SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.061 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.222 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.383 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.544 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.706 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.867 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 2.028 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 2.189 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-9a776dd1/inputs/seq.fa: 1 curr_seq: _GGCGCAAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGCAAGCC 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 2.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.554 (S_DIST_RNA) chem. 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: 1.061111 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.554 (S_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: 1.222222 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.554 (S_DIST_RNA) chem. 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: 1.383333 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.544444 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.554 (S_DIST_RNA) chem. 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: 1.705556 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.554 (S_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: 1.866667 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 2.027778 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 2.188889 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 2.350000 Total energy: -3.362537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3.362537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.916887 (E_RNA) where: Base-Base interactions energy: 0.000 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -83.152678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.152678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.752381 (E_RNA) where: Base-Base interactions energy: -54.811 where: short stacking energy: -29.286 Base-Backbone interact. energy: -0.080 local terms energy: -31.860823 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -2.617 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 1.061111 Total energy: -83.590774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.590774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.939187 (E_RNA) where: Base-Base interactions energy: -56.255 where: short stacking energy: -26.757 Base-Backbone interact. energy: -0.097 local terms energy: -27.587179 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -6.526 flat angles P-C4'-P energy: -2.106 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.222222 Total energy: -89.681335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.681335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.261978 (E_RNA) where: Base-Base interactions energy: -66.172 where: short stacking energy: -27.557 Base-Backbone interact. energy: -0.732 local terms energy: -23.358177 where: bonds (distance) C4'-P energy: -4.612 bonds (distance) P-C4' energy: -3.514 flat angles C4'-P-C4' energy: -5.283 flat angles P-C4'-P energy: -2.187 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.383333 Total energy: -78.137607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.137607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.594429 (E_RNA) where: Base-Base interactions energy: -46.178 where: short stacking energy: -26.451 Base-Backbone interact. energy: -0.003 local terms energy: -32.413915 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -4.361 flat angles C4'-P-C4' energy: -7.018 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.544444 Total energy: -54.827313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.827313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.038641 (E_RNA) where: Base-Base interactions energy: -33.835 where: short stacking energy: -11.892 Base-Backbone interact. energy: -0.007 local terms energy: -21.196379 where: bonds (distance) C4'-P energy: -5.182 bonds (distance) P-C4' energy: -7.376 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -0.667 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.705556 Total energy: -41.210382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.210382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.868713 (E_RNA) where: Base-Base interactions energy: -24.676 where: short stacking energy: -12.870 Base-Backbone interact. energy: -0.386 local terms energy: -18.806636 where: bonds (distance) C4'-P energy: -3.974 bonds (distance) P-C4' energy: -5.983 flat angles C4'-P-C4' energy: -6.225 flat angles P-C4'-P energy: -2.366 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 2.658 (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: 7 ===================================== Write number: 2 Temperature: 1.866667 Total energy: -31.951083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.951083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.892937 (E_RNA) where: Base-Base interactions energy: -15.671 where: short stacking energy: -8.923 Base-Backbone interact. energy: -0.135 local terms energy: -20.086967 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -4.549 flat angles P-C4'-P energy: 1.293 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 3.942 (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: 8 ===================================== Write number: 2 Temperature: 2.027778 Total energy: -32.892894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.892894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.790307 (E_RNA) where: Base-Base interactions energy: -21.750 where: short stacking energy: -12.293 Base-Backbone interact. energy: -0.129 local terms energy: -16.912191 where: bonds (distance) C4'-P energy: -2.831 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -4.573 flat angles P-C4'-P energy: -1.323 tors. eta vs tors. theta energy: 0.685 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 2.188889 Total energy: -25.458346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.458346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.519915 (E_RNA) where: Base-Base interactions energy: -14.526 where: short stacking energy: -2.075 Base-Backbone interact. energy: 1.381 local terms energy: -16.374597 where: bonds (distance) C4'-P energy: 0.920 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -5.329 flat angles P-C4'-P energy: -4.748 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 2.350000 Total energy: -19.823393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.823393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.679893 (E_RNA) where: Base-Base interactions energy: -14.142 where: short stacking energy: -9.003 Base-Backbone interact. energy: -0.093 local terms energy: -10.444191 where: bonds (distance) C4'-P energy: -4.782 bonds (distance) P-C4' energy: -2.366 flat angles C4'-P-C4' energy: -0.125 flat angles P-C4'-P energy: -1.737 tors. eta vs tors. theta energy: -1.434 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. 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: -83.267712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.267712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.408435 (E_RNA) where: Base-Base interactions energy: -55.745 where: short stacking energy: -30.277 Base-Backbone interact. energy: -0.074 local terms energy: -29.590078 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -5.564 flat angles C4'-P-C4' energy: -5.940 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 1.061111 Total energy: -112.121087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.121087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.121087 (E_RNA) where: Base-Base interactions energy: -77.970 where: short stacking energy: -32.139 Base-Backbone interact. energy: -0.005 local terms energy: -34.145498 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -6.278 flat angles P-C4'-P energy: -3.953 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.222222 Total energy: -117.300896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.300896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.317886 (E_RNA) where: Base-Base interactions energy: -85.419 where: short stacking energy: -33.623 Base-Backbone interact. energy: -0.704 local terms energy: -31.195465 where: bonds (distance) C4'-P energy: -8.064 bonds (distance) P-C4' energy: -4.465 flat angles C4'-P-C4' energy: -5.070 flat angles P-C4'-P energy: -4.050 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.383333 Total energy: -101.173776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.173776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.185702 (E_RNA) where: Base-Base interactions energy: -65.716 where: short stacking energy: -23.662 Base-Backbone interact. energy: -1.318 local terms energy: -34.152538 where: bonds (distance) C4'-P energy: -7.832 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -2.889 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.544444 Total energy: -94.220676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.220676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.275300 (E_RNA) where: Base-Base interactions energy: -66.438 where: short stacking energy: -24.730 Base-Backbone interact. energy: -0.000 local terms energy: -27.837432 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -6.708 flat angles P-C4'-P energy: -1.903 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.705556 Total energy: -37.760460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.760460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.728755 (E_RNA) where: Base-Base interactions energy: -19.402 where: short stacking energy: -10.481 Base-Backbone interact. energy: -0.284 local terms energy: -25.043292 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -3.842 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.866667 Total energy: -34.423042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.423042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.492109 (E_RNA) where: Base-Base interactions energy: -18.611 where: short stacking energy: -5.961 Base-Backbone interact. energy: -0.293 local terms energy: -17.587314 where: bonds (distance) C4'-P energy: -5.216 bonds (distance) P-C4' energy: -6.603 flat angles C4'-P-C4' energy: -6.352 flat angles P-C4'-P energy: -3.009 tors. eta vs tors. theta energy: 3.592 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 2.027778 Total energy: -33.666188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.666188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.877362 (E_RNA) where: Base-Base interactions energy: -14.310 where: short stacking energy: -9.147 Base-Backbone interact. energy: -1.065 local terms energy: -20.502564 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -5.716 flat angles P-C4'-P energy: -2.475 tors. eta vs tors. theta energy: 2.718 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 2.188889 Total energy: -24.952009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.952009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.521230 (E_RNA) where: Base-Base interactions energy: -15.626 where: short stacking energy: -9.428 Base-Backbone interact. energy: -0.956 local terms energy: -14.939284 where: bonds (distance) C4'-P energy: -4.198 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -4.942 flat angles P-C4'-P energy: 3.640 tors. eta vs tors. theta energy: -1.398 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 2.350000 Total energy: -24.668566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.668566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.687090 (E_RNA) where: Base-Base interactions energy: -14.759 where: short stacking energy: -7.614 Base-Backbone interact. energy: -0.109 local terms energy: -15.818767 where: bonds (distance) C4'-P energy: -5.163 bonds (distance) P-C4' energy: -4.597 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -2.457 tors. eta vs tors. theta energy: 3.609 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -122.574585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.574585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.574585 (E_RNA) where: Base-Base interactions energy: -84.357 where: short stacking energy: -34.564 Base-Backbone interact. energy: -1.147 local terms energy: -37.071293 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -6.461 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 1.061111 Total energy: -84.630555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.630555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.627164 (E_RNA) where: Base-Base interactions energy: -55.776 where: short stacking energy: -35.047 Base-Backbone interact. energy: 0.055 local terms energy: -32.906012 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.800 flat angles P-C4'-P energy: -2.069 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.222222 Total energy: -114.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.949559 (E_RNA) where: Base-Base interactions energy: -78.401 where: short stacking energy: -33.366 Base-Backbone interact. energy: -0.013 local terms energy: -36.536427 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.383333 Total energy: -104.904306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.904306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.980099 (E_RNA) where: Base-Base interactions energy: -75.265 where: short stacking energy: -33.464 Base-Backbone interact. energy: -0.047 local terms energy: -29.668491 where: bonds (distance) C4'-P energy: -5.237 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.749 flat angles P-C4'-P energy: -2.794 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.544444 Total energy: -66.077579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.077579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.131659 (E_RNA) where: Base-Base interactions energy: -43.381 where: short stacking energy: -30.068 Base-Backbone interact. energy: -0.005 local terms energy: -24.745163 where: bonds (distance) C4'-P energy: -4.844 bonds (distance) P-C4' energy: -3.564 flat angles C4'-P-C4' energy: -4.544 flat angles P-C4'-P energy: -4.210 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.705556 Total energy: -53.330165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.330165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.181773 (E_RNA) where: Base-Base interactions energy: -37.064 where: short stacking energy: -14.780 Base-Backbone interact. energy: -0.610 local terms energy: -18.508039 where: bonds (distance) C4'-P energy: -3.041 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: 2.281 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 2.852 (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: 9 ===================================== Write number: 4 Temperature: 1.866667 Total energy: -36.940928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.940928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.355001 (E_RNA) where: Base-Base interactions energy: -23.525 where: short stacking energy: -7.239 Base-Backbone interact. energy: 0.212 local terms energy: -17.042290 where: bonds (distance) C4'-P energy: -4.657 bonds (distance) P-C4' energy: -3.864 flat angles C4'-P-C4' energy: -3.993 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: 2.312 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 2.027778 Total energy: -34.858495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.858495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.678555 (E_RNA) where: Base-Base interactions energy: -23.868 where: short stacking energy: -13.683 Base-Backbone interact. energy: -0.483 local terms energy: -13.327193 where: bonds (distance) C4'-P energy: -3.647 bonds (distance) P-C4' energy: -2.523 flat angles C4'-P-C4' energy: -5.955 flat angles P-C4'-P energy: 2.054 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 2.188889 Total energy: -33.013092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.013092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.641145 (E_RNA) where: Base-Base interactions energy: -21.307 where: short stacking energy: -13.371 Base-Backbone interact. energy: -0.000 local terms energy: -15.334003 where: bonds (distance) C4'-P energy: -4.186 bonds (distance) P-C4' energy: -2.968 flat angles C4'-P-C4' energy: -1.849 flat angles P-C4'-P energy: -2.829 tors. eta vs tors. theta energy: -3.502 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 2.350000 Total energy: -25.085726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.085726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.346620 (E_RNA) where: Base-Base interactions energy: -8.825 where: short stacking energy: -5.540 Base-Backbone interact. energy: -0.038 local terms energy: -20.482908 where: bonds (distance) C4'-P energy: -4.383 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -4.388 flat angles P-C4'-P energy: -2.878 tors. eta vs tors. theta energy: 0.494 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -123.105803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.105803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.105803 (E_RNA) where: Base-Base interactions energy: -84.099 where: short stacking energy: -33.349 Base-Backbone interact. energy: -1.020 local terms energy: -37.986312 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -3.822 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 1.061111 Total energy: -115.549617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.549617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.549617 (E_RNA) where: Base-Base interactions energy: -81.652 where: short stacking energy: -31.677 Base-Backbone interact. energy: -0.360 local terms energy: -33.537644 where: bonds (distance) C4'-P energy: -3.833 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.222222 Total energy: -106.719392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.719392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.737491 (E_RNA) where: Base-Base interactions energy: -81.379 where: short stacking energy: -33.321 Base-Backbone interact. energy: -0.001 local terms energy: -25.357965 where: bonds (distance) C4'-P energy: -5.530 bonds (distance) P-C4' energy: -0.587 flat angles C4'-P-C4' energy: -4.685 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.383333 Total energy: -98.252208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.252208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.264475 (E_RNA) where: Base-Base interactions energy: -73.199 where: short stacking energy: -29.281 Base-Backbone interact. energy: -0.294 local terms energy: -24.771785 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -4.542 flat angles P-C4'-P energy: 0.421 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.544444 Total energy: -55.384869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.384869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.860219 (E_RNA) where: Base-Base interactions energy: -37.010 where: short stacking energy: -21.921 Base-Backbone interact. energy: -0.080 local terms energy: -22.770060 where: bonds (distance) C4'-P energy: -5.642 bonds (distance) P-C4' energy: -3.609 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -1.311 tors. eta vs tors. theta energy: -4.515 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: 9 ===================================== Write number: 5 Temperature: 1.705556 Total energy: -45.104507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.104507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.216989 (E_RNA) where: Base-Base interactions energy: -39.281 where: short stacking energy: -16.462 Base-Backbone interact. energy: -0.059 local terms energy: -6.876768 where: bonds (distance) C4'-P energy: 0.846 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -2.940 flat angles P-C4'-P energy: 0.857 tors. eta vs tors. theta energy: 1.429 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.866667 Total energy: -28.251841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.251841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.056049 (E_RNA) where: Base-Base interactions energy: -17.044 where: short stacking energy: -9.980 Base-Backbone interact. energy: -0.042 local terms energy: -17.969789 where: bonds (distance) C4'-P energy: -5.171 bonds (distance) P-C4' energy: -2.913 flat angles C4'-P-C4' energy: -7.306 flat angles P-C4'-P energy: -3.342 tors. eta vs tors. theta energy: 0.763 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: 8, replica: 6 ===================================== Write number: 5 Temperature: 2.027778 Total energy: -57.653999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.653999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.809326 (E_RNA) where: Base-Base interactions energy: -38.969 where: short stacking energy: -15.156 Base-Backbone interact. energy: 1.033 local terms energy: -19.873604 where: bonds (distance) C4'-P energy: -5.249 bonds (distance) P-C4' energy: -5.269 flat angles C4'-P-C4' energy: -2.053 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -1.997 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 2.188889 Total energy: -34.415698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.415698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.306950 (E_RNA) where: Base-Base interactions energy: -21.424 where: short stacking energy: -6.585 Base-Backbone interact. energy: -0.762 local terms energy: -15.120537 where: bonds (distance) C4'-P energy: -4.296 bonds (distance) P-C4' energy: -6.963 flat angles C4'-P-C4' energy: -6.878 flat angles P-C4'-P energy: -0.693 tors. eta vs tors. theta energy: 3.709 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 2.350000 Total energy: -25.876852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.876852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.777755 (E_RNA) where: Base-Base interactions energy: -13.372 where: short stacking energy: -8.417 Base-Backbone interact. energy: -0.156 local terms energy: -24.249721 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -4.819 flat angles C4'-P-C4' energy: -4.588 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -121.622457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.622457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.645510 (E_RNA) where: Base-Base interactions energy: -86.137 where: short stacking energy: -38.198 Base-Backbone interact. energy: -0.007 local terms energy: -35.501816 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -3.510 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 1.061111 Total energy: -121.446698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.446698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.446698 (E_RNA) where: Base-Base interactions energy: -83.078 where: short stacking energy: -33.699 Base-Backbone interact. energy: -1.385 local terms energy: -36.983837 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.222222 Total energy: -112.754792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.754792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.798124 (E_RNA) where: Base-Base interactions energy: -76.197 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.768 local terms energy: -35.833546 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.383333 Total energy: -106.423457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.423457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.434674 (E_RNA) where: Base-Base interactions energy: -77.497 where: short stacking energy: -29.948 Base-Backbone interact. energy: -0.263 local terms energy: -28.674314 where: bonds (distance) C4'-P energy: -6.010 bonds (distance) P-C4' energy: -5.020 flat angles C4'-P-C4' energy: -4.918 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.544444 Total energy: -102.567960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.567960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.615315 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -29.421 Base-Backbone interact. energy: -0.572 local terms energy: -34.636007 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -3.841 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.705556 Total energy: -90.900113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.900113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.195463 (E_RNA) where: Base-Base interactions energy: -63.977 where: short stacking energy: -28.836 Base-Backbone interact. energy: -0.287 local terms energy: -26.931637 where: bonds (distance) C4'-P energy: -3.626 bonds (distance) P-C4' energy: -6.177 flat angles C4'-P-C4' energy: -6.223 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.866667 Total energy: -33.865862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.865862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.600768 (E_RNA) where: Base-Base interactions energy: -15.793 where: short stacking energy: -12.114 Base-Backbone interact. energy: -0.018 local terms energy: -20.789752 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -4.089 flat angles P-C4'-P energy: 0.259 tors. eta vs tors. theta energy: -1.603 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 2.027778 Total energy: -41.666948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.666948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.673754 (E_RNA) where: Base-Base interactions energy: -26.481 where: short stacking energy: -15.342 Base-Backbone interact. energy: -0.001 local terms energy: -16.192258 where: bonds (distance) C4'-P energy: -5.083 bonds (distance) P-C4' energy: -1.688 flat angles C4'-P-C4' energy: -3.448 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 2.188889 Total energy: -25.488711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.488711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.094381 (E_RNA) where: Base-Base interactions energy: -15.593 where: short stacking energy: -9.286 Base-Backbone interact. energy: 1.332 local terms energy: -12.833140 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -5.970 flat angles C4'-P-C4' energy: -2.713 flat angles P-C4'-P energy: -0.031 tors. eta vs tors. theta energy: 1.151 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 2.350000 Total energy: -22.738191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.738191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.402196 (E_RNA) where: Base-Base interactions energy: -14.315 where: short stacking