.200 where: short stacking energy: -73.918 Base-Backbone interact. energy: -0.949 local terms energy: -89.226951 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 4.934 (S_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: 493 Temperature: 1.157143 Total energy: -238.597868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.597868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.001011 (E_RNA) where: Base-Base interactions energy: -161.934 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.613 local terms energy: -80.454355 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -192.985898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.985898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.779034 (E_RNA) where: Base-Base interactions energy: -123.534 where: short stacking energy: -59.443 Base-Backbone interact. energy: -0.946 local terms energy: -73.298638 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -219.676122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.676122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.686761 (E_RNA) where: Base-Base interactions energy: -144.837 where: short stacking energy: -67.726 Base-Backbone interact. energy: -0.204 local terms energy: -77.645758 where: bonds (distance) C4'-P energy: -6.977 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -184.265615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.265615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.342073 (E_RNA) where: Base-Base interactions energy: -129.607 where: short stacking energy: -60.314 Base-Backbone interact. energy: -0.143 local terms energy: -65.592552 where: bonds (distance) C4'-P energy: -2.331 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 11.076 (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: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -291.213551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.213551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.410513 (E_RNA) where: Base-Base interactions energy: -201.135 where: short stacking energy: -87.982 Base-Backbone interact. energy: -1.113 local terms energy: -94.161987 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -278.717947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.717947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.915022 (E_RNA) where: Base-Base interactions energy: -188.160 where: short stacking energy: -77.747 Base-Backbone interact. energy: -0.645 local terms energy: -93.109976 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 3.197 (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: 8 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -274.742681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.742681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.613330 (E_RNA) where: Base-Base interactions energy: -187.262 where: short stacking energy: -86.113 Base-Backbone interact. energy: -1.228 local terms energy: -89.123400 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 2.871 (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: 7 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -251.182100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.182100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.070025 (E_RNA) where: Base-Base interactions energy: -179.768 where: short stacking energy: -70.801 Base-Backbone interact. energy: -0.682 local terms energy: -75.620526 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 4.888 (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: 4 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -189.344481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.344481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.705416 (E_RNA) where: Base-Base interactions energy: -120.543 where: short stacking energy: -58.099 Base-Backbone interact. energy: 1.838 local terms energy: -78.000220 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 7.361 (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: 1 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -241.257776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.257776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.881377 (E_RNA) where: Base-Base interactions energy: -166.842 where: short stacking energy: -74.138 Base-Backbone interact. energy: -0.116 local terms energy: -77.923417 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -212.211649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.211649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.437575 (E_RNA) where: Base-Base interactions energy: -137.725 where: short stacking energy: -58.603 Base-Backbone interact. energy: 0.244 local terms energy: -78.955838 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 4.226 (S_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: 494 Temperature: 1.350000 Total energy: -188.120035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.120035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.100844 (E_RNA) where: Base-Base interactions energy: -125.723 where: short stacking energy: -58.634 Base-Backbone interact. energy: -0.310 local terms energy: -67.068080 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 4.981 (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: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -291.960211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.960211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.044154 (E_RNA) where: Base-Base interactions energy: -197.632 where: short stacking energy: -94.484 Base-Backbone interact. energy: -1.180 local terms energy: -100.231573 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 7.084 (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: 495 Temperature: 0.964286 Total energy: -276.045126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.045126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.812022 (E_RNA) where: Base-Base interactions energy: -183.623 where: short stacking energy: -84.559 Base-Backbone interact. energy: -1.002 local terms energy: -96.186624 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -270.884684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.884684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.596208 (E_RNA) where: Base-Base interactions energy: -186.288 where: short stacking energy: -82.197 Base-Backbone interact. energy: -0.693 local terms energy: -88.615093 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 4.712 (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: 495 Temperature: 1.092857 Total energy: -242.066239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.066239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.368686 (E_RNA) where: Base-Base interactions energy: -162.203 where: short stacking energy: -63.025 Base-Backbone interact. energy: -1.521 local terms energy: -82.645327 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -193.098966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.098966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.740069 (E_RNA) where: Base-Base interactions energy: -123.864 where: short stacking energy: -51.776 Base-Backbone interact. energy: -0.257 local terms energy: -73.619401 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -228.086837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.086837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.554938 (E_RNA) where: Base-Base interactions energy: -159.331 where: short stacking