energy: -4.799 Base-Backbone interact. energy: -0.391 local terms energy: -9.697048 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -3.508 flat angles C4'-P-C4' energy: 1.666 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: 6.032 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -121.779316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.779316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.791371 (E_RNA) where: Base-Base interactions energy: -87.634 where: short stacking energy: -35.717 Base-Backbone interact. energy: -0.004 local terms energy: -34.153486 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 1.061111 Total energy: -116.911932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.911932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.911932 (E_RNA) where: Base-Base interactions energy: -82.849 where: short stacking energy: -33.306 Base-Backbone interact. energy: -0.587 local terms energy: -33.475820 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.260 flat angles C4'-P-C4' energy: -4.265 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.222222 Total energy: -109.539919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.539919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.539919 (E_RNA) where: Base-Base interactions energy: -74.614 where: short stacking energy: -29.018 Base-Backbone interact. energy: -1.249 local terms energy: -33.677052 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -5.979 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.383333 Total energy: -98.155959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.155959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.201011 (E_RNA) where: Base-Base interactions energy: -65.524 where: short stacking energy: -23.313 Base-Backbone interact. energy: -0.098 local terms energy: -32.578953 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -7.266 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.544444 Total energy: -99.560602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.560602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.846570 (E_RNA) where: Base-Base interactions energy: -69.575 where: short stacking energy: -33.229 Base-Backbone interact. energy: -0.620 local terms energy: -29.652003 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -3.076 flat angles C4'-P-C4' energy: -6.402 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.705556 Total energy: -43.670298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.670298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.950901 (E_RNA) where: Base-Base interactions energy: -31.933 where: short stacking energy: -10.229 Base-Backbone interact. energy: -0.137 local terms energy: -12.880680 where: bonds (distance) C4'-P energy: -2.934 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -3.424 flat angles P-C4'-P energy: 0.650 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.866667 Total energy: -39.386922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.386922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.810134 (E_RNA) where: Base-Base interactions energy: -22.825 where: short stacking energy: -8.438 Base-Backbone interact. energy: -0.120 local terms energy: -21.864887 where: bonds (distance) C4'-P energy: -3.001 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -4.997 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -0.263 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: 8, replica: 5 ===================================== Write number: 7 Temperature: 2.027778 Total energy: -31.354854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.354854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.892120 (E_RNA) where: Base-Base interactions energy: -18.697 where: short stacking energy: -6.155 Base-Backbone interact. energy: -0.334 local terms energy: -14.861415 where: bonds (distance) C4'-P energy: -5.924 bonds (distance) P-C4' energy: -3.804 flat angles C4'-P-C4' energy: -7.183 flat angles P-C4'-P energy: 0.143 tors. eta vs tors. theta energy: 1.907 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 2.188889 Total energy: -31.216687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.216687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.602230 (E_RNA) where: Base-Base interactions energy: -23.105 where: short stacking energy: -11.967 Base-Backbone interact. energy: 1.148 local terms energy: -11.644921 where: bonds (distance) C4'-P energy: -5.174 bonds (distance) P-C4' energy: -1.346 flat angles C4'-P-C4' energy: -2.455 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: 1.584 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 2.350000 Total energy: -18.969191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.969191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.098396 (E_RNA) where: Base-Base interactions energy: -8.067 where: short stacking energy: -3.470 Base-Backbone interact. energy: -0.142 local terms energy: -18.889113 where: bonds (distance) C4'-P energy: -3.799 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -3.564 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: 1.838 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -121.339133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.339133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.339133 (E_RNA) where: Base-Base interactions energy: -83.727 where: short stacking energy: -33.945 Base-Backbone interact. energy: -0.003 local terms energy: -37.608241 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 1.061111 Total energy: -113.221346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.221346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.309797 (E_RNA) where: Base-Base interactions energy: -75.853 where: short stacking energy: -33.536 Base-Backbone interact. energy: -0.157 local terms energy: -37.299471 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -6.844 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.222222 Total energy: -109.962087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.962087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.077138 (E_RNA) where: Base-Base interactions energy: -77.515 where: short stacking energy: -34.263 Base-Backbone interact. energy: -0.378 local terms energy: -32.183423 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -6.992 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -3.308 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.383333 Total energy: -100.664435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.664435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.732153 (E_RNA) where: Base-Base interactions energy: -68.629 where: short stacking energy: -28.404 Base-Backbone interact. energy: -0.002 local terms energy: -32.100458 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.315 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.544444 Total energy: -47.261737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.261737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.577788 (E_RNA) where: Base-Base interactions energy: -27.159 where: short stacking energy: -10.025 Base-Backbone interact. energy: -0.000 local terms energy: -22.417948 where: bonds (distance) C4'-P energy: -5.319 bonds (distance) P-C4' energy: -4.698 flat angles C4'-P-C4' energy: -5.778 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.705556 Total energy: -49.079460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.079460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.574574 (E_RNA) where: Base-Base interactions energy: -33.897 where: short stacking energy: -16.065 Base-Backbone interact. energy: -0.008 local terms energy: -17.669522 where: bonds (distance) C4'-P energy: -4.205 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -2.524 flat angles P-C4'-P energy: -0.759 tors. eta vs tors. theta energy: -2.877 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: 5 ===================================== Write number: 8 Temperature: 1.866667 Total energy: -40.818778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.818778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.800400 (E_RNA) where: Base-Base interactions energy: -25.779 where: short stacking energy: -18.274 Base-Backbone interact. energy: -0.006 local terms energy: -17.015808 where: bonds (distance) C4'-P energy: -4.997 bonds (distance) P-C4' energy: -3.983 flat angles C4'-P-C4' energy: -3.175 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 2.027778 Total energy: -27.482000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.482000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.713759 (E_RNA) where: Base-Base interactions energy: -23.600 where: short stacking energy: -8.471 Base-Backbone interact. energy: 0.010 local terms energy: -9.124193 where: bonds (distance) C4'-P energy: -3.476 bonds (distance) P-C4' energy: 0.242 flat angles C4'-P-C4' energy: -2.112 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: 0.019 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: 9, replica: 8 ===================================== Write number: 8 Temperature: 2.188889 Total energy: -24.191748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.191748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.646373 (E_RNA) where: Base-Base interactions energy: -19.273 where: short stacking energy: -8.428 Base-Backbone interact. energy: -0.021 local terms energy: -8.352931 where: bonds (distance) C4'-P energy: -2.413 bonds (distance) P-C4' energy: -4.231 flat angles C4'-P-C4' energy: -3.825 flat angles P-C4'-P energy: -0.472 tors. eta vs tors. theta energy: 2.588 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 2.350000 Total energy: -21.133603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.133603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.934342 (E_RNA) where: Base-Base interactions energy: -19.519 where: short stacking energy: -7.320 Base-Backbone interact. energy: -0.030 local terms energy: -8.384727 where: bonds (distance) C4'-P energy: -0.691 bonds (distance) P-C4' energy: -5.988 flat angles C4'-P-C4' energy: -4.863 flat angles P-C4'-P energy: -0.550 tors. eta vs tors. theta energy: 3.707 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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -120.215389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.215389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.215389 (E_RNA) where: Base-Base interactions energy: -83.937 where: short stacking energy: -36.320 Base-Backbone interact. energy: -0.008 local terms energy: -36.270577 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -3.599 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 1.061111 Total energy: -116.294238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.294238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.370926 (E_RNA) where: Base-Base interactions energy: -81.229 where: short stacking energy: -32.591 Base-Backbone interact. energy: -1.068 local terms energy: -34.073268 where: bonds (distance) C4'-P energy: -5.907 bonds (distance) P-C4' energy: -7.235 flat angles C4'-P-C4' energy: -6.608 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.222222 Total energy: -109.706718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.706718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.812698 (E_RNA) where: Base-Base interactions energy: -81.179 where: short stacking energy: -32.134 Base-Backbone interact. energy: -0.814 local terms energy: -27.819015 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -6.318 flat angles C4'-P-C4' energy: -3.952 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.383333 Total energy: -108.605869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.605869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.636041 (E_RNA) where: Base-Base interactions energy: -73.584 where: short stacking energy: -29.784 Base-Backbone interact. energy: -1.374 local terms energy: -33.678384 where: bonds (distance) C4'-P energy: -7.097 bonds (distance) P-C4' energy: -7.245 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.544444 Total energy: -51.971784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.971784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.259546 (E_RNA) where: Base-Base interactions energy: -38.218 where: short stacking energy: -13.656 Base-Backbone interact. energy: 0.857 local terms energy: -18.899221 where: bonds (distance) C4'-P energy: -4.575 bonds (distance) P-C4' energy: -5.939 flat angles C4'-P-C4' energy: -3.379 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.705556 Total energy: -53.645173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.645173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.540388 (E_RNA) where: Base-Base interactions energy: -36.452 where: short stacking energy: -18.240 Base-Backbone interact. energy: -0.092 local terms energy: -19.996420 where: bonds (distance) C4'-P energy: -5.774 bonds (distance) P-C4' energy: -4.721 flat angles C4'-P-C4' energy: -5.321 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: 2.895 (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: 4 ===================================== Write number: 9 Temperature: 1.866667 Total energy: -45.189277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.189277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.882046 (E_RNA) where: Base-Base interactions energy: -28.059 where: short stacking energy: -19.482 Base-Backbone interact. energy: -0.034 local terms energy: -22.788883 where: bonds (distance) C4'-P energy: -5.105 bonds (distance) P-C4' energy: -2.476 flat angles C4'-P-C4' energy: -5.187 flat angles P-C4'-P energy: -2.888 tors. eta vs tors. theta energy: -7.134 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 2.027778 Total energy: -31.085603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.085603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.889412 (E_RNA) where: Base-Base interactions energy: -12.976 where: short stacking energy: -4.118 Base-Backbone interact. energy: -0.103 local terms energy: -21.811179 where: bonds (distance) C4'-P energy: -5.535 bonds (distance) P-C4' energy: -4.886 flat angles C4'-P-C4' energy: -5.161 flat angles P-C4'-P energy: -3.729 tors. eta vs tors. theta energy: -2.501 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: 9, replica: 7 ===================================== Write number: 9 Temperature: 2.188889 Total energy: -31.053693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.053693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.032970 (E_RNA) where: Base-Base interactions energy: -18.880 where: short stacking energy: -7.146 Base-Backbone interact. energy: -0.016 local terms energy: -15.137397 where: bonds (distance) C4'-P energy: -6.577 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: 0.650 flat angles P-C4'-P energy: -2.130 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 2.350000 Total energy: -27.255252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.255252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.979306 (E_RNA) where: Base-Base interactions energy: -16.324 where: short stacking energy: -10.841 Base-Backbone interact. energy: -0.011 local terms energy: -15.644436 where: bonds (distance) C4'-P energy: -2.153 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -3.891 flat angles P-C4'-P energy: 0.383 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -118.916459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.916459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.916459 (E_RNA) where: Base-Base interactions energy: -84.015 where: short stacking energy: -34.179 Base-Backbone interact. energy: -1.723 local terms energy: -33.177772 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -4.685 flat angles C4'-P-C4' energy: -7.231 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 1.061111 Total energy: -114.025767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.025767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.065089 (E_RNA) where: Base-Base interactions energy: -76.437 where: short stacking energy: -30.617 Base-Backbone interact. energy: -1.419 local terms energy: -36.209600 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.222222 Total energy: -110.791908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.791908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.791908 (E_RNA) where: Base-Base interactions energy: -80.745 where: short stacking energy: -32.346 Base-Backbone interact. energy: -0.484 local terms energy: -29.563178 where: bonds (distance) C4'-P energy: -3.515 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -3.474 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.383333 Total energy: -103.282555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.282555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.290386 (E_RNA) where: Base-Base interactions energy: -73.457 where: short stacking energy: -28.486 Base-Backbone interact. energy: -0.010 local terms energy: -29.823161 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -8.324 flat angles P-C4'-P energy: 0.213 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.544444 Total energy: -55.432566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.432566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.517804 (E_RNA) where: Base-Base interactions energy: -46.480 where: short stacking energy: -14.121 Base-Backbone interact. energy: -0.059 local terms energy: -8.978215 where: bonds (distance) C4'-P energy: -3.043 bonds (distance) P-C4' energy: -1.217 flat angles C4'-P-C4' energy: -3.910 flat angles P-C4'-P energy: -2.450 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.705556 Total energy: -43.229582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.229582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.837212 (E_RNA) where: Base-Base interactions energy: -22.466 where: short stacking energy: -19.781 Base-Backbone interact. energy: -0.029 local terms energy: -24.342131 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -4.980 flat angles C4'-P-C4' energy: -4.778 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 3.608 (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: 8 ===================================== Write number: 10 Temperature: 1.866667 Total energy: -40.820139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.820139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.638957 (E_RNA) where: Base-Base interactions energy: -19.501 where: short stacking energy: -6.609 Base-Backbone interact. energy: -0.012 local terms energy: -22.125920 where: bonds (distance) C4'-P energy: -5.357 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -4.720 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: 0.654 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 2.027778 Total energy: -31.997966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.997966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.857593 (E_RNA) where: Base-Base interactions energy: -15.031 where: short stacking energy: -3.251 Base-Backbone interact. energy: 0.022 local terms energy: -18.848533 where: bonds (distance) C4'-P energy: -6.151 bonds (distance) P-C4' energy: -1.596 flat angles C4'-P-C4' energy: -5.233 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: 0.787 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 2.188889 Total energy: -30.997340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.997340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.127144 (E_RNA) where: Base-Base interactions energy: -10.990 where: short stacking energy: -8.841 Base-Backbone interact. energy: -0.007 local terms energy: -23.131038 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -6.941 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -2.648 tors. eta vs tors. theta energy: -0.287 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 2.350000 Total energy: -33.879390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.879390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.460085 (E_RNA) where: Base-Base interactions energy: -17.558 where: short stacking energy: -13.972 Base-Backbone interact. energy: -0.100 local terms energy: -19.801514 where: bonds (distance) C4'-P energy: -6.388 bonds (distance) P-C4' energy: -2.157 flat angles C4'-P-C4' energy: -7.848 flat angles P-C4'-P energy: -3.597 tors. eta vs tors. theta energy: 0.189 Dist. restrs. and SS energy: 3.581 (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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -120.716411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.716411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.748748 (E_RNA) where: Base-Base interactions energy: -86.330 where: short stacking energy: -35.725 Base-Backbone interact. energy: -0.797 local terms energy: -33.621823 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -6.650 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 1.061111 Total energy: -114.893592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.893592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.976900 (E_RNA) where: Base-Base interactions energy: -75.207 where: short stacking energy: -38.006 Base-Backbone interact. energy: -0.007 local terms energy: -39.762275 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -6.974 flat angles C4'-P-C4' energy: -8.825 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.222222 Total energy: -106.992270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.992270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.992270 (E_RNA) where: Base-Base interactions energy: -71.910 where: short stacking energy: -24.736 Base-Backbone interact. energy: -0.030 local terms energy: -35.052334 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -9.077 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.383333 Total energy: -100.208252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.208252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.208252 (E_RNA) where: Base-Base interactions energy: -69.210 where: short stacking energy: -30.264 Base-Backbone interact. energy: -0.005 local terms energy: -30.992750 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -6.361 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.544444 Total energy: -66.074104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.074104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.219684 (E_RNA) where: Base-Base interactions energy: -46.331 where: short stacking energy: -20.038 Base-Backbone interact. energy: -0.072 local terms energy: -20.816285 where: bonds (distance) C4'-P energy: -6.889 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -3.777 flat angles P-C4'-P energy: 0.974 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 1.146 (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: 8 ===================================== Write number: 11 Temperature: 1.705556 Total energy: -70.823662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.823662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.419852 (E_RNA) where: Base-Base interactions energy: -49.409 where: short stacking energy: -19.635 Base-Backbone interact. energy: -0.010 local terms energy: -22.000057 where: bonds (distance) C4'-P energy: -1.362 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -2.904 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.866667 Total energy: -35.817718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.817718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.174632 (E_RNA) where: Base-Base interactions energy: -23.606 where: short stacking energy: -4.760 Base-Backbone interact. energy: -0.074 local terms energy: -14.493984 where: bonds (distance) C4'-P energy: -4.107 bonds (distance) P-C4' energy: -4.381 flat angles C4'-P-C4' energy: -4.521 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: 3.482 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 2.027778 Total energy: -31.259813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.259813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.588515 (E_RNA) where: Base-Base interactions energy: -9.906 where: short stacking energy: -8.544 Base-Backbone interact. energy: -0.008 local terms energy: -25.674865 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -5.470 flat angles C4'-P-C4' energy: -7.475 flat angles P-C4'-P energy: -2.798 tors. eta vs tors. theta energy: -1.527 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: 9, replica: 10 ===================================== Write number: 11 Temperature: 2.188889 Total energy: -30.729477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.729477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.536975 (E_RNA) where: Base-Base interactions energy: -15.311 where: short stacking energy: -9.144 Base-Backbone interact. energy: -0.170 local terms energy: -17.055877 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -2.343 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: 4.343 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 2.350000 Total energy: -41.268914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.268914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.096084 (E_RNA) where: Base-Base interactions energy: -25.292 where: short stacking energy: -12.884 Base-Backbone interact. energy: -0.048 local terms energy: -17.755483 where: bonds (distance) C4'-P energy: -1.932 bonds (distance) P-C4' energy: -5.259 flat angles C4'-P-C4' energy: -3.544 flat angles P-C4'-P energy: -2.999 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 1.827 (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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -120.841979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.841979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.846593 (E_RNA) where: Base-Base interactions energy: -83.679 where: short stacking energy: -35.428 Base-Backbone interact. energy: -0.004 local terms energy: -37.164024 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -9.238 flat angles P-C4'-P energy: -3.356 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 1.061111 Total energy: -117.103684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.103684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.212211 (E_RNA) where: Base-Base interactions energy: -81.444 where: short stacking energy: -32.150 Base-Backbone interact. energy: -0.622 local terms energy: -35.145790 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -7.343 