energy: -78.570 Base-Backbone interact. energy: -0.139 local terms energy: -73.084880 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 4.468 (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: 1 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -224.517696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.517696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.162008 (E_RNA) where: Base-Base interactions energy: -139.615 where: short stacking energy: -63.118 Base-Backbone interact. energy: -1.371 local terms energy: -88.176106 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 4.644 (S_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: 495 Temperature: 1.350000 Total energy: -201.826722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.826722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.742104 (E_RNA) where: Base-Base interactions energy: -125.970 where: short stacking energy: -53.783 Base-Backbone interact. energy: -0.458 local terms energy: -79.314219 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 3.915 (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: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -291.955438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.955438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.919824 (E_RNA) where: Base-Base interactions energy: -199.415 where: short stacking energy: -79.501 Base-Backbone interact. energy: -0.923 local terms energy: -97.581815 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -288.359187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.359187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.761733 (E_RNA) where: Base-Base interactions energy: -194.917 where: short stacking energy: -81.269 Base-Backbone interact. energy: -1.066 local terms energy: -95.779279 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -266.128387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.128387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.516433 (E_RNA) where: Base-Base interactions energy: -172.280 where: short stacking energy: -69.896 Base-Backbone interact. energy: -1.336 local terms energy: -96.900336 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 4.388 (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: 7 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -252.496267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.496267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.967791 (E_RNA) where: Base-Base interactions energy: -179.657 where: short stacking energy: -70.201 Base-Backbone interact. energy: -0.689 local terms energy: -74.622682 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -16.998 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: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -199.172635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.172635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.740318 (E_RNA) where: Base-Base interactions energy: -129.635 where: short stacking energy: -62.810 Base-Backbone interact. energy: -0.373 local terms energy: -72.732203 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -235.175260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.175260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.453321 (E_RNA) where: Base-Base interactions energy: -151.550 where: short stacking energy: -65.800 Base-Backbone interact. energy: -0.157 local terms energy: -86.746365 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -237.023999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.023999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.330801 (E_RNA) where: Base-Base interactions energy: -161.249 where: short stacking energy: -66.300 Base-Backbone interact. energy: -0.186 local terms energy: -79.895993 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 4.307 (S_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: 1.350000 Total energy: -172.455731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.455731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.772919 (E_RNA) where: Base-Base interactions energy: -120.806 where: short stacking energy: -56.683 Base-Backbone interact. energy: 6.486 local terms energy: -66.452185 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 8.317 (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: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -291.264777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.264777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.516571 (E_RNA) where: Base-Base interactions energy: -199.002 where: short stacking energy: -95.489 Base-Backbone interact. energy: -1.003 local terms energy: -96.512265 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 5.252 (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: 5 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -273.576556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.576556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.860245 (E_RNA) where: Base-Base interactions energy: -185.148 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.103 local terms energy: -92.608842 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -293.934205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.934205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.372911 (E_RNA) where: Base-Base interactions energy: -196.726 where: short stacking energy: -84.386 Base-Backbone interact. energy: -1.632 local terms energy: -100.014920 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -254.415232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.415232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.360092 (E_RNA) where: Base-Base interactions energy: -175.893 where: short stacking energy: -70.160 Base-Backbone interact. energy: -1.896 local terms energy: -80.571011 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 3.945 (S_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: 497 Temperature: 1.157143 Total energy: -204.131720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.131720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.866789 (E_RNA) where: Base-Base interactions energy: -129.660 where: short stacking energy: -60.551 Base-Backbone interact. energy: 0.890 local terms energy: -78.097102 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -15.077 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: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -250.076874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.076874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.157963 (E_RNA) where: Base-Base interactions energy: -171.864 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.025 local terms energy: -82.268831 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -9.071 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 4.081 (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: 6 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -217.811229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.811229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.106973 (E_RNA) where: Base-Base interactions energy: -145.961 where: short stacking energy: -69.182 Base-Backbone interact. energy: -0.402 local terms energy: -75.744228 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -21.771 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: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -186.234305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.234305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.435587 (E_RNA) where: Base-Base interactions energy: -138.406 where: short stacking energy: -62.178 Base-Backbone interact. energy: -0.765 local terms energy: -54.265121 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -13.218 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -262.018322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.018322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.996599 (E_RNA) where: Base-Base interactions energy: -177.516 where: short stacking energy: -74.603 Base-Backbone interact. energy: -1.013 local terms energy: -88.467274 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -283.407848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.407848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.752858 (E_RNA) where: Base-Base interactions energy: -187.997 where: short stacking energy: -83.897 Base-Backbone interact. energy: -0.656 local terms energy: -100.099890 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -263.538807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.538807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.714033 (E_RNA) where: Base-Base interactions energy: -175.821 where: short stacking energy: -67.572 Base-Backbone interact. energy: -0.793 local terms energy: -92.100183 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -256.702136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.702136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.213383 (E_RNA) where: Base-Base interactions energy: -176.152 where: short stacking energy: -79.676 Base-Backbone interact. energy: -0.768 local terms energy: -84.293412 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -221.996882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.996882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.058047 (E_RNA) where: Base-Base interactions energy: -157.212 where: short stacking energy: -67.327 Base-Backbone interact. energy: -0.043 local terms energy: -70.802971 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -201.432386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.432386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.091828 (E_RNA) where: Base-Base interactions energy: -134.841 where: short stacking energy: -62.835 Base-Backbone interact. energy: -0.033 local terms energy: -72.217812 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -214.147393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.147393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.196969 (E_RNA) where: Base-Base interactions energy: -145.915 where: short stacking energy: -55.751 Base-Backbone interact. energy: -0.629 local terms energy: -74.652930 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -154.417333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.417333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.826456 (E_RNA) where: Base-Base interactions energy: -103.448 where: short stacking energy: -40.686 Base-Backbone interact. energy: 0.253 local terms energy: -58.631351 where: bonds (distance) C4'-P energy: -7.914 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 7.409 (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: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -283.383915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.383915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.438162 (E_RNA) where: Base-Base interactions energy: -200.881 where: short stacking energy: -85.657 Base-Backbone interact. energy: -0.728 local terms energy: -85.829269 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -246.602397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.602397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.178658 (E_RNA) where: Base-Base interactions energy: -172.044 where: short stacking energy: -69.938 Base-Backbone interact. energy: 0.524 local terms energy: -79.658773 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -285.541187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.541187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.055547 (E_RNA) where: Base-Base interactions energy: -194.713 where: short stacking energy: -92.880 Base-Backbone interact. energy: -1.545 local terms energy: -95.798096 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -249.995497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.995497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.244691 (E_RNA) where: Base-Base interactions energy: -172.459 where: short stacking energy: -73.732 Base-Backbone interact. energy: -0.500 local terms energy: -80.285684 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -235.894136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.894136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.828492 (E_RNA) where: Base-Base interactions energy: -160.189 where: short stacking energy: -68.867 Base-Backbone interact. energy: -0.271 local terms energy: -81.367703 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 5.934 (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: 6 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -230.976316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.976316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.741065 (E_RNA) where: Base-Base interactions energy: -157.069 where: short stacking energy: -67.830 Base-Backbone interact. energy: -0.775 local terms energy: -77.896584 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -19.916 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: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -191.065903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.065903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.245328 (E_RNA) where: Base-Base interactions energy: -124.124 where: short stacking energy: -51.979 Base-Backbone interact. energy: 0.516 local terms energy: -71.637034 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -10.798 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -173.113188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.113188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.918397 (E_RNA) where: Base-Base interactions energy: -120.660 where: short stacking energy: -51.008 Base-Backbone interact. energy: 0.468 local terms energy: -59.725515 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -267.846471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.846471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.765580 (E_RNA) where: Base-Base interactions energy: -187.105 where: short stacking energy: -82.990 Base-Backbone interact. energy: -1.503 local terms energy: -86.157765 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 6.919 (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: 500 Temperature: 0.964286 Total energy: -248.273676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.273676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.286699 (E_RNA) where: Base-Base interactions energy: -169.464 where: short stacking energy: -79.720 Base-Backbone interact. energy: -0.631 local terms energy: -83.192219 where: bonds (distance) C4'-P energy: -9.118 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -262.765474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.765474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.406530 (E_RNA) where: Base-Base interactions energy: -181.644 where: short stacking energy: -76.594 Base-Backbone interact. energy: 0.874 local terms