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.222222 Total energy: -109.041021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.041021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.041021 (E_RNA) where: Base-Base interactions energy: -76.879 where: short stacking energy: -30.963 Base-Backbone interact. energy: 0.409 local terms energy: -32.570191 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -7.450 flat angles P-C4'-P energy: -3.155 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.383333 Total energy: -107.468808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.468808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.476619 (E_RNA) where: Base-Base interactions energy: -73.707 where: short stacking energy: -31.862 Base-Backbone interact. energy: -0.004 local terms energy: -33.765785 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -5.869 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.544444 Total energy: -101.190769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.190769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.274357 (E_RNA) where: Base-Base interactions energy: -68.891 where: short stacking energy: -27.580 Base-Backbone interact. energy: -0.000 local terms energy: -32.383406 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.904 flat angles P-C4'-P energy: -0.239 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.705556 Total energy: -92.245281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.245281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.248599 (E_RNA) where: Base-Base interactions energy: -68.350 where: short stacking energy: -23.765 Base-Backbone interact. energy: -0.089 local terms energy: -23.809476 where: bonds (distance) C4'-P energy: -2.028 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.464 flat angles P-C4'-P energy: -3.404 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.866667 Total energy: -38.300080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.300080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.194212 (E_RNA) where: Base-Base interactions energy: -23.483 where: short stacking energy: -5.811 Base-Backbone interact. energy: -0.012 local terms energy: -16.699898 where: bonds (distance) C4'-P energy: -5.964 bonds (distance) P-C4' energy: -3.550 flat angles C4'-P-C4' energy: -6.247 flat angles P-C4'-P energy: -3.246 tors. eta vs tors. theta energy: 2.308 Dist. restrs. and SS energy: 1.894 (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: 4 ===================================== Write number: 12 Temperature: 2.027778 Total energy: -33.517857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.517857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.531378 (E_RNA) where: Base-Base interactions energy: -19.965 where: short stacking energy: -10.272 Base-Backbone interact. energy: -0.681 local terms energy: -18.885781 where: bonds (distance) C4'-P energy: -4.135 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -6.596 flat angles P-C4'-P energy: -2.656 tors. eta vs tors. theta energy: 2.776 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: 9, replica: 7 ===================================== Write number: 12 Temperature: 2.188889 Total energy: -30.498416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.498416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.203202 (E_RNA) where: Base-Base interactions energy: -20.270 where: short stacking energy: -7.769 Base-Backbone interact. energy: -0.315 local terms energy: -12.617964 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -4.363 flat angles C4'-P-C4' energy: -5.972 flat angles P-C4'-P energy: 3.015 tors. eta vs tors. theta energy: 3.098 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: 10, replica: 10 ===================================== Write number: 12 Temperature: 2.350000 Total energy: -43.294800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.294800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.759590 (E_RNA) where: Base-Base interactions energy: -28.926 where: short stacking energy: -8.083 Base-Backbone interact. energy: -0.010 local terms energy: -14.823434 where: bonds (distance) C4'-P energy: -2.678 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -2.910 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -120.045052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.045052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.045052 (E_RNA) where: Base-Base interactions energy: -86.844 where: short stacking energy: -36.337 Base-Backbone interact. energy: -0.055 local terms energy: -33.145870 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.412 flat angles P-C4'-P energy: -3.318 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 1.061111 Total energy: -118.153812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.153812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.184995 (E_RNA) where: Base-Base interactions energy: -83.391 where: short stacking energy: -35.046 Base-Backbone interact. energy: -0.035 local terms energy: -34.759022 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.280 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.222222 Total energy: -112.053519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.053519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.062451 (E_RNA) where: Base-Base interactions energy: -78.912 where: short stacking energy: -32.281 Base-Backbone interact. energy: -0.284 local terms energy: -32.866678 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.300 flat angles P-C4'-P energy: -3.355 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.383333 Total energy: -101.947062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.947062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.947062 (E_RNA) where: Base-Base interactions energy: -72.291 where: short stacking energy: -25.741 Base-Backbone interact. energy: -0.640 local terms energy: -29.016563 where: bonds (distance) C4'-P energy: -1.951 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -5.751 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.544444 Total energy: -96.973932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.973932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.131141 (E_RNA) where: Base-Base interactions energy: -65.030 where: short stacking energy: -23.384 Base-Backbone interact. energy: 0.479 local terms energy: -32.579234 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -5.196 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.705556 Total energy: -42.202615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.202615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.643619 (E_RNA) where: Base-Base interactions energy: -22.313 where: short stacking energy: -11.453 Base-Backbone interact. energy: -0.094 local terms energy: -25.236016 where: bonds (distance) C4'-P energy: -5.944 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -2.737 tors. eta vs tors. theta energy: -0.952 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: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.866667 Total energy: -44.105620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.105620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.593481 (E_RNA) where: Base-Base interactions energy: -21.796 where: short stacking energy: -10.756 Base-Backbone interact. energy: -0.112 local terms energy: -23.685100 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -2.840 tors. eta vs tors. theta energy: 0.408 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 2.027778 Total energy: -32.410947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.410947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.323370 (E_RNA) where: Base-Base interactions energy: -19.014 where: short stacking energy: -14.611 Base-Backbone interact. energy: 0.700 local terms energy: -20.009600 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -3.077 flat angles P-C4'-P energy: 0.642 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 2.188889 Total energy: -28.941867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.941867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.985747 (E_RNA) where: Base-Base interactions energy: -14.461 where: short stacking energy: -1.678 Base-Backbone interact. energy: -0.092 local terms energy: -15.433263 where: bonds (distance) C4'-P energy: -5.995 bonds (distance) P-C4' energy: -6.404 flat angles C4'-P-C4' energy: -2.963 flat angles P-C4'-P energy: -0.685 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 2.350000 Total energy: -23.437329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.437329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.814114 (E_RNA) where: Base-Base interactions energy: -12.500 where: short stacking energy: -12.239 Base-Backbone interact. energy: -0.114 local terms energy: -22.200073 where: bonds (distance) C4'-P energy: -7.327 bonds (distance) P-C4' energy: -5.723 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -2.432 tors. eta vs tors. theta energy: 0.954 Dist. restrs. and SS energy: 11.377 (S_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: -121.023816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.023816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.123864 (E_RNA) where: Base-Base interactions energy: -87.323 where: short stacking energy: -38.331 Base-Backbone interact. energy: -0.018 local terms energy: -33.783304 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -8.342 flat angles C4'-P-C4' energy: -7.357 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 1.061111 Total energy: -114.491114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.491114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.491114 (E_RNA) where: Base-Base interactions energy: -79.292 where: short stacking energy: -32.648 Base-Backbone interact. energy: -0.001 local terms energy: -35.199041 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.247 flat angles P-C4'-P energy: -2.907 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.222222 Total energy: -107.883629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.883629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.030449 (E_RNA) where: Base-Base interactions energy: -76.810 where: short stacking energy: -31.776 Base-Backbone interact. energy: -0.007 local terms energy: -31.212928 where: bonds (distance) C4'-P energy: -6.652 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -5.995 flat angles P-C4'-P energy: -2.096 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.383333 Total energy: -101.509692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.509692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.513507 (E_RNA) where: Base-Base interactions energy: -67.309 where: short stacking energy: -27.176 Base-Backbone interact. energy: -0.143 local terms energy: -34.061510 where: bonds (distance) C4'-P energy: -4.860 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.425 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.544444 Total energy: -58.607834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.607834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.451968 (E_RNA) where: Base-Base interactions energy: -32.654 where: short stacking energy: -21.253 Base-Backbone interact. energy: -0.090 local terms energy: -28.707467 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.083 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 2.844 (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: 6 ===================================== Write number: 14 Temperature: 1.705556 Total energy: -82.475194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.475194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.475194 (E_RNA) where: Base-Base interactions energy: -56.560 where: short stacking energy: -20.718 Base-Backbone interact. energy: -0.028 local terms energy: -25.887718 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -4.280 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.866667 Total energy: -38.889594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.889594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.254015 (E_RNA) where: Base-Base interactions energy: -20.515 where: short stacking energy: -5.118 Base-Backbone interact. energy: -0.075 local terms energy: -19.664642 where: bonds (distance) C4'-P energy: -4.028 bonds (distance) P-C4' energy: -6.134 flat angles C4'-P-C4' energy: -4.953 flat angles P-C4'-P energy: -0.832 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 2.027778 Total energy: -26.141457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.141457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.547457 (E_RNA) where: Base-Base interactions energy: -15.748 where: short stacking energy: -11.865 Base-Backbone interact. energy: -0.471 local terms energy: -13.328038 where: bonds (distance) C4'-P energy: -5.642 bonds (distance) P-C4' energy: -3.726 flat angles C4'-P-C4' energy: -4.979 flat angles P-C4'-P energy: -0.080 tors. eta vs tors. theta energy: 1.100 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 2.188889 Total energy: -24.415558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.415558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.981253 (E_RNA) where: Base-Base interactions energy: -13.422 where: short stacking energy: -2.769 Base-Backbone interact. energy: 0.962 local terms energy: -12.521240 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -2.933 flat angles C4'-P-C4' energy: -2.690 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: 3.717 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 2.350000 Total energy: -20.629026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.629026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.184061 (E_RNA) where: Base-Base interactions energy: -13.442 where: short stacking energy: -9.953 Base-Backbone interact. energy: -0.048 local terms energy: -13.693353 where: bonds (distance) C4'-P energy: -5.130 bonds (distance) P-C4' energy: -5.537 flat angles C4'-P-C4' energy: -7.682 flat angles P-C4'-P energy: 2.163 tors. eta vs tors. theta energy: 2.492 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: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -119.375206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.375206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.375206 (E_RNA) where: Base-Base interactions energy: -81.447 where: short stacking energy: -33.242 Base-Backbone interact. energy: -0.116 local terms energy: -37.812032 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -7.761 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 1.061111 Total energy: -115.689965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.689965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.747688 (E_RNA) where: Base-Base interactions energy: -78.172 where: short stacking energy: -33.873 Base-Backbone interact. energy: -0.308 local terms energy: -37.267022 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.222222 Total energy: -107.447263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.447263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.447263 (E_RNA) where: Base-Base interactions energy: -73.861 where: short stacking energy: -28.329 Base-Backbone interact. energy: -0.101 local terms energy: -33.485027 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -6.662 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.383333 Total energy: -108.831506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.831506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.882640 (E_RNA) where: Base-Base interactions energy: -74.403 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.259 local terms energy: -34.220145 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -7.070 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -6.921 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.544444 Total energy: -94.208672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.208672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.216092 (E_RNA) where: Base-Base interactions energy: -68.335 where: short stacking energy: -25.980 Base-Backbone interact. energy: 0.137 local terms energy: -26.018532 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -5.347 flat angles P-C4'-P energy: -2.873 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.705556 Total energy: -42.618499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.618499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.165892 (E_RNA) where: Base-Base interactions energy: -33.091 where: short stacking energy: -10.647 Base-Backbone interact. energy: -0.455 local terms energy: -11.620210 where: bonds (distance) C4'-P energy: -3.878 bonds (distance) P-C4' energy: -0.584 flat angles C4'-P-C4' energy: -2.992 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.866667 Total energy: -34.368663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.368663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.716371 (E_RNA) where: Base-Base interactions energy: -20.199 where: short stacking energy: -7.290 Base-Backbone interact. energy: 0.035 local terms energy: -17.552717 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -5.495 flat angles P-C4'-P energy: -1.211 tors. eta vs tors. theta energy: 3.579 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 2.027778 Total energy: -40.133436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.133436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.092801 (E_RNA) where: Base-Base interactions energy: -24.625 where: short stacking energy: -9.420 Base-Backbone interact. energy: -0.069 local terms energy: -20.398684 where: bonds (distance) C4'-P energy: -6.310 bonds (distance) P-C4' energy: -5.802 flat angles C4'-P-C4' energy: -3.964 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: 0.152 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 2.188889 Total energy: -28.233150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.233150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.208371 (E_RNA) where: Base-Base interactions energy: -12.159 where: short stacking energy: -4.174 Base-Backbone interact. energy: -0.267 local terms energy: -19.781603 where: bonds (distance) C4'-P energy: -4.135 bonds (distance) P-C4' energy: -5.265 flat angles C4'-P-C4' energy: -4.976 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: 1.287 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: 10, replica: 4 ===================================== Write number: 15 Temperature: 2.350000 Total energy: -25.281734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.281734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.037030 (E_RNA) where: Base-Base interactions energy: -7.850 where: short stacking energy: -0.670 Base-Backbone interact. energy: -0.014 local terms energy: -19.173431 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -1.150 flat angles C4'-P-C4' energy: -5.660 flat angles P-C4'-P energy: -2.440 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -119.936820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.936820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.936820 (E_RNA) where: Base-Base interactions energy: -84.530 where: short stacking energy: -34.892 Base-Backbone interact. energy: -0.014 local terms energy: -35.392525 where: bonds (distance) C4'-P energy: -7.605 bonds (distance) P-C4' energy: -5.761 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 1.061111 Total energy: -116.315542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.315542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.322659 (E_RNA) where: Base-Base interactions energy: -80.241 where: short stacking energy: -33.272 Base-Backbone interact. energy: -0.588 local terms energy: -35.493419 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -6.066 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.222222 Total energy: -115.205965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.205965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.255626 (E_RNA) where: Base-Base interactions energy: -79.247 where: short stacking energy: -29.039 Base-Backbone interact. energy: -1.306 local terms energy: -34.701957 where: bonds (distance) C4'-P energy: -8.011 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -4.000 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.383333 Total energy: -108.431028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.431028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.461574 (E_RNA) where: Base-Base interactions energy: -76.349 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.298 local terms energy: -31.814558 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -5.865 flat angles P-C4'-P energy: -2.474 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.544444 Total energy: -99.498915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.498915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.567399 (E_RNA) where: Base-Base interactions energy: -68.840 where: short stacking energy: -23.908 Base-Backbone interact. energy: 0.289 local terms energy: -31.016932 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.648 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.705556 Total energy: -75.869606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.869606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.306170 (E_RNA) where: Base-Base interactions energy: -50.154 where: short stacking energy: -21.469 Base-Backbone interact. energy: -0.020 local terms energy: -26.131712 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -5.957 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -0.171 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.866667 Total energy: -64.713523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.713523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.912762 (E_RNA) where: Base-Base interactions energy: -39.211 where: short stacking energy: -16.051 Base-Backbone interact. energy: -0.050 local terms energy: -25.651381 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -5.728 flat angles C4'-P-C4' energy: -6.506 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 2.027778 Total energy: -34.517017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.517017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.127493 (E_RNA) where: Base-Base interactions energy: -20.365 where: short stacking energy: -8.499 Base-Backbone interact. energy: -0.024 local terms energy: -15.738130 where: bonds (distance) C4'-P energy: -1.593 bonds (distance) P-C4' energy: -3.610 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -2.539 tors. eta vs tors. theta energy: 0.627 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 2.188889 Total energy: -27.922883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.922883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.496378 (E_RNA) where: Base-Base interactions energy: -21.245 where: short stacking energy: -7.492 Base-Backbone interact. energy: -0.223 local terms energy: -13.028902 where: bonds (distance) C4'-P energy: -3.833 bonds (distance) P-C4' energy: -3.485 flat angles C4'-P-C4' energy: -4.904 flat angles P-C4'-P energy: -2.129 tors. eta vs tors. theta energy: 1.322 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 2.350000 Total energy: -22.716305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.716305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.663381 (E_RNA) where: Base-Base interactions energy: -15.632 where: short stacking energy: -5.192 Base-Backbone interact. energy: -0.236 local terms energy: -9.795222 where: bonds (distance) C4'-P energy: -1.390 bonds (distance) P-C4' energy: -5.808 flat angles C4'-P-C4' energy: -2.105 flat angles P-C4'-P energy: -1.769 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 2.947 (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: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -120.847986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.847986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.908837 (E_RNA) where: Base-Base interactions energy: -81.188 where: short stacking energy: -35.296 Base-Backbone interact. energy: -0.007 local terms energy: -39.713475 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 1.061111 Total energy: -118.835304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.835304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.835304 (E_RNA) where: Base-Base interactions energy: -81.438 where: short stacking energy: -35.468 Base-Backbone interact. energy: 0.327 local terms energy: -37.724068 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.412 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.222222 Total energy: -112.573803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.573803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.704031 (E_RNA) where: Base-Base interactions energy: -76.532 where: short stacking energy: -29.243 Base-Backbone interact. energy: -0.074 local terms energy: -36.098019 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -4.641 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -8.818 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.383333 Total energy: -103.626239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.626239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.626239 (E_RNA) where: Base-Base interactions energy: -76.577 where: short stacking energy: -29.515 Base-Backbone interact. energy: -0.011 local terms energy: -27.038689 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -4.956 flat angles C4'-P-C4' energy: -2.795 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.544444 Total energy: -57.674466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.674466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.724165 (E_RNA) where: Base-Base interactions energy: -30.513 where: short stacking energy: -9.623 Base-Backbone interact. energy: 0.520 local terms energy: -30.731263 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -7.461 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -0.249 Dist. restrs. and SS energy: 3.050 (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: 5 ===================================== Write number: 17 Temperature: 1.705556 Total energy: -66.718940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.718940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.744508 (E_RNA) where: Base-Base interactions energy: -51.274 where: short stacking energy: -24.422 Base-Backbone interact. energy: -0.014 local terms energy: -16.456926 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: 0.097 flat angles C4'-P-C4' energy: -5.070 flat angles P-C4'-P energy: -1.604 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.866667 Total energy: -27.821005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.821005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.132144 (E_RNA) where: Base-Base interactions energy: -17.732 where: short stacking energy: -16.997 Base-Backbone interact. energy: 0.005 local terms energy: -13.404555 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -3.029 flat angles C4'-P-C4' energy: -0.359 flat angles P-C4'-P energy: 4.211 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 2.027778 Total energy: -29.161641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.161641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.370397 (E_RNA) where: Base-Base interactions energy: -23.010 where: short stacking energy: -6.857 Base-Backbone interact. energy: -0.466 local terms energy: -6.893574 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -6.093 flat angles C4'-P-C4' energy: -0.318 flat angles P-C4'-P energy: 4.761 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 2.188889 Total energy: -34.813344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.813344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.623309 (E_RNA) where: Base-Base interactions energy: -30.888 where: short stacking energy: -13.562 Base-Backbone interact. energy: -0.004 local terms energy: -8.731298 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -3.255 flat angles C4'-P-C4' energy: 0.221 flat angles P-C4'-P energy: -0.722 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 2.350000 Total energy: -21.069291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.069291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.801076 (E_RNA) where: Base-Base interactions energy: -9.946 where: short stacking energy: -5.109 Base-Backbone interact. energy: 0.013 local terms energy: -14.867893 where: bonds (distance) C4'-P energy: -4.296 bonds (distance) P-C4' energy: -4.837 flat angles C4'-P-C4' energy: -1.710 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: 0.711 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: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -120.237100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.237100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.244102 (E_RNA) where: Base-Base interactions energy: -85.647 where: short stacking energy: -34.339 Base-Backbone interact. energy: -0.028 local terms energy: -34.568904 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -8.043 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 1.061111 Total energy: -116.057712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.057712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.057712 (E_RNA) where: Base-Base interactions energy: -80.119 where: short stacking energy: -35.194 Base-Backbone interact. energy: -0.002 local terms energy: -35.936718 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -7.910 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.222222 Total energy: -110.181823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.181823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.197047 (E_RNA) where: Base-Base interactions energy: -74.211 where: short stacking energy: -29.337 Base-Backbone interact. energy: -1.806 local terms energy: -34.180348 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -8.414 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.383333 Total energy: -105.130703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.130703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.130703 (E_RNA) where: Base-Base interactions energy: -74.651 where: short stacking energy: -32.919 Base-Backbone interact. energy: -0.055 local terms energy: -30.424840 where: bonds (distance) C4'-P energy: -3.416 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -5.920 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.544444 Total energy: -46.110819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.110819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.394396 (E_RNA) where: Base-Base interactions energy: -30.567 where: short stacking energy: -18.360 Base-Backbone interact. energy: -0.107 local terms energy: -18.720750 where: bonds (distance) C4'-P energy: 2.820 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -4.847 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -2.590 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: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.705556 Total energy: -44.535686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.535686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.360991 (E_RNA) where: Base-Base interactions energy: -21.614 where: short stacking energy: -12.834 Base-Backbone interact. energy: -0.008 local terms energy: -24.738556 where: bonds (distance) C4'-P energy: -4.691 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -6.737 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.866667 Total energy: -38.828476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.828476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.921145 (E_RNA) where: Base-Base interactions energy: -21.467 where: short stacking energy: -10.695 Base-Backbone interact. energy: -0.081 local terms energy: -19.372487 where: bonds (distance) C4'-P energy: -4.735 bonds (distance) P-C4' energy: -7.178 flat angles C4'-P-C4' energy: -0.851 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 2.027778 Total energy: -25.701654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.701654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.719848 (E_RNA) where: Base-Base interactions energy: -12.850 where: short stacking energy: -3.126 Base-Backbone interact. energy: 0.545 local terms energy: -17.414808 where: bonds (distance) C4'-P energy: -2.454 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -4.514 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: 2.644 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 2.188889 Total energy: -45.470237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.470237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.664393 (E_RNA) where: Base-Base interactions energy: -34.433 where: short stacking energy: -12.906 Base-Backbone interact. energy: -0.180 local terms energy: -13.051129 where: bonds (distance) C4'-P energy: -2.679 bonds (distance) P-C4' energy: -4.244 flat angles C4'-P-C4' energy: -5.804 flat angles P-C4'-P energy: -1.377 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 2.350000 Total energy: -22.542781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.542781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.626429 (E_RNA) where: Base-Base interactions energy: -12.779 where: short stacking energy: -6.606 Base-Backbone interact. energy: -0.223 local terms energy: -12.624639 where: bonds (distance) C4'-P energy: -4.694 bonds (distance) P-C4' energy: -2.724 flat angles C4'-P-C4' energy: -3.674 flat angles P-C4'-P energy: -2.457 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 3.084 (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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -117.955206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.955206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.968711 (E_RNA) where: Base-Base interactions energy: -82.867 where: short stacking energy: -37.122 Base-Backbone interact. energy: -0.046 local terms energy: -35.056436 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -8.562 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 1.061111 Total energy: -116.453176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.453176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.453176 (E_RNA) where: Base-Base interactions energy: -85.311 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.120 local terms energy: -31.021486 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -7.135 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.222222 Total energy: -106.931665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.931665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.255091 (E_RNA) where: Base-Base interactions energy: -70.387 where: short stacking energy: -32.831 Base-Backbone interact. energy: -0.017 local terms energy: -36.851145 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -8.980 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.383333 Total energy: -109.041270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.041270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.235342 (E_RNA) where: Base-Base interactions energy: -80.038 where: short stacking energy: -35.576 Base-Backbone interact. energy: -0.367 local terms energy: -28.829572 where: bonds (distance) C4'-P energy: -2.889 bonds (distance) P-C4' energy: -4.985 flat angles C4'-P-C4' energy: -6.469 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.544444 Total energy: -89.523551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.523551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.610436 (E_RNA) where: Base-Base interactions energy: -63.151 where: short stacking energy: -24.230 Base-Backbone interact. energy: -0.001 local terms energy: -26.458616 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -0.336 flat angles P-C4'-P energy: -3.194 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.705556 Total energy: -68.410673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.410673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.674456 (E_RNA) where: Base-Base interactions energy: -51.524 where: short stacking energy: -17.179 Base-Backbone interact. energy: -0.270 local terms energy: -16.880794 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -3.557 flat angles C4'-P-C4' energy: -3.528 flat angles P-C4'-P energy: 1.114 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.866667 Total energy: -32.757397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.757397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.952668 (E_RNA) where: Base-Base interactions energy: -16.883 where: short stacking energy: -8.401 Base-Backbone interact. energy: -0.426 local terms energy: -18.643708 where: bonds (distance) C4'-P energy: -5.100 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -0.400 tors. eta vs tors. theta energy: 1.174 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 2.027778 Total energy: -30.968090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.968090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.234674 (E_RNA) where: Base-Base interactions energy: -12.062 where: short stacking energy: -4.644 Base-Backbone interact. energy: -0.008 local terms energy: -22.163723 where: bonds (distance) C4'-P energy: -4.475 bonds (distance) P-C4' energy: -6.705 flat angles C4'-P-C4' energy: -5.765 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 2.188889 Total energy: -29.981897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.981897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.909346 (E_RNA) where: Base-Base interactions energy: -16.489 where: short stacking energy: -3.993 Base-Backbone interact. energy: -0.272 local terms energy: -15.148562 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -5.929 flat angles C4'-P-C4' energy: -0.857 flat angles P-C4'-P energy: -0.290 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 2.350000 Total energy: -24.217025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.217025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.967108 (E_RNA) where: Base-Base interactions energy: -6.159 where: short stacking energy: -5.533 Base-Backbone interact. energy: -0.116 local terms energy: -22.691535 where: bonds (distance) C4'-P energy: -4.090 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -5.097 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -1.001 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: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -115.702106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.702106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.702106 (E_RNA) where: Base-Base interactions energy: -78.655 where: short stacking energy: -35.627 Base-Backbone interact. energy: -0.033 local terms energy: -37.013922 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.002 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -9.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 1.061111 Total energy: -119.257845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.257845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.257845 (E_RNA) where: Base-Base interactions energy: -84.948 where: short stacking energy: -33.686 Base-Backbone interact. energy: -1.191 local terms energy: -33.119409 where: bonds (distance) C4'-P energy: -5.042 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -4.531 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.222222 Total energy: -110.354280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.354280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.354280 (E_RNA) where: Base-Base interactions energy: -79.142 where: short stacking energy: -35.272 Base-Backbone interact. energy: -0.420 local terms energy: -30.793144 where: bonds (distance) C4'-P energy: -4.827 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -7.850 flat angles P-C4'-P energy: -4.635 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.383333 Total energy: -107.278308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.278308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.294263 (E_RNA) where: Base-Base interactions energy: -69.385 where: short stacking energy: -28.617 Base-Backbone interact. energy: -0.024 local terms energy: -37.885902 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.544444 Total energy: -96.705118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.705118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.815646 (E_RNA) where: Base-Base interactions energy: -72.585 where: short stacking energy: -32.000 Base-Backbone interact. energy: -0.006 local terms energy: -24.225100 where: bonds (distance) C4'-P energy: -2.748 bonds (distance) P-C4' energy: -3.736 flat angles C4'-P-C4' energy: -4.470 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.705556 Total energy: -62.260628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.260628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.260628 (E_RNA) where: Base-Base interactions energy: -38.375 where: short stacking energy: -10.365 Base-Backbone interact. energy: -0.007 local terms energy: -23.878471 where: bonds (distance) C4'-P energy: -3.489 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.092 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.866667 Total energy: -37.815464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.815464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.707662 (E_RNA) where: Base-Base interactions energy: -20.208 where: short stacking energy: -6.198 Base-Backbone interact. energy: -0.483 local terms energy: -19.017203 where: bonds (distance) C4'-P energy: -6.773 bonds (distance) P-C4' energy: -3.340 flat angles C4'-P-C4' energy: -6.842 flat angles P-C4'-P energy: -4.242 tors. eta vs tors. theta energy: 2.179 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 2.027778 Total energy: -31.705120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.705120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.643971 (E_RNA) where: Base-Base interactions energy: -25.236 where: short stacking energy: -15.234 Base-Backbone interact. energy: 1.439 local terms energy: -8.846396 where: bonds (distance) C4'-P energy: -1.543 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: 3.927 flat angles P-C4'-P energy: -3.317 tors. eta vs tors. theta energy: 0.969 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 2.188889 Total energy: -26.771230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.771230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.951841 (E_RNA) where: Base-Base interactions energy: -23.643 where: short stacking energy: -10.273 Base-Backbone interact. energy: -0.136 local terms energy: -5.172862 where: bonds (distance) C4'-P energy: 0.673 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -4.859 flat angles P-C4'-P energy: 5.247 tors. eta vs tors. theta energy: 2.170 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 2.350000 Total energy: -16.212144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -16.212144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -22.707020 (E_RNA) where: Base-Base interactions energy: -6.667 where: short stacking energy: -6.377 Base-Backbone interact. energy: -0.562 local terms energy: -15.477499 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -1.905 flat angles P-C4'-P energy: -1.358 tors. eta vs tors. theta energy: 3.288 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -123.426563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.426563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.426563 (E_RNA) where: Base-Base interactions energy: -89.415 where: short stacking energy: -39.295 Base-Backbone interact. energy: -0.010 local terms energy: -34.001352 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -7.379 flat angles C4'-P-C4' energy: -7.320 flat angles P-C4'-P energy: -3.021 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 1.061111 Total energy: -115.650340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.650340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.650340 (E_RNA) where: Base-Base interactions energy: -83.408 where: short stacking energy: -34.109 Base-Backbone interact. energy: 0.031 local terms energy: -32.273603 where: bonds (distance) C4'-P energy: -4.301 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -6.187 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.222222 Total energy: -108.898528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.898528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.898528 (E_RNA) where: Base-Base interactions energy: -81.572 where: short stacking energy: -32.329 Base-Backbone interact. energy: -0.864 local terms energy: -26.462314 where: bonds (distance) C4'-P energy: -4.640 bonds (distance) P-C4' energy: -5.938 flat angles C4'-P-C4' energy: -6.302 flat angles P-C4'-P energy: -3.662 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.383333 Total energy: -107.412613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.412613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.512656 (E_RNA) where: Base-Base interactions energy: -74.035 where: short stacking energy: -33.487 Base-Backbone interact. energy: -0.374 local terms energy: -33.104094 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -5.769 flat angles C4'-P-C4' energy: -7.493 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.544444 Total energy: -84.306082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.306082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.424630 (E_RNA) where: Base-Base interactions energy: -64.712 where: short stacking energy: -30.093 Base-Backbone interact. energy: -0.004 local terms energy: -19.708496 where: bonds (distance) C4'-P energy: -2.640 bonds (distance) P-C4' energy: -1.384 flat angles C4'-P-C4' energy: -6.447 flat angles P-C4'-P energy: -2.987 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.705556 Total energy: -44.458568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.458568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.011576 (E_RNA) where: Base-Base interactions energy: -24.228 where: short stacking energy: -15.419 Base-Backbone interact. energy: -0.074 local terms energy: -23.710044 where: bonds (distance) C4'-P energy: -3.936 bonds (distance) P-C4' energy: -5.221 flat angles C4'-P-C4' energy: -7.675 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -2.102 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.866667 Total energy: -26.109432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.109432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.153491 (E_RNA) where: Base-Base interactions energy: -16.375 where: short stacking energy: -16.375 Base-Backbone interact. energy: -0.012 local terms energy: -17.766447 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -5.830 flat angles C4'-P-C4' energy: -1.559 flat angles P-C4'-P energy: -3.519 tors. eta vs tors. theta energy: -0.157 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 2.027778 Total energy: -32.670908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.670908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.926545 (E_RNA) where: Base-Base interactions energy: -16.981 where: short stacking energy: -5.236 Base-Backbone interact. energy: -0.116 local terms energy: -17.829395 where: bonds (distance) C4'-P energy: -4.583 bonds (distance) P-C4' energy: -6.636 flat angles C4'-P-C4' energy: -6.245 flat angles P-C4'-P energy: -2.195 tors. eta vs tors. theta energy: 1.829 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 2.188889 Total energy: -52.394627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.394627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.543048 (E_RNA) where: Base-Base interactions energy: -43.784 where: short stacking energy: -17.986 Base-Backbone interact. energy: -0.101 local terms energy: -8.657269 where: bonds (distance) C4'-P energy: -2.202 bonds (distance) P-C4' energy: -5.475 flat angles C4'-P-C4' energy: -2.349 flat angles P-C4'-P energy: 0.991 tors. eta vs tors. theta energy: 0.378 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 2.350000 Total energy: -36.764958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.764958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.695430 (E_RNA) where: Base-Base interactions energy: -23.987 where: short stacking energy: -14.664 Base-Backbone interact. energy: -0.061 local terms energy: -19.647697 where: bonds (distance) C4'-P energy: 0.029 bonds (distance) P-C4' energy: -5.928 flat angles C4'-P-C4' energy: -7.202 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 6.930 (S_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: 22 Temperature: 0.900000 Total energy: -123.528697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.528697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.528697 (E_RNA) where: Base-Base interactions energy: -84.168 where: short stacking energy: -34.638 Base-Backbone interact. energy: -0.642 local terms energy: -38.719045 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -5.244 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 1.061111 Total energy: -118.002640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.002640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.012886 (E_RNA) where: Base-Base interactions energy: -79.880 where: short stacking energy: -34.282 Base-Backbone interact. energy: -0.122 local terms energy: -38.010752 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -6.766 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.222222 Total energy: -114.475736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.475736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.475736 (E_RNA) where: Base-Base interactions energy: -79.798 where: short stacking energy: -34.294 Base-Backbone interact. energy: -1.535 local terms energy: -33.142163 where: bonds (distance) C4'-P energy: -4.591 bonds (distance) P-C4' energy: -7.001 flat angles C4'-P-C4' energy: -7.905 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.383333 Total energy: -105.548191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.548191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.711321 (E_RNA) where: Base-Base interactions energy: -70.635 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.124 local terms energy: -34.951808 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.391 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.544444 Total energy: -103.116179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.116179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.122279 (E_RNA) where: Base-Base interactions energy: -68.447 where: short stacking energy: -26.234 Base-Backbone interact. energy: -1.533 local terms energy: -33.142328 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.565 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.705556 Total energy: -43.382711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.382711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.239198 (E_RNA) where: Base-Base interactions energy: -24.365 where: short stacking energy: -14.878 Base-Backbone interact. energy: -0.174 local terms energy: -20.699580 where: bonds (distance) C4'-P energy: -5.444 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: 0.606 tors. eta vs tors. theta energy: 1.577 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.866667 Total energy: -28.524698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.524698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.808558 (E_RNA) where: Base-Base interactions energy: -16.305 where: short stacking energy: -9.640 Base-Backbone interact. energy: -0.273 local terms energy: -15.229647 where: bonds (distance) C4'-P energy: -1.173 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -9.415 flat angles P-C4'-P energy: 1.004 tors. eta vs tors. theta energy: 3.470 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: 8, replica: 6 ===================================== Write number: 22 Temperature: 2.027778 Total energy: -42.539987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.539987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.313834 (E_RNA) where: Base-Base interactions energy: -24.245 where: short stacking energy: -14.352 Base-Backbone interact. energy: -0.009 local terms energy: -19.059808 where: bonds (distance) C4'-P energy: -4.122 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -2.785 flat angles P-C4'-P energy: -1.390 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 2.188889 Total energy: -33.959685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.959685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.070523 (E_RNA) where: Base-Base interactions energy: -19.747 where: short stacking energy: -12.173 Base-Backbone interact. energy: -0.077 local terms energy: -17.247088 where: bonds (distance) C4'-P energy: -2.964 bonds (distance) P-C4' energy: -6.128 flat angles C4'-P-C4' energy: -5.679 flat angles P-C4'-P energy: -3.413 tors. eta vs tors. theta energy: 0.937 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 2.350000 Total energy: -29.188659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.188659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.407536 (E_RNA) where: Base-Base interactions energy: -12.943 where: short stacking energy: -6.625 Base-Backbone interact. energy: -0.009 local terms energy: -19.455191 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -3.781 flat angles C4'-P-C4' energy: -6.458 flat angles P-C4'-P energy: -3.022 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -121.466344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.466344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.507628 (E_RNA) where: Base-Base interactions energy: -84.099 where: short stacking energy: -32.785 Base-Backbone interact. energy: -0.385 local terms energy: -37.023144 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 1.061111 Total energy: -117.049982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.049982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.049982 (E_RNA) where: Base-Base interactions energy: -78.923 where: short stacking energy: -33.105 Base-Backbone interact. energy: -0.956 local terms energy: -37.170939 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.417 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.222222 Total energy: -111.499430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.499430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.507928 (E_RNA) where: Base-Base interactions energy: -78.401 where: short stacking energy: -32.685 Base-Backbone interact. energy: -0.639 local terms energy: -32.467601 where: bonds (distance) C4'-P energy: -6.388 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -3.628 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.383333 Total energy: -106.681826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.681826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.745027 (E_RNA) where: Base-Base interactions energy: -74.472 where: short stacking energy: -29.734 Base-Backbone interact. energy: 0.586 local terms energy: -32.859054 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -7.804 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.544444 Total energy: -96.458924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.458924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.458924 (E_RNA) where: Base-Base interactions energy: -67.548 where: short stacking energy: -30.614 Base-Backbone interact. energy: -1.233 local terms energy: -27.677189 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -3.199 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: -1.445 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.705556 Total energy: -52.713627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.713627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.791391 (E_RNA) where: Base-Base interactions energy: -34.122 where: short stacking energy: -14.795 Base-Backbone interact. energy: -0.006 local terms energy: -18.663650 where: bonds (distance) C4'-P energy: -0.724 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -5.153 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -0.087 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.866667 Total energy: -49.226626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.226626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.612917 (E_RNA) where: Base-Base interactions energy: -30.143 where: short stacking energy: -16.450 Base-Backbone interact. energy: -0.009 local terms energy: -19.461207 where: bonds (distance) C4'-P energy: -4.641 bonds (distance) P-C4' energy: -4.611 flat angles C4'-P-C4' energy: -5.202 flat angles P-C4'-P energy: -2.481 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 2.027778 Total energy: -38.149294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.149294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.001919 (E_RNA) where: Base-Base interactions energy: -23.320 where: short stacking energy: -8.921 Base-Backbone interact. energy: -0.039 local terms energy: -16.642693 where: bonds (distance) C4'-P energy: -4.127 bonds (distance) P-C4' energy: -2.403 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -3.305 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 2.188889 Total energy: -22.689445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.689445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.750058 (E_RNA) where: Base-Base interactions energy: -19.242 where: short stacking energy: -6.409 Base-Backbone interact. energy: -0.072 local terms energy: -8.435840 where: bonds (distance) C4'-P energy: -0.265 bonds (distance) P-C4' energy: -4.610 flat angles C4'-P-C4' energy: -3.517 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: 3.938 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: 10, replica: 9 ===================================== Write number: 23 Temperature: 2.350000 Total energy: -29.331194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.331194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.426550 (E_RNA) where: Base-Base interactions energy: -13.398 where: short stacking energy: -6.284 Base-Backbone interact. energy: -0.094 local terms energy: -17.934332 where: bonds (distance) C4'-P energy: -1.080 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -6.558 flat angles P-C4'-P energy: -1.825 tors. eta vs tors. theta energy: -1.170 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: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -120.937135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.937135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.999929 (E_RNA) where: Base-Base interactions energy: -82.425 where: short stacking energy: -35.720 Base-Backbone interact. energy: -1.133 local terms energy: -37.442251 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 1.061111 Total energy: -119.035833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.035833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.035833 (E_RNA) where: Base-Base interactions energy: -79.013 where: short stacking energy: -32.162 Base-Backbone interact. energy: -1.261 local terms energy: -38.761579 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -5.766 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.222222 Total energy: -110.704098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.704098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.747018 (E_RNA) where: Base-Base interactions energy: -74.470 where: short stacking energy: -30.455 Base-Backbone interact. energy: -0.153 local terms energy: -36.123927 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.033 flat angles C4'-P-C4' energy: -7.349 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.383333 Total energy: -107.913205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.913205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.009952 (E_RNA) where: Base-Base interactions energy: -71.501 where: short stacking energy: -30.880 Base-Backbone interact. energy: -0.005 local terms energy: -36.503947 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.544444 Total energy: -110.418120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.418120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.437075 (E_RNA) where: Base-Base interactions energy: -76.715 where: short stacking energy: -31.719 Base-Backbone interact. energy: -1.351 local terms energy: -32.371336 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -5.475 flat angles C4'-P-C4' energy: -6.553 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.705556 Total energy: -47.658978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.658978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.540741 (E_RNA) where: Base-Base interactions energy: -27.305 where: short stacking energy: -18.960 Base-Backbone interact. energy: -0.211 local terms energy: -22.024809 where: bonds (distance) C4'-P energy: -4.525 bonds (distance) P-C4' energy: -6.250 flat angles C4'-P-C4' energy: -4.935 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.866667 Total energy: -42.725728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.725728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.166076 (E_RNA) where: Base-Base interactions energy: -22.582 where: short stacking energy: -3.844 Base-Backbone interact. energy: -0.154 local terms energy: -20.430483 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -3.278 flat angles P-C4'-P energy: -3.767 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 2.027778 Total energy: -28.194842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.194842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.019550 (E_RNA) where: Base-Base interactions energy: -13.379 where: short stacking energy: -5.555 Base-Backbone interact. energy: -0.186 local terms energy: -19.454473 where: bonds (distance) C4'-P energy: -3.966 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -0.277 tors. eta vs tors. theta energy: -1.044 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: 9, replica: 9 ===================================== Write number: 24 Temperature: 2.188889 Total energy: -22.086956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.086956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.036573 (E_RNA) where: Base-Base interactions energy: -16.681 where: short stacking energy: -5.979 Base-Backbone interact. energy: -0.106 local terms energy: -11.248777 where: bonds (distance) C4'-P energy: -2.802 bonds (distance) P-C4' energy: -2.853 flat angles C4'-P-C4' energy: -4.216 flat angles P-C4'-P energy: -0.382 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 2.350000 Total energy: -23.656732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.656732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.558874 (E_RNA) where: Base-Base interactions energy: -10.704 where: short stacking energy: -7.646 Base-Backbone interact. energy: -1.345 local terms energy: -17.509826 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.853 flat angles P-C4'-P energy: 1.220 tors. eta vs tors. theta energy: 1.804 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: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -121.330888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.330888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.394562 (E_RNA) where: Base-Base interactions energy: -85.816 where: short stacking energy: -33.107 Base-Backbone interact. energy: -0.032 local terms energy: -35.546575 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.637 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 1.061111 Total energy: -116.081242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.081242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.100613 (E_RNA) where: Base-Base interactions energy: -78.815 where: short stacking energy: -33.952 Base-Backbone interact. energy: -0.039 local terms energy: -37.246215 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -8.881 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.222222 Total energy: -116.524257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.524257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.537089 (E_RNA) where: Base-Base interactions energy: -79.205 where: short stacking energy: -33.366 Base-Backbone interact. energy: -0.025 local terms energy: -37.306724 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -3.856 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.383333 Total energy: -111.118928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.118928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.459437 (E_RNA) where: Base-Base interactions energy: -77.803 where: short stacking energy: -33.462 Base-Backbone interact. energy: -0.629 local terms energy: -33.027152 where: bonds (distance) C4'-P energy: -2.964 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.441 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.544444 Total energy: -105.424735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.424735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.425948 (E_RNA) where: Base-Base interactions energy: -70.458 where: short stacking energy: -30.437 Base-Backbone interact. energy: -0.281 local terms energy: -34.686868 where: bonds (distance) C4'-P energy: -4.985 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.705556 Total energy: -51.577081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.577081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.286025 (E_RNA) where: Base-Base interactions energy: -27.703 where: short stacking energy: -8.712 Base-Backbone interact. energy: -0.083 local terms energy: -25.499686 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -4.171 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.866667 Total energy: -30.473488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.473488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.810587 (E_RNA) where: Base-Base interactions energy: -20.206 where: short stacking energy: -11.500 Base-Backbone interact. energy: -0.099 local terms energy: -16.505898 where: bonds (distance) C4'-P energy: -4.036 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -3.230 flat angles P-C4'-P energy: -0.028 tors. eta vs tors. theta energy: -1.920 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: 10 ===================================== Write number: 25 Temperature: 2.027778 Total energy: -79.582440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.582440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.592810 (E_RNA) where: Base-Base interactions energy: -55.432 where: short stacking energy: -21.352 Base-Backbone interact. energy: -0.011 local terms energy: -24.149683 where: bonds (distance) C4'-P energy: -4.276 bonds (distance) P-C4' energy: -5.973 flat angles C4'-P-C4' energy: -7.710 flat angles P-C4'-P energy: 0.190 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 2.188889 Total energy: -44.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.382054 (E_RNA) where: Base-Base interactions energy: -24.839 where: short stacking energy: -8.212 Base-Backbone interact. energy: -0.011 local terms energy: -20.531702 where: bonds (distance) C4'-P energy: -1.446 bonds (distance) P-C4' energy: -5.156 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -2.245 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 2.350000 Total energy: -28.283406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.283406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.492949 (E_RNA) where: Base-Base interactions energy: -10.364 where: short stacking energy: -10.364 Base-Backbone interact. energy: -0.233 local terms energy: -22.895464 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -1.827 tors. eta vs tors. theta energy: 1.650 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: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -125.858712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.858712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.858712 (E_RNA) where: Base-Base interactions energy: -85.768 where: short stacking energy: -37.735 Base-Backbone interact. energy: -2.201 local terms energy: -37.890565 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -9.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 1.061111 Total energy: -113.880114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.880114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.913671 (E_RNA) where: Base-Base interactions energy: -84.281 where: short stacking energy: -35.170 Base-Backbone interact. energy: -0.583 local terms energy: -29.049742 where: bonds (distance) C4'-P energy: -3.171 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -2.941 tors. eta vs tors. theta energy: -8.762 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.222222 Total energy: -109.597839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.597839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.602264 (E_RNA) where: Base-Base interactions energy: -78.620 where: short stacking energy: -33.586 Base-Backbone interact. energy: -0.000 local terms energy: -30.982019 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -6.255 flat angles C4'-P-C4' energy: -8.366 flat angles P-C4'-P energy: -2.281 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.383333 Total energy: -94.151909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.151909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.205501 (E_RNA) where: Base-Base interactions energy: -67.545 where: short stacking energy: -27.092 Base-Backbone interact. energy: -0.259 local terms energy: -26.401326 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -5.271 flat angles C4'-P-C4' energy: -4.208 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.544444 Total energy: -99.162892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.162892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.188970 (E_RNA) where: Base-Base interactions energy: -70.109 where: short stacking energy: -31.565 Base-Backbone interact. energy: -0.000 local terms energy: -29.080281 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -6.395 flat angles C4'-P-C4' energy: -4.738 flat angles P-C4'-P energy: -4.011 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.705556 Total energy: -40.887953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.887953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.812384 (E_RNA) where: Base-Base interactions energy: -24.105 where: short stacking energy: -10.310 Base-Backbone interact. energy: 0.592 local terms energy: -19.299167 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -6.156 flat angles C4'-P-C4' energy: -3.351 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.866667 Total energy: -27.968219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.968219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.648204 (E_RNA) where: Base-Base interactions energy: -14.822 where: short stacking energy: -14.822 Base-Backbone interact. energy: -0.273 local terms energy: -20.553168 where: bonds (distance) C4'-P energy: -2.430 bonds (distance) P-C4' energy: -6.318 flat angles C4'-P-C4' energy: -2.493 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 7.680 (S_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: 26 Temperature: 2.027778 Total energy: -25.044810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.044810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.925801 (E_RNA) where: Base-Base interactions energy: -10.403 where: short stacking energy: -4.831 Base-Backbone interact. energy: -0.107 local terms energy: -24.416070 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -5.259 flat angles P-C4'-P energy: -0.017 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 2.188889 Total energy: -45.485890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.485890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.388847 (E_RNA) where: Base-Base interactions energy: -33.516 where: short stacking energy: -12.962 Base-Backbone interact. energy: 0.819 local terms energy: -16.691580 where: bonds (distance) C4'-P energy: -3.324 bonds (distance) P-C4' energy: -6.132 flat angles C4'-P-C4' energy: -2.353 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 2.350000 Total energy: -26.498432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.498432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.493776 (E_RNA) where: Base-Base interactions energy: -8.326 where: short stacking energy: -6.290 Base-Backbone interact. energy: -0.119 local terms energy: -26.048555 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -7.112 flat angles C4'-P-C4' energy: -5.100 flat angles P-C4'-P energy: -3.000 tors. eta vs tors. theta energy: -4.573 Dist. restrs. and SS energy: 7.995 (S_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: 27 Temperature: 0.900000 Total energy: -121.980985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.980985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.016489 (E_RNA) where: Base-Base interactions energy: -84.772 where: short stacking energy: -34.592 Base-Backbone interact. energy: -0.000 local terms energy: -37.244439 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.488 flat angles P-C4'-P energy: -3.103 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 1.061111 Total energy: -115.926781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.926781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.926781 (E_RNA) where: Base-Base interactions energy: -80.232 where: short stacking energy: -34.674 Base-Backbone interact. energy: -0.736 local terms energy: -34.959078 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.222222 Total energy: -115.603752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.603752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.656578 (E_RNA) where: Base-Base interactions energy: -79.823 where: short stacking energy: -33.021 Base-Backbone interact. energy: -1.462 local terms energy: -34.371647 where: bonds (distance) C4'-P energy: -6.698 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.065 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.383333 Total energy: -103.194585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.194585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.200001 (E_RNA) where: Base-Base interactions energy: -77.531 where: short stacking energy: -32.608 Base-Backbone interact. energy: -0.007 local terms energy: -25.662010 where: bonds (distance) C4'-P energy: -6.205 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -6.603 flat angles P-C4'-P energy: 0.065 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.544444 Total energy: -101.185479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.185479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.185479 (E_RNA) where: Base-Base interactions energy: -73.206 where: short stacking energy: -28.980 Base-Backbone interact. energy: -0.525 local terms energy: -27.454432 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -4.192 flat angles C4'-P-C4' energy: -6.008 flat angles P-C4'-P energy: -3.809 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.705556 Total energy: -49.876487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.876487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.450322 (E_RNA) where: Base-Base interactions energy: -28.698 where: short stacking energy: -11.113 Base-Backbone interact. energy: -0.292 local terms energy: -23.459503 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -2.670 flat angles C4'-P-C4' energy: -5.313 flat angles P-C4'-P energy: -3.235 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 2.574 (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: 10 ===================================== Write number: 27 Temperature: 1.866667 Total energy: -37.267456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.267456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.249526 (E_RNA) where: Base-Base interactions energy: -14.607 where: short stacking energy: -11.014 Base-Backbone interact. energy: -0.197 local terms energy: -28.445819 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -7.514 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 2.027778 Total energy: -26.050636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.050636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.071774 (E_RNA) where: Base-Base interactions energy: -18.104 where: short stacking energy: -15.968 Base-Backbone interact. energy: 0.656 local terms energy: -14.624048 where: bonds (distance) C4'-P energy: -3.461 bonds (distance) P-C4' energy: -6.442 flat angles C4'-P-C4' energy: -4.566 flat angles P-C4'-P energy: -0.013 tors. eta vs tors. theta energy: -0.142 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 2.188889 Total energy: -29.250320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.250320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.484581 (E_RNA) where: Base-Base interactions energy: -18.314 where: short stacking energy: -20.308 Base-Backbone interact. energy: -0.006 local terms energy: -17.164205 where: bonds (distance) C4'-P energy: -1.672 bonds (distance) P-C4' energy: -2.051 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -1.186 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 2.350000 Total energy: -23.128716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.128716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.229238 (E_RNA) where: Base-Base interactions energy: -11.106 where: short stacking energy: -4.280 Base-Backbone interact. energy: 0.422 local terms energy: -19.545476 where: bonds (distance) C4'-P energy: -5.332 bonds (distance) P-C4' energy: -1.694 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: 0.686 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -122.908215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.908215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.908215 (E_RNA) where: Base-Base interactions energy: -85.440 where: short stacking energy: -36.605 Base-Backbone interact. energy: -0.000 local terms energy: -37.467674 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 1.061111 Total energy: -119.448858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.448858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.448858 (E_RNA) where: Base-Base interactions energy: -83.982 where: short stacking energy: -36.617 Base-Backbone interact. energy: -0.011 local terms energy: -35.455649 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.222222 Total energy: -109.065038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.065038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.065038 (E_RNA) where: Base-Base interactions energy: -79.591 where: short stacking energy: -30.677 Base-Backbone interact. energy: -0.502 local terms energy: -28.972442 where: bonds (distance) C4'-P energy: -4.438 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -5.808 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.383333 Total energy: -103.416795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.416795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.437466 (E_RNA) where: Base-Base interactions energy: -70.218 where: short stacking energy: -27.868 Base-Backbone interact. energy: -0.007 local terms energy: -33.212643 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -5.847 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.544444 Total energy: -99.291610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.291610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.291610 (E_RNA) where: Base-Base interactions energy: -70.287 where: short stacking energy: -28.892 Base-Backbone interact. energy: -0.098 local terms energy: -28.906206 where: bonds (distance) C4'-P energy: -6.991 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.521 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.705556 Total energy: -52.972878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.972878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.322897 (E_RNA) where: Base-Base interactions energy: -34.120 where: short stacking energy: -10.700 Base-Backbone interact. energy: -0.063 local terms energy: -19.139657 where: bonds (distance) C4'-P energy: -4.127 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.647 flat angles P-C4'-P energy: -0.960 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.866667 Total energy: -48.084274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.084274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.099838 (E_RNA) where: Base-Base interactions energy: -39.340 where: short stacking energy: -16.456 Base-Backbone interact. energy: -0.088 local terms energy: -8.672122 where: bonds (distance) C4'-P energy: -3.765 bonds (distance) P-C4' energy: -3.234 flat angles C4'-P-C4' energy: -0.020 flat angles P-C4'-P energy: 0.307 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 2.027778 Total energy: -42.431798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.431798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.702929 (E_RNA) where: Base-Base interactions energy: -30.209 where: short stacking energy: -8.658 Base-Backbone interact. energy: -0.172 local terms energy: -18.321985 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -4.171 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: 2.791 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: 9, replica: 9 ===================================== Write number: 28 Temperature: 2.188889 Total energy: -26.469689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.469689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.807998 (E_RNA) where: Base-Base interactions energy: -13.756 where: short stacking energy: -7.059 Base-Backbone interact. energy: -0.234 local terms energy: -14.817782 where: bonds (distance) C4'-P energy: -5.175 bonds (distance) P-C4' energy: -5.530 flat angles C4'-P-C4' energy: -5.875 flat angles P-C4'-P energy: -1.090 tors. eta vs tors. theta energy: 2.852 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 2.350000 Total energy: -26.