energy: -86.636591 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 4.641 (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: 2 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -273.762438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.762438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.016936 (E_RNA) where: Base-Base interactions energy: -187.830 where: short stacking energy: -84.408 Base-Backbone interact. energy: -0.977 local terms energy: -91.210231 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -263.754435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.754435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.770100 (E_RNA) where: Base-Base interactions energy: -185.863 where: short stacking energy: -80.745 Base-Backbone interact. energy: 0.641 local terms energy: -82.548199 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -233.922821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.922821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.341459 (E_RNA) where: Base-Base interactions energy: -157.447 where: short stacking energy: -69.763 Base-Backbone interact. energy: -1.357 local terms energy: -79.537406 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 4.419 (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: 3 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -177.990256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.990256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.381958 (E_RNA) where: Base-Base interactions energy: -107.444 where: short stacking energy: -44.114 Base-Backbone interact. energy: -0.103 local terms energy: -74.834994 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -152.077149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.077149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.487761 (E_RNA) where: Base-Base interactions energy: -99.692 where: short stacking energy: -46.009 Base-Backbone interact. energy: -1.073 local terms energy: -58.722925 where: bonds (distance) C4'-P energy: -5.843 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -267.981294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.981294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.962911 (E_RNA) where: Base-Base interactions energy: -184.485 where: short stacking energy: -78.376 Base-Backbone interact. energy: -1.522 local terms energy: -85.955350 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -11.392 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 3.982 (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: 8 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -283.927713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.927713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.540360 (E_RNA) where: Base-Base interactions energy: -188.915 where: short stacking energy: -83.938 Base-Backbone interact. energy: -0.352 local terms energy: -98.274265 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 3.613 (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: 501 Temperature: 1.028571 Total energy: -247.261307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.261307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.779200 (E_RNA) where: Base-Base interactions energy: -169.677 where: short stacking energy: -73.641 Base-Backbone interact. energy: -0.110 local terms energy: -82.991599 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 5.518 (S_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: 501 Temperature: 1.092857 Total energy: -269.440874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.440874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.349201 (E_RNA) where: Base-Base interactions energy: -181.812 where: short stacking energy: -77.809 Base-Backbone interact. energy: -0.832 local terms energy: -92.705452 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 5.908 (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: 1 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -233.024117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.024117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.720880 (E_RNA) where: Base-Base interactions energy: -158.039 where: short stacking energy: -75.958 Base-Backbone interact. energy: -0.034 local terms energy: -79.648217 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -234.380706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.380706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.884135 (E_RNA) where: Base-Base interactions energy: -150.500 where: short stacking energy: -67.285 Base-Backbone interact. energy: -0.053 local terms energy: -89.330421 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -204.772233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.772233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.926882 (E_RNA) where: Base-Base interactions energy: -136.398 where: short stacking energy: -57.917 Base-Backbone interact. energy: -0.165 local terms energy: -73.364377 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 5.155 (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: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -141.410229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.410229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.084496 (E_RNA) where: Base-Base interactions energy: -88.435 where: short stacking energy: -32.780 Base-Backbone interact. energy: -1.063 local terms energy: -59.586836 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: 1.114 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1993355 moves confirmed later: 2216975 all moves confirmed: 4210330 percent of confirmed moves: 5.262912 current total energy: -280.635271 recalc. total energy: -280.635271 replica 5 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1668116 moves confirmed later: 1828614 all moves confirmed: 3496730 percent of confirmed moves: 4.370913 current total energy: -246.034567 recalc. total energy: -246.034567 replica 2 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1516892 moves confirmed later: 1641722 all moves confirmed: 3158614 percent of confirmed moves: 3.948268 current total energy: -232.040706 recalc. total energy: -232.040706 replica 7 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1703355 moves confirmed later: 1869717 all moves confirmed: 3573072 percent of confirmed moves: 4.466340 current total energy: -225.767459 recalc. total energy: -225.767459 replica 6 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1638734 moves confirmed later: 1805587 all moves confirmed: 3444321 percent of confirmed moves: 4.305401 current total energy: -202.309375 recalc. total energy: -202.309375 replica 1 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1994906 moves confirmed later: 2240551 all moves confirmed: 4235457 percent of confirmed moves: 5.294321 current total energy: -211.571821 recalc. total energy: -211.571821 replica 3 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 1920920 moves confirmed later: 2132222 all moves confirmed: 4053142 percent of confirmed moves: 5.066427 current total energy: -136.370196 recalc. total energy: -136.370196 replica 4 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 1627403 moves confirmed later: 1786769 all moves confirmed: 3414172 percent of confirmed moves: 4.267715 current total energy: -95.723586 recalc. total energy: -95.723586 out arg RESULTS//1/Viral_RNA_Psedoknot-72c17eab_01 Time of doing 800000 iterations: 434.470 seconds