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.270462 (E_RNA) where: Base-Base interactions energy: -16.663 where: short stacking energy: -11.346 Base-Backbone interact. energy: -0.108 local terms energy: -12.499037 where: bonds (distance) C4'-P energy: -2.827 bonds (distance) P-C4' energy: -3.033 flat angles C4'-P-C4' energy: -3.997 flat angles P-C4'-P energy: -1.519 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -122.212036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.212036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.223010 (E_RNA) where: Base-Base interactions energy: -81.136 where: short stacking energy: -31.076 Base-Backbone interact. energy: -1.975 local terms energy: -39.112764 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 1.061111 Total energy: -116.653661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.653661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.657962 (E_RNA) where: Base-Base interactions energy: -84.632 where: short stacking energy: -35.816 Base-Backbone interact. energy: -0.725 local terms energy: -31.301024 where: bonds (distance) C4'-P energy: -4.276 bonds (distance) P-C4' energy: -7.514 flat angles C4'-P-C4' energy: -8.148 flat angles P-C4'-P energy: -4.331 tors. eta vs tors. theta energy: -7.032 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.222222 Total energy: -111.042599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.042599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.042599 (E_RNA) where: Base-Base interactions energy: -76.280 where: short stacking energy: -29.677 Base-Backbone interact. energy: -0.476 local terms energy: -34.286670 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -6.272 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.383333 Total energy: -115.266620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.266620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.266620 (E_RNA) where: Base-Base interactions energy: -82.108 where: short stacking energy: -34.231 Base-Backbone interact. energy: -0.163 local terms energy: -32.995252 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -6.173 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.544444 Total energy: -98.556010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.556010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.587491 (E_RNA) where: Base-Base interactions energy: -76.081 where: short stacking energy: -29.900 Base-Backbone interact. energy: -0.100 local terms energy: -22.406385 where: bonds (distance) C4'-P energy: -5.713 bonds (distance) P-C4' energy: -4.081 flat angles C4'-P-C4' energy: -4.802 flat angles P-C4'-P energy: -2.685 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.705556 Total energy: -50.596704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.596704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.408421 (E_RNA) where: Base-Base interactions energy: -34.235 where: short stacking energy: -18.207 Base-Backbone interact. energy: 2.226 local terms energy: -23.399662 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -3.941 flat angles C4'-P-C4' energy: -6.306 flat angles P-C4'-P energy: -3.589 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.866667 Total energy: -52.227706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.227706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.032174 (E_RNA) where: Base-Base interactions energy: -34.125 where: short stacking energy: -20.142 Base-Backbone interact. energy: -0.084 local terms energy: -20.824101 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -5.892 flat angles C4'-P-C4' energy: -7.160 flat angles P-C4'-P energy: 0.147 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 2.804 (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: 10 ===================================== Write number: 29 Temperature: 2.027778 Total energy: -25.138208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.138208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.894920 (E_RNA) where: Base-Base interactions energy: -15.166 where: short stacking energy: -10.047 Base-Backbone interact. energy: 4.228 local terms energy: -18.957471 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -7.389 flat angles C4'-P-C4' energy: -4.067 flat angles P-C4'-P energy: -2.276 tors. eta vs tors. theta energy: 2.814 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 2.188889 Total energy: -25.601707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.601707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.562781 (E_RNA) where: Base-Base interactions energy: -18.460 where: short stacking energy: -4.882 Base-Backbone interact. energy: -0.155 local terms energy: -9.947633 where: bonds (distance) C4'-P energy: -2.339 bonds (distance) P-C4' energy: -4.172 flat angles C4'-P-C4' energy: -4.577 flat angles P-C4'-P energy: -1.340 tors. eta vs tors. theta energy: 2.481 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: 10, replica: 7 ===================================== Write number: 29 Temperature: 2.350000 Total energy: -21.110984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.110984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.142285 (E_RNA) where: Base-Base interactions energy: -19.858 where: short stacking energy: -7.965 Base-Backbone interact. energy: -0.036 local terms energy: -6.248795 where: bonds (distance) C4'-P energy: -0.496 bonds (distance) P-C4' energy: -3.924 flat angles C4'-P-C4' energy: -3.913 flat angles P-C4'-P energy: 1.851 tors. eta vs tors. theta energy: 0.234 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: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -121.651252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.651252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.651252 (E_RNA) where: Base-Base interactions energy: -82.335 where: short stacking energy: -33.290 Base-Backbone interact. energy: -0.030 local terms energy: -39.286660 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -7.872 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 1.061111 Total energy: -115.932404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.932404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.959194 (E_RNA) where: Base-Base interactions energy: -83.228 where: short stacking energy: -35.957 Base-Backbone interact. energy: -0.433 local terms energy: -32.298802 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -3.795 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.222222 Total energy: -109.364362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.364362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.533600 (E_RNA) where: Base-Base interactions energy: -78.311 where: short stacking energy: -28.788 Base-Backbone interact. energy: -0.726 local terms energy: -30.496854 where: bonds (distance) C4'-P energy: -4.724 bonds (distance) P-C4' energy: -5.373 flat angles C4'-P-C4' energy: -6.475 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.383333 Total energy: -102.497823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.497823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.497823 (E_RNA) where: Base-Base interactions energy: -72.527 where: short stacking energy: -24.160 Base-Backbone interact. energy: -0.002 local terms energy: -29.968783 where: bonds (distance) C4'-P energy: -5.196 bonds (distance) P-C4' energy: -7.431 flat angles C4'-P-C4' energy: -6.029 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.544444 Total energy: -93.828845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.828845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.828845 (E_RNA) where: Base-Base interactions energy: -64.769 where: short stacking energy: -23.451 Base-Backbone interact. energy: -0.003 local terms energy: -29.056826 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -5.951 flat angles P-C4'-P energy: -0.104 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.705556 Total energy: -44.213180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.213180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.394113 (E_RNA) where: Base-Base interactions energy: -22.552 where: short stacking energy: -13.625 Base-Backbone interact. energy: 0.406 local terms energy: -23.247711 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -2.645 flat angles C4'-P-C4' energy: -2.765 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.866667 Total energy: -36.423719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.423719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.787017 (E_RNA) where: Base-Base interactions energy: -16.151 where: short stacking energy: -11.182 Base-Backbone interact. energy: -0.174 local terms energy: -22.462252 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -6.158 flat angles P-C4'-P energy: -0.680 tors. eta vs tors. theta energy: -0.725 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: 8, replica: 10 ===================================== Write number: 30 Temperature: 2.027778 Total energy: -36.286792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.286792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.767832 (E_RNA) where: Base-Base interactions energy: -18.985 where: short stacking energy: -10.084 Base-Backbone interact. energy: -0.010 local terms energy: -21.772620 where: bonds (distance) C4'-P energy: -1.560 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.159 flat angles P-C4'-P energy: -3.431 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 2.188889 Total energy: -28.627990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.627990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.035081 (E_RNA) where: Base-Base interactions energy: -21.754 where: short stacking energy: -8.019 Base-Backbone interact. energy: -0.007 local terms energy: -9.274464 where: bonds (distance) C4'-P energy: -1.205 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -4.703 flat angles P-C4'-P energy: 3.865 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 2.350000 Total energy: -26.296361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.296361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.510527 (E_RNA) where: Base-Base interactions energy: -19.657 where: short stacking energy: -5.595 Base-Backbone interact. energy: -0.204 local terms energy: -8.650138 where: bonds (distance) C4'-P energy: -2.695 bonds (distance) P-C4' energy: 0.137 flat angles C4'-P-C4' energy: -3.957 flat angles P-C4'-P energy: 0.473 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -118.015513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.015513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.082091 (E_RNA) where: Base-Base interactions energy: -86.269 where: short stacking energy: -37.420 Base-Backbone interact. energy: -0.030 local terms energy: -31.782757 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -5.583 flat angles P-C4'-P energy: -3.599 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 1.061111 Total energy: -118.301048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.301048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.371645 (E_RNA) where: Base-Base interactions energy: -82.014 where: short stacking energy: -36.406 Base-Backbone interact. energy: -1.550 local terms energy: -34.807956 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -3.566 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.222222 Total energy: -109.454463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.454463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.512105 (E_RNA) where: Base-Base interactions energy: -71.646 where: short stacking energy: -27.629 Base-Backbone interact. energy: -1.650 local terms energy: -36.216415 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -8.365 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.383333 Total energy: -99.465289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.465289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.714314 (E_RNA) where: Base-Base interactions energy: -70.890 where: short stacking energy: -30.247 Base-Backbone interact. energy: -0.002 local terms energy: -28.822492 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -3.889 flat angles C4'-P-C4' energy: -7.588 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.544444 Total energy: -91.948976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.948976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.005423 (E_RNA) where: Base-Base interactions energy: -62.832 where: short stacking energy: -26.359 Base-Backbone interact. energy: -0.003 local terms energy: -29.170508 where: bonds (distance) C4'-P energy: -4.301 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -5.707 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.705556 Total energy: -69.512812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.512812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.757411 (E_RNA) where: Base-Base interactions energy: -47.152 where: short stacking energy: -18.905 Base-Backbone interact. energy: -0.056 local terms energy: -22.549895 where: bonds (distance) C4'-P energy: -0.587 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.866667 Total energy: -37.848639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.848639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.141879 (E_RNA) where: Base-Base interactions energy: -21.510 where: short stacking energy: -8.952 Base-Backbone interact. energy: 0.249 local terms energy: -17.880934 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -4.324 flat angles C4'-P-C4' energy: -5.962 flat angles P-C4'-P energy: 2.969 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 2.027778 Total energy: -28.401413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.401413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.295570 (E_RNA) where: Base-Base interactions energy: -14.584 where: short stacking energy: -9.370 Base-Backbone interact. energy: -0.023 local terms energy: -17.688119 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -3.581 flat angles P-C4'-P energy: -1.598 tors. eta vs tors. theta energy: 1.144 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 2.188889 Total energy: -32.871594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.871594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.804409 (E_RNA) where: Base-Base interactions energy: -26.891 where: short stacking energy: -7.655 Base-Backbone interact. energy: -0.626 local terms energy: -8.287022 where: bonds (distance) C4'-P energy: -2.889 bonds (distance) P-C4' energy: -2.228 flat angles C4'-P-C4' energy: -1.922 flat angles P-C4'-P energy: 1.022 tors. eta vs tors. theta energy: -2.269 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 2.350000 Total energy: -32.753303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.753303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.006270 (E_RNA) where: Base-Base interactions energy: -19.510 where: short stacking energy: -5.308 Base-Backbone interact. energy: -0.004 local terms energy: -15.492304 where: bonds (distance) C4'-P energy: 1.078 bonds (distance) P-C4' energy: -2.187 flat angles C4'-P-C4' energy: -6.296 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -121.318036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.318036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.318036 (E_RNA) where: Base-Base interactions energy: -84.249 where: short stacking energy: -35.014 Base-Backbone interact. energy: -0.130 local terms energy: -36.939059 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -8.637 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 1.061111 Total energy: -115.551736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.551736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.551736 (E_RNA) where: Base-Base interactions energy: -83.420 where: short stacking energy: -35.503 Base-Backbone interact. energy: -0.006 local terms energy: -32.126425 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -5.945 flat angles C4'-P-C4' energy: -8.497 flat angles P-C4'-P energy: -2.383 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.222222 Total energy: -113.510778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.510778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.510778 (E_RNA) where: Base-Base interactions energy: -81.714 where: short stacking energy: -33.967 Base-Backbone interact. energy: -0.203 local terms energy: -31.593764 where: bonds (distance) C4'-P energy: -5.704 bonds (distance) P-C4' energy: -5.619 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -3.120 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.383333 Total energy: -105.373588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.373588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.397513 (E_RNA) where: Base-Base interactions energy: -71.817 where: short stacking energy: -26.062 Base-Backbone interact. energy: -1.221 local terms energy: -32.359908 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -6.460 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.544444 Total energy: -96.996162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.996162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.145065 (E_RNA) where: Base-Base interactions energy: -74.707 where: short stacking energy: -28.851 Base-Backbone interact. energy: 1.873 local terms energy: -24.311274 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -5.110 flat angles P-C4'-P energy: 2.711 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.705556 Total energy: -29.286381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.286381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.733878 (E_RNA) where: Base-Base interactions energy: -23.724 where: short stacking energy: -16.609 Base-Backbone interact. energy: 7.256 local terms energy: -15.265441 where: bonds (distance) C4'-P energy: -4.678 bonds (distance) P-C4' energy: -0.616 flat angles C4'-P-C4' energy: -5.655 flat angles P-C4'-P energy: -3.556 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.866667 Total energy: -39.005053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.005053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.351816 (E_RNA) where: Base-Base interactions energy: -18.909 where: short stacking energy: -14.199 Base-Backbone interact. energy: 0.233 local terms energy: -21.676006 where: bonds (distance) C4'-P energy: -3.316 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -4.842 flat angles P-C4'-P energy: -2.364 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 2.027778 Total energy: -30.356269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.356269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.175368 (E_RNA) where: Base-Base interactions energy: -10.323 where: short stacking energy: -7.100 Base-Backbone interact. energy: -0.006 local terms energy: -22.845964 where: bonds (distance) C4'-P energy: -4.284 bonds (distance) P-C4' energy: -6.883 flat angles C4'-P-C4' energy: -7.248 flat angles P-C4'-P energy: -2.198 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 2.188889 Total energy: -26.354716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.354716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.207675 (E_RNA) where: Base-Base interactions energy: -16.248 where: short stacking energy: -12.768 Base-Backbone interact. energy: -0.154 local terms energy: -13.805357 where: bonds (distance) C4'-P energy: -1.255 bonds (distance) P-C4' energy: -3.670 flat angles C4'-P-C4' energy: -6.997 flat angles P-C4'-P energy: -2.218 tors. eta vs tors. theta energy: 0.334 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 2.350000 Total energy: -23.079361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.079361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.743602 (E_RNA) where: Base-Base interactions energy: -11.054 where: short stacking energy: -6.148 Base-Backbone interact. energy: 1.070 local terms energy: -15.759920 where: bonds (distance) C4'-P energy: -4.346 bonds (distance) P-C4' energy: -1.029 flat angles C4'-P-C4' energy: -5.551 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: 0.638 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -122.655015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.655015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.661805 (E_RNA) where: Base-Base interactions energy: -83.658 where: short stacking energy: -34.598 Base-Backbone interact. energy: -1.186 local terms energy: -37.818440 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -7.494 flat angles C4'-P-C4' energy: -6.634 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 1.061111 Total energy: -117.440563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.440563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.440563 (E_RNA) where: Base-Base interactions energy: -79.828 where: short stacking energy: -36.884 Base-Backbone interact. energy: -0.049 local terms energy: -37.563277 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -9.250 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.222222 Total energy: -110.498155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.498155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.498155 (E_RNA) where: Base-Base interactions energy: -77.599 where: short stacking energy: -28.796 Base-Backbone interact. energy: -0.547 local terms energy: -32.352059 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.125 flat angles P-C4'-P energy: -1.781 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.383333 Total energy: -104.931825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.931825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.003756 (E_RNA) where: Base-Base interactions energy: -76.144 where: short stacking energy: -28.699 Base-Backbone interact. energy: -1.236 local terms energy: -27.624106 where: bonds (distance) C4'-P energy: -1.598 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.544444 Total energy: -102.749915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.749915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.749915 (E_RNA) where: Base-Base interactions energy: -70.351 where: short stacking energy: -27.436 Base-Backbone interact. energy: -1.170 local terms energy: -31.228664 where: bonds (distance) C4'-P energy: -6.098 bonds (distance) P-C4' energy: -7.095 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -3.895 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.705556 Total energy: -50.382451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.382451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.587216 (E_RNA) where: Base-Base interactions energy: -39.577 where: short stacking energy: -12.872 Base-Backbone interact. energy: -0.132 local terms energy: -13.878040 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -3.346 flat angles P-C4'-P energy: 2.118 tors. eta vs tors. theta energy: 0.391 Dist. restrs. and SS energy: 3.205 (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: 7 ===================================== Write number: 33 Temperature: 1.866667 Total energy: -33.316972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.316972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.399262 (E_RNA) where: Base-Base interactions energy: -15.476 where: short stacking energy: -4.248 Base-Backbone interact. energy: -0.257 local terms energy: -22.666496 where: bonds (distance) C4'-P energy: -4.811 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.172 flat angles P-C4'-P energy: -3.385 tors. eta vs tors. theta energy: 0.792 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 2.027778 Total energy: -57.955956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.955956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.041775 (E_RNA) where: Base-Base interactions energy: -45.968 where: short stacking energy: -13.511 Base-Backbone interact. energy: -0.176 local terms energy: -11.897329 where: bonds (distance) C4'-P energy: -4.168 bonds (distance) P-C4' energy: -1.648 flat angles C4'-P-C4' energy: -5.833 flat angles P-C4'-P energy: -0.341 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 2.188889 Total energy: -31.992996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.992996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.333815 (E_RNA) where: Base-Base interactions energy: -20.912 where: short stacking energy: -10.641 Base-Backbone interact. energy: -0.002 local terms energy: -12.419526 where: bonds (distance) C4'-P energy: -4.745 bonds (distance) P-C4' energy: -2.520 flat angles C4'-P-C4' energy: -4.923 flat angles P-C4'-P energy: -2.411 tors. eta vs tors. theta energy: 2.178 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 2.350000 Total energy: -21.324832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.324832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.664584 (E_RNA) where: Base-Base interactions energy: -6.189 where: short stacking energy: -3.931 Base-Backbone interact. energy: -0.202 local terms energy: -19.273946 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -3.069 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: 1.093 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: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -121.673661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.673661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.673661 (E_RNA) where: Base-Base interactions energy: -86.779 where: short stacking energy: -38.015 Base-Backbone interact. energy: -0.002 local terms energy: -34.893069 where: bonds (distance) C4'-P energy: -8.043 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 1.061111 Total energy: -120.354663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.354663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.357284 (E_RNA) where: Base-Base interactions energy: -86.308 where: short stacking energy: -35.649 Base-Backbone interact. energy: -0.739 local terms energy: -33.310392 where: bonds (distance) C4'-P energy: -5.518 bonds (distance) P-C4' energy: -7.789 flat angles C4'-P-C4' energy: -7.090 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.222222 Total energy: -110.090189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.090189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.144567 (E_RNA) where: Base-Base interactions energy: -75.456 where: short stacking energy: -34.561 Base-Backbone interact. energy: -0.568 local terms energy: -34.120019 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -3.569 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.383333 Total energy: -98.032779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.032779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.042173 (E_RNA) where: Base-Base interactions energy: -71.260 where: short stacking energy: -24.468 Base-Backbone interact. energy: -0.511 local terms energy: -26.271102 where: bonds (distance) C4'-P energy: -2.654 bonds (distance) P-C4' energy: -5.501 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.544444 Total energy: -94.462748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.462748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.463714 (E_RNA) where: Base-Base interactions energy: -68.283 where: short stacking energy: -24.123 Base-Backbone interact. energy: -1.472 local terms energy: -24.707798 where: bonds (distance) C4'-P energy: -2.802 bonds (distance) P-C4' energy: -5.088 flat angles C4'-P-C4' energy: -7.430 flat angles P-C4'-P energy: -4.015 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.705556 Total energy: -93.885639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.885639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.209135 (E_RNA) where: Base-Base interactions energy: -60.206 where: short stacking energy: -22.726 Base-Backbone interact. energy: -0.000 local terms energy: -34.002999 where: bonds (distance) C4'-P energy: -4.749 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.866667 Total energy: -61.493998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.493998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.757137 (E_RNA) where: Base-Base interactions energy: -41.865 where: short stacking energy: -20.102 Base-Backbone interact. energy: -0.230 local terms energy: -21.662141 where: bonds (distance) C4'-P energy: -5.332 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -6.334 flat angles P-C4'-P energy: -2.441 tors. eta vs tors. theta energy: -0.887 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 2.027778 Total energy: -42.025814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.025814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.327613 (E_RNA) where: Base-Base interactions energy: -26.873 where: short stacking energy: -11.690 Base-Backbone interact. energy: -0.045 local terms energy: -16.410063 where: bonds (distance) C4'-P energy: -6.176 bonds (distance) P-C4' energy: -5.389 flat angles C4'-P-C4' energy: -3.646 flat angles P-C4'-P energy: -2.420 tors. eta vs tors. theta energy: 1.221 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 2.188889 Total energy: -23.069506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.069506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.017198 (E_RNA) where: Base-Base interactions energy: -21.296 where: short stacking energy: -14.998 Base-Backbone interact. energy: 1.289 local terms energy: -10.010555 where: bonds (distance) C4'-P energy: 0.554 bonds (distance) P-C4' energy: -6.117 flat angles C4'-P-C4' energy: -2.538 flat angles P-C4'-P energy: -2.211 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 2.350000 Total energy: -25.770881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.770881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.608923 (E_RNA) where: Base-Base interactions energy: -17.789 where: short stacking energy: -9.241 Base-Backbone interact. energy: -0.466 local terms energy: -17.354149 where: bonds (distance) C4'-P energy: -4.330 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -4.599 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: 2.652 Dist. restrs. and SS energy: 9.838 (S_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: -123.740202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.740202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.740202 (E_RNA) where: Base-Base interactions energy: -85.236 where: short stacking energy: -32.907 Base-Backbone interact. energy: -0.604 local terms energy: -37.900257 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.674 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 1.061111 Total energy: -117.130112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.130112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.159702 (E_RNA) where: Base-Base interactions energy: -85.819 where: short stacking energy: -35.117 Base-Backbone interact. energy: -0.116 local terms energy: -31.224378 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -6.033 flat angles C4'-P-C4' energy: -4.794 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.222222 Total energy: -115.644366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.644366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.644971 (E_RNA) where: Base-Base interactions energy: -77.407 where: short stacking energy: -29.821 Base-Backbone interact. energy: -0.552 local terms energy: -37.685917 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.383333 Total energy: -106.673305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.673305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.726623 (E_RNA) where: Base-Base interactions energy: -73.165 where: short stacking energy: -27.731 Base-Backbone interact. energy: -0.046 local terms energy: -33.514824 where: bonds (distance) C4'-P energy: -7.612 bonds (distance) P-C4' energy: -5.392 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.544444 Total energy: -98.830861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.830861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.830861 (E_RNA) where: Base-Base interactions energy: -68.565 where: short stacking energy: -28.675 Base-Backbone interact. energy: -0.075 local terms energy: -30.190860 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -6.146 flat angles C4'-P-C4' energy: -6.641 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.705556 Total energy: -88.172306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.172306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.172554 (E_RNA) where: Base-Base interactions energy: -65.509 where: short stacking energy: -21.489 Base-Backbone interact. energy: -0.304 local terms energy: -22.359388 where: bonds (distance) C4'-P energy: -4.772 bonds (distance) P-C4' energy: -6.153 flat angles C4'-P-C4' energy: -5.853 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.866667 Total energy: -95.887226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.887226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.924983 (E_RNA) where: Base-Base interactions energy: -70.424 where: short stacking energy: -23.822 Base-Backbone interact. energy: -0.255 local terms energy: -25.246051 where: bonds (distance) C4'-P energy: -5.804 bonds (distance) P-C4' energy: -3.467 flat angles C4'-P-C4' energy: -5.433 flat angles P-C4'-P energy: -3.010 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 2.027778 Total energy: -34.121473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.121473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.110684 (E_RNA) where: Base-Base interactions energy: -21.823 where: short stacking energy: -7.809 Base-Backbone interact. energy: 0.569 local terms energy: -15.857039 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -2.680 flat angles P-C4'-P energy: -3.628 tors. eta vs tors. theta energy: 3.452 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 2.188889 Total energy: -25.729009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.729009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.007185 (E_RNA) where: Base-Base interactions energy: -16.392 where: short stacking energy: -16.392 Base-Backbone interact. energy: -0.000 local terms energy: -19.614828 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -5.339 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: 4.000 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 10.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 2.350000 Total energy: -24.786211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.786211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.140347 (E_RNA) where: Base-Base interactions energy: -16.637 where: short stacking energy: -9.757 Base-Backbone interact. energy: -0.462 local terms energy: -15.040830 where: bonds (distance) C4'-P energy: -0.405 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -1.095 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: 0.294 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: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -118.074993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.074993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.074993 (E_RNA) where: Base-Base interactions energy: -83.218 where: short stacking energy: -35.586 Base-Backbone interact. energy: -0.033 local terms energy: -34.824741 where: bonds (distance) C4'-P energy: -5.854 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 1.061111 Total energy: -112.214617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.214617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.222414 (E_RNA) where: Base-Base interactions energy: -78.630 where: short stacking energy: -29.778 Base-Backbone interact. energy: -0.880 local terms energy: -32.712357 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -6.321 flat angles C4'-P-C4' energy: -7.931 flat angles P-C4'-P energy: -3.181 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.222222 Total energy: -109.159374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.159374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.310070 (E_RNA) where: Base-Base interactions energy: -76.045 where: short stacking energy: -34.335 Base-Backbone interact. energy: 1.052 local terms energy: -34.316227 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -4.161 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.383333 Total energy: -105.673055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.673055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.688507 (E_RNA) where: Base-Base interactions energy: -74.393 where: short stacking energy: -28.992 Base-Backbone interact. energy: -0.001 local terms energy: -31.294872 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -5.197 flat angles P-C4'-P energy: -3.193 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.544444 Total energy: -96.798945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.798945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.798945 (E_RNA) where: Base-Base interactions energy: -75.617 where: short stacking energy: -28.024 Base-Backbone interact. energy: -0.289 local terms energy: -20.893124 where: bonds (distance) C4'-P energy: -2.596 bonds (distance) P-C4' energy: -5.925 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -2.463 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.705556 Total energy: -94.796363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.796363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.800926 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -28.071 Base-Backbone interact. energy: -0.014 local terms energy: -31.851933 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -6.365 flat angles C4'-P-C4' energy: -5.948 flat angles P-C4'-P energy: -4.502 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.866667 Total energy: -41.282185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.282185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.766741 (E_RNA) where: Base-Base interactions energy: -24.211 where: short stacking energy: -9.798 Base-Backbone interact. energy: -0.052 local terms energy: -17.503653 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -3.566 flat angles P-C4'-P energy: -0.095 tors. eta vs tors. theta energy: -0.306 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 2.027778 Total energy: -30.665736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.665736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.567656 (E_RNA) where: Base-Base interactions energy: -17.771 where: short stacking energy: -11.026 Base-Backbone interact. energy: -0.123 local terms energy: -14.674495 where: bonds (distance) C4'-P energy: -5.573 bonds (distance) P-C4' energy: -3.490 flat angles C4'-P-C4' energy: -2.623 flat angles P-C4'-P energy: -3.146 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 2.188889 Total energy: -27.719419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.719419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.714587 (E_RNA) where: Base-Base interactions energy: -24.885 where: short stacking energy: -10.413 Base-Backbone interact. energy: -0.138 local terms energy: -5.690651 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -6.119 flat angles C4'-P-C4' energy: -0.478 flat angles P-C4'-P energy: 4.824 tors. eta vs tors. theta energy: 2.135 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: 10, replica: 1 ===================================== Write number: 36 Temperature: 2.350000 Total energy: -21.363261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.363261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.625369 (E_RNA) where: Base-Base interactions energy: -11.026 where: short stacking energy: -9.168 Base-Backbone interact. energy: -0.063 local terms energy: -18.536697 where: bonds (distance) C4'-P energy: -4.762 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: 0.811 flat angles P-C4'-P energy: -2.949 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -119.161826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.161826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.200112 (E_RNA) where: Base-Base interactions energy: -83.490 where: short stacking energy: -35.655 Base-Backbone interact. energy: -0.013 local terms energy: -35.697239 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -5.643 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 1.061111 Total energy: -118.327615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.327615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.327615 (E_RNA) where: Base-Base interactions energy: -83.386 where: short stacking energy: -36.095 Base-Backbone interact. energy: -0.135 local terms energy: -34.806456 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.093 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.222222 Total energy: -108.378161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.378161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.432830 (E_RNA) where: Base-Base interactions energy: -75.999 where: short stacking energy: -31.538 Base-Backbone interact. energy: -0.810 local terms energy: -31.623189 where: bonds (distance) C4'-P energy: -6.577 bonds (distance) P-C4' energy: -6.558 flat angles C4'-P-C4' energy: -6.944 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.383333 Total energy: -107.356963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.356963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.356963 (E_RNA) where: Base-Base interactions energy: -73.478 where: short stacking energy: -29.778 Base-Backbone interact. energy: -0.053 local terms energy: -33.826916 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.882 flat angles C4'-P-C4' energy: -5.956 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.544444 Total energy: -82.404729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.404729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.578532 (E_RNA) where: Base-Base interactions energy: -57.995 where: short stacking energy: -20.920 Base-Backbone interact. energy: -0.303 local terms energy: -24.280274 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -6.463 flat angles C4'-P-C4' energy: -6.258 flat angles P-C4'-P energy: -1.685 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.705556 Total energy: -85.641742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.641742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.844039 (E_RNA) where: Base-Base interactions energy: -64.040 where: short stacking energy: -30.370 Base-Backbone interact. energy: -1.467 local terms energy: -20.337296 where: bonds (distance) C4'-P energy: -0.575 bonds (distance) P-C4' energy: -7.088 flat angles C4'-P-C4' energy: -4.466 flat angles P-C4'-P energy: -2.281 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.866667 Total energy: -33.643784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.643784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.491874 (E_RNA) where: Base-Base interactions energy: -14.616 where: short stacking energy: -13.086 Base-Backbone interact. energy: -0.086 local terms energy: -25.789460 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -0.354 tors. eta vs tors. theta energy: -2.423 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: 8, replica: 9 ===================================== Write number: 37 Temperature: 2.027778 Total energy: -29.747098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.747098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.610591 (E_RNA) where: Base-Base interactions energy: -15.598 where: short stacking energy: -7.722 Base-Backbone interact. energy: -0.099 local terms energy: -19.912986 where: bonds (distance) C4'-P energy: -1.585 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.964 flat angles P-C4'-P energy: -3.122 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 2.188889 Total energy: -45.285300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.285300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.083004 (E_RNA) where: Base-Base interactions energy: -28.083 where: short stacking energy: -16.642 Base-Backbone interact. energy: -0.119 local terms energy: -18.880680 where: bonds (distance) C4'-P energy: -1.156 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -4.920 flat angles P-C4'-P energy: -3.067 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 2.350000 Total energy: -19.707714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.707714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -23.697826 (E_RNA) where: Base-Base interactions energy: -8.404 where: short stacking energy: -8.038 Base-Backbone interact. energy: -0.093 local terms energy: -15.200719 where: bonds (distance) C4'-P energy: -4.749 bonds (distance) P-C4' energy: -6.352 flat angles C4'-P-C4' energy: -8.567 flat angles P-C4'-P energy: -0.338 tors. eta vs tors. theta energy: 4.805 Dist. restrs. and SS energy: 3.990 (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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -123.028030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.028030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.028030 (E_RNA) where: Base-Base interactions energy: -82.702 where: short stacking energy: -33.660 Base-Backbone interact. energy: -1.592 local terms energy: -38.733832 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -6.579 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 1.061111 Total energy: -114.342409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.342409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.382724 (E_RNA) where: Base-Base interactions energy: -80.039 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.004 local terms energy: -34.340193 where: bonds (distance) C4'-P energy: -5.862 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: -3.333 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.222222 Total energy: -110.996153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.996153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.141431 (E_RNA) where: Base-Base interactions energy: -79.015 where: short stacking energy: -35.098 Base-Backbone interact. energy: -0.009 local terms energy: -32.118202 where: bonds (distance) C4'-P energy: -4.074 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -8.631 flat angles P-C4'-P energy: -3.106 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.383333 Total energy: -105.136242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.136242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.136701 (E_RNA) where: Base-Base interactions energy: -75.493 where: short stacking energy: -29.784 Base-Backbone interact. energy: -0.233 local terms energy: -29.410375 where: bonds (distance) C4'-P energy: -5.262 bonds (distance) P-C4' energy: -8.252 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.544444 Total energy: -98.477952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.477952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.477952 (E_RNA) where: Base-Base interactions energy: -65.967 where: short stacking energy: -24.379 Base-Backbone interact. energy: -0.964 local terms energy: -31.547245 where: bonds (distance) C4'-P energy: -6.064 bonds (distance) P-C4' energy: -8.007 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.705556 Total energy: -55.543136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.543136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.944278 (E_RNA) where: Base-Base interactions energy: -38.110 where: short stacking energy: -9.893 Base-Backbone interact. energy: -0.191 local terms energy: -17.643424 where: bonds (distance) C4'-P energy: -1.895 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.690 flat angles P-C4'-P energy: -3.196 tors. eta vs tors. theta energy: 1.542 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.866667 Total energy: -39.126151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.126151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.692052 (E_RNA) where: Base-Base interactions energy: -25.148 where: short stacking energy: -21.327 Base-Backbone interact. energy: -0.604 local terms energy: -19.940040 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -3.200 flat angles C4'-P-C4' energy: -4.998 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 2.027778 Total energy: -33.549369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.549369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.089909 (E_RNA) where: Base-Base interactions energy: -17.890 where: short stacking energy: -10.100 Base-Backbone interact. energy: -0.123 local terms energy: -22.076936 where: bonds (distance) C4'-P energy: -2.355 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -5.325 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -0.090 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: 9, replica: 1 ===================================== Write number: 38 Temperature: 2.188889 Total energy: -26.088411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.088411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.260169 (E_RNA) where: Base-Base interactions energy: -9.979 where: short stacking energy: -5.772 Base-Backbone interact. energy: -0.108 local terms energy: -19.172552 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -4.849 flat angles C4'-P-C4' energy: -6.311 flat angles P-C4'-P energy: -2.841 tors. eta vs tors. theta energy: 2.806 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 2.350000 Total energy: -39.965707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.965707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.266426 (E_RNA) where: Base-Base interactions energy: -25.833 where: short stacking energy: -6.681 Base-Backbone interact. energy: -0.080 local terms energy: -14.352455 where: bonds (distance) C4'-P energy: -7.819 bonds (distance) P-C4' energy: -5.998 flat angles C4'-P-C4' energy: -4.254 flat angles P-C4'-P energy: 2.413 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -124.150852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.150852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.150852 (E_RNA) where: Base-Base interactions energy: -87.031 where: short stacking energy: -36.669 Base-Backbone interact. energy: -0.685 local terms energy: -36.434850 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -6.610 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 1.061111 Total energy: -117.587992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.587992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.625607 (E_RNA) where: Base-Base interactions energy: -77.368 where: short stacking energy: -34.281 Base-Backbone interact. energy: -0.555 local terms energy: -39.702774 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -8.723 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.222222 Total energy: -110.201367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.201367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.201367 (E_RNA) where: Base-Base interactions energy: -76.219 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.005 local terms energy: -33.977484 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.383333 Total energy: -106.348493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.348493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.348493 (E_RNA) where: Base-Base interactions energy: -72.023 where: short stacking energy: -31.789 Base-Backbone interact. energy: 0.352 local terms energy: -34.677573 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.873 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.544444 Total energy: -96.241317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.241317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.418825 (E_RNA) where: Base-Base interactions energy: -71.156 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.000 local terms energy: -25.263097 where: bonds (distance) C4'-P energy: -1.034 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -5.044 flat angles P-C4'-P energy: -3.084 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.705556 Total energy: -70.123443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.123443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.721399 (E_RNA) where: Base-Base interactions energy: -48.928 where: short stacking energy: -16.801 Base-Backbone interact. energy: 1.214 local terms energy: -23.007918 where: bonds (distance) C4'-P energy: -4.313 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -3.787 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.866667 Total energy: -47.340262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.340262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.466110 (E_RNA) where: Base-Base interactions energy: -32.677 where: short stacking energy: -14.370 Base-Backbone interact. energy: 0.514 local terms energy: -18.302943 where: bonds (distance) C4'-P energy: -3.656 bonds (distance) P-C4' energy: -5.411 flat angles C4'-P-C4' energy: -6.602 flat angles P-C4'-P energy: 0.235 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 2.027778 Total energy: -31.803256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.803256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.130572 (E_RNA) where: Base-Base interactions energy: -19.836 where: short stacking energy: -8.431 Base-Backbone interact. energy: -0.019 local terms energy: -15.276214 where: bonds (distance) C4'-P energy: -3.452 bonds (distance) P-C4' energy: -7.860 flat angles C4'-P-C4' energy: -2.557 flat angles P-C4'-P energy: -2.879 tors. eta vs tors. theta energy: 1.473 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 2.188889 Total energy: -30.277370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.277370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.141164 (E_RNA) where: Base-Base interactions energy: -16.795 where: short stacking energy: -10.256 Base-Backbone interact. energy: -0.007 local terms energy: -18.339252 where: bonds (distance) C4'-P energy: -2.219 bonds (distance) P-C4' energy: -6.238 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: 1.004 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 2.350000 Total energy: -34.639935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.639935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.978062 (E_RNA) where: Base-Base interactions energy: -16.032 where: short stacking energy: -8.330 Base-Backbone interact. energy: -0.136 local terms energy: -22.809732 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -6.706 flat angles C4'-P-C4' energy: -3.920 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: 1.502 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: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -123.214044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.214044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.224854 (E_RNA) where: Base-Base interactions energy: -86.004 where: short stacking energy: -35.240 Base-Backbone interact. energy: -0.219 local terms energy: -37.002483 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.225 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 1.061111 Total energy: -117.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.491181 (E_RNA) where: Base-Base interactions energy: -79.222 where: short stacking energy: -32.227 Base-Backbone interact. energy: -0.887 local terms energy: -37.382839 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.737 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.222222 Total energy: -114.692688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.692688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.703772 (E_RNA) where: Base-Base interactions energy: -82.077 where: short stacking energy: -33.058 Base-Backbone interact. energy: -1.340 local terms energy: -31.286842 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -2.751 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.383333 Total energy: -104.630406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.630406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.648574 (E_RNA) where: Base-Base interactions energy: -73.578 where: short stacking energy: -33.099 Base-Backbone interact. energy: -0.237 local terms energy: -30.834021 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -6.653 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.544444 Total energy: -91.828418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.828418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.846310 (E_RNA) where: Base-Base interactions energy: -66.785 where: short stacking energy: -26.737 Base-Backbone interact. energy: -0.044 local terms energy: -25.017614 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -6.116 flat angles C4'-P-C4' energy: -6.408 flat angles P-C4'-P energy: -3.482 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.705556 Total energy: -40.894777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.894777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.386560 (E_RNA) where: Base-Base interactions energy: -33.415 where: short stacking energy: -16.750 Base-Backbone interact. energy: -0.075 local terms energy: -7.896126 where: bonds (distance) C4'-P energy: -2.215 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -6.324 flat angles P-C4'-P energy: 5.756 tors. eta vs tors. theta energy: 2.858 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.866667 Total energy: -44.616888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.616888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.547807 (E_RNA) where: Base-Base interactions energy: -30.667 where: short stacking energy: -9.922 Base-Backbone interact. energy: -0.109 local terms energy: -17.771262 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -5.931 flat angles C4'-P-C4' energy: -0.162 flat angles P-C4'-P energy: -2.424 tors. eta vs tors. theta energy: -0.574 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: 8, replica: 7 ===================================== Write number: 40 Temperature: 2.027778 Total energy: -39.049540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.049540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.661528 (E_RNA) where: Base-Base interactions energy: -20.005 where: short stacking energy: -9.099 Base-Backbone interact. energy: -0.164 local terms energy: -22.491862 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -6.933 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -1.801 tors. eta vs tors. theta energy: 0.258 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 2.188889 Total energy: -29.094842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.094842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.475100 (E_RNA) where: Base-Base interactions energy: -18.058 where: short stacking energy: -8.485 Base-Backbone interact. energy: 1.429 local terms energy: -15.846642 where: bonds (distance) C4'-P energy: -5.705 bonds (distance) P-C4' energy: -5.509 flat angles C4'-P-C4' energy: -1.896 flat angles P-C4'-P energy: -1.799 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 2.350000 Total energy: -27.084679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.084679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.424595 (E_RNA) where: Base-Base interactions energy: -12.999 where: short stacking energy: 0.234 Base-Backbone interact. energy: -0.103 local terms energy: -14.322475 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -1.170 flat angles P-C4'-P energy: -1.974 tors. eta vs tors. theta energy: 3.527 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -116.901468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.901468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.984059 (E_RNA) where: Base-Base interactions energy: -80.462 where: short stacking energy: -39.528 Base-Backbone interact. energy: -0.005 local terms energy: -36.517548 where: bonds (distance) C4'-P energy: -9.074 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.678 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 1.061111 Total energy: -119.251906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.251906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.251906 (E_RNA) where: Base-Base interactions energy: -81.494 where: short stacking energy: -34.851 Base-Backbone interact. energy: -0.054 local terms energy: -37.703531 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.912 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.222222 Total energy: -108.089495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.089495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.089495 (E_RNA) where: Base-Base interactions energy: -77.721 where: short stacking energy: -27.912 Base-Backbone interact. energy: -0.100 local terms energy: -30.268331 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -7.165 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.383333 Total energy: -101.626993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.626993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.626993 (E_RNA) where: Base-Base interactions energy: -73.305 where: short stacking energy: -28.527 Base-Backbone interact. energy: -0.296 local terms energy: -28.026024 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -4.188 flat angles C4'-P-C4' energy: -5.876 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.544444 Total energy: -98.960871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.960871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.993802 (E_RNA) where: Base-Base interactions energy: -75.659 where: short stacking energy: -32.347 Base-Backbone interact. energy: -0.644 local terms energy: -22.691353 where: bonds (distance) C4'-P energy: -2.830 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -2.268 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.705556 Total energy: -96.225519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.225519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.299601 (E_RNA) where: Base-Base interactions energy: -70.129 where: short stacking energy: -32.248 Base-Backbone interact. energy: -0.619 local terms energy: -25.551027 where: bonds (distance) C4'-P energy: -3.399 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -0.710 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.866667 Total energy: -39.096448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.096448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.932720 (E_RNA) where: Base-Base interactions energy: -22.066 where: short stacking energy: -8.094 Base-Backbone interact. energy: -0.001 local terms energy: -18.865377 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -3.213 flat angles P-C4'-P energy: -2.728 tors. eta vs tors. theta energy: 3.783 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 2.027778 Total energy: -32.990575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.990575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.434866 (E_RNA) where: Base-Base interactions energy: -18.658 where: short stacking energy: -11.182 Base-Backbone interact. energy: -0.094 local terms energy: -16.683208 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -4.391 flat angles C4'-P-C4' energy: -0.231 flat angles P-C4'-P energy: -2.785 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 2.188889 Total energy: -27.417085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.417085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.945621 (E_RNA) where: Base-Base interactions energy: -18.822 where: short stacking energy: -9.699 Base-Backbone interact. energy: 1.625 local terms energy: -11.748508 where: bonds (distance) C4'-P energy: -3.788 bonds (distance) P-C4' energy: -5.808 flat angles C4'-P-C4' energy: -1.723 flat angles P-C4'-P energy: -1.260 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 2.350000 Total energy: -30.753954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.753954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.224582 (E_RNA) where: Base-Base interactions energy: -29.360 where: short stacking energy: -17.159 Base-Backbone interact. energy: -0.044 local terms energy: -3.820510 where: bonds (distance) C4'-P energy: 1.558 bonds (distance) P-C4' energy: -2.511 flat angles C4'-P-C4' energy: 1.808 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: 0.419 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -121.869691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.869691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.869691 (E_RNA) where: Base-Base interactions energy: -82.610 where: short stacking energy: -33.000 Base-Backbone interact. energy: -0.486 local terms energy: -38.773553 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.980 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 1.061111 Total energy: -123.183412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.183412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.191727 (E_RNA) where: Base-Base interactions energy: -86.869 where: short stacking energy: -34.325 Base-Backbone interact. energy: -1.774 local terms energy: -34.549021 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -5.549 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.222222 Total energy: -109.208767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.208767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.210194 (E_RNA) where: Base-Base interactions energy: -79.058 where: short stacking energy: -32.242 Base-Backbone interact. energy: -0.000 local terms energy: -30.151724 where: bonds (distance) C4'-P energy: -5.315 bonds (distance) P-C4' energy: -6.352 flat angles C4'-P-C4' energy: -8.256 flat angles P-C4'-P energy: -3.198 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.383333 Total energy: -99.180329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.180329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.259754 (E_RNA) where: Base-Base interactions energy: -72.478 where: short stacking energy: -30.244 Base-Backbone interact. energy: -0.095 local terms energy: -26.686899 where: bonds (distance) C4'-P energy: -7.683 bonds (distance) P-C4' energy: -6.154 flat angles C4'-P-C4' energy: -3.181 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.544444 Total energy: -101.560864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.560864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.614686 (E_RNA) where: Base-Base interactions energy: -69.063 where: short stacking energy: -28.478 Base-Backbone interact. energy: -0.009 local terms energy: -32.542955 where: bonds (distance) C4'-P energy: -7.687 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.059 flat angles P-C4'-P energy: -3.824 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.705556 Total energy: -47.824946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.824946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.560411 (E_RNA) where: Base-Base interactions energy: -25.814 where: short stacking energy: -20.800 Base-Backbone interact. energy: -0.000 local terms energy: -26.746497 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -6.175 flat angles C4'-P-C4' energy: -3.823 flat angles P-C4'-P energy: -2.470 tors. eta vs tors. theta energy: -6.815 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: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.866667 Total energy: -51.403822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.403822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.010827 (E_RNA) where: Base-Base interactions energy: -31.779 where: short stacking energy: -13.048 Base-Backbone interact. energy: -0.153 local terms energy: -21.079183 where: bonds (distance) C4'-P energy: -5.393 bonds (distance) P-C4' energy: -5.070 flat angles C4'-P-C4' energy: -5.956 flat angles P-C4'-P energy: -1.447 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 2.027778 Total energy: -30.604999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.604999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.589175 (E_RNA) where: Base-Base interactions energy: -22.015 where: short stacking energy: -14.306 Base-Backbone interact. energy: 1.672 local terms energy: -13.245766 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -3.718 flat angles C4'-P-C4' energy: -2.985 flat angles P-C4'-P energy: -2.173 tors. eta vs tors. theta energy: 2.807 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 2.188889 Total energy: -23.937876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.937876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.682559 (E_RNA) where: Base-Base interactions energy: -12.750 where: short stacking energy: -4.007 Base-Backbone interact. energy: -0.390 local terms energy: -14.542204 where: bonds (distance) C4'-P energy: -5.705 bonds (distance) P-C4' energy: -7.503 flat angles C4'-P-C4' energy: -2.666 flat angles P-C4'-P energy: -1.193 tors. eta vs tors. theta energy: 2.523 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: 10, replica: 7 ===================================== Write number: 42 Temperature: 2.350000 Total energy: -21.967745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.967745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.274142 (E_RNA) where: Base-Base interactions energy: -15.032 where: short stacking energy: -5.069 Base-Backbone interact. energy: -0.015 local terms energy: -10.227549 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -3.312 flat angles C4'-P-C4' energy: -0.720 flat angles P-C4'-P energy: -1.371 tors. eta vs tors. theta energy: 3.285 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: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -123.896008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.896008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.896008 (E_RNA) where: Base-Base interactions energy: -86.075 where: short stacking energy: -36.274 Base-Backbone interact. energy: -0.584 local terms energy: -37.236772 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 1.061111 Total energy: -114.717538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.717538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.717538 (E_RNA) where: Base-Base interactions energy: -82.182 where: short stacking energy: -32.190 Base-Backbone interact. energy: -0.880 local terms energy: -31.656041 where: bonds (distance) C4'-P energy: -4.827 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -3.907 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.222222 Total energy: -109.707604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.707604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.707604 (E_RNA) where: Base-Base interactions energy: -80.215 where: short stacking energy: -34.295 Base-Backbone interact. energy: -0.013 local terms energy: -29.480303 where: bonds (distance) C4'-P energy: -5.655 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.383333 Total energy: -107.926183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.926183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.926183 (E_RNA) where: Base-Base interactions energy: -72.130 where: short stacking energy: -29.500 Base-Backbone interact. energy: -0.407 local terms energy: -35.389457 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -4.050 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.544444 Total energy: -94.345650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.345650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.899778 (E_RNA) where: Base-Base interactions energy: -64.798 where: short stacking energy: -28.756 Base-Backbone interact. energy: -0.001 local terms energy: -30.100157 where: bonds (distance) C4'-P energy: -8.105 bonds (distance) P-C4' energy: -5.895 flat angles C4'-P-C4' energy: -5.342 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.705556 Total energy: -44.608229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.608229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.928319 (E_RNA) where: Base-Base interactions energy: -32.298 where: short stacking energy: -14.677 Base-Backbone interact. energy: -0.081 local terms energy: -17.549379 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -3.724 flat angles P-C4'-P energy: 2.046 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.866667 Total energy: -32.659849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.659849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.908055 (E_RNA) where: Base-Base interactions energy: -17.846 where: short stacking energy: -12.656 Base-Backbone interact. energy: -0.233 local terms energy: -19.828683 where: bonds (distance) C4'-P energy: -4.844 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -4.831 flat angles P-C4'-P energy: -2.013 tors. eta vs tors. theta energy: -1.097 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 2.027778 Total energy: -27.339042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.339042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.052697 (E_RNA) where: Base-Base interactions energy: -13.923 where: short stacking energy: -0.143 Base-Backbone interact. energy: -0.106 local terms energy: -15.023816 where: bonds (distance) C4'-P energy: -3.254 bonds (distance) P-C4' energy: -5.901 flat angles C4'-P-C4' energy: -5.872 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: 4.083 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 2.188889 Total energy: -22.440100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.440100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.443111 (E_RNA) where: Base-Base interactions energy: -11.212 where: short stacking energy: -6.503 Base-Backbone interact. energy: -0.399 local terms energy: -17.831808 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -5.545 flat angles C4'-P-C4' energy: -2.053 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: 1.407 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: 10, replica: 7 ===================================== Write number: 43 Temperature: 2.350000 Total energy: -22.097369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.097369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.683220 (E_RNA) where: Base-Base interactions energy: -8.899 where: short stacking energy: -7.182 Base-Backbone interact. energy: -0.135 local terms energy: -22.649175 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -6.347 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -2.744 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -120.901001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.901001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.901001 (E_RNA) where: Base-Base interactions energy: -84.070 where: short stacking energy: -34.433 Base-Backbone interact. energy: -0.001 local terms energy: -36.829595 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.496 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 1.061111 Total energy: -117.032678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.032678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.083570 (E_RNA) where: Base-Base interactions energy: -80.806 where: short stacking energy: -34.018 Base-Backbone interact. energy: -0.013 local terms energy: -36.265002 where: bonds (distance) C4'-P energy: -6.640 bonds (distance) P-C4' energy: -7.431 flat angles C4'-P-C4' energy: -7.279 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.222222 Total energy: -110.029812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.029812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.029812 (E_RNA) where: Base-Base interactions energy: -78.177 where: short stacking energy: -30.848 Base-Backbone interact. energy: -0.286 local terms energy: -31.567275 where: bonds (distance) C4'-P energy: -7.198 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -3.638 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.383333 Total energy: -104.881203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.881203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.881203 (E_RNA) where: Base-Base interactions energy: -72.226 where: short stacking energy: -28.166 Base-Backbone interact. energy: -0.721 local terms energy: -31.933762 where: bonds (distance) C4'-P energy: -7.331 bonds (distance) P-C4' energy: -7.746 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -3.353 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.544444 Total energy: -96.222740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.222740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.017004 (E_RNA) where: Base-Base interactions energy: -64.524 where: short stacking energy: -28.038 Base-Backbone interact. energy: -0.118 local terms energy: -32.375218 where: bonds (distance) C4'-P energy: -8.428 bonds (distance) P-C4' energy: -6.561 flat angles C4'-P-C4' energy: -6.976 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.705556 Total energy: -93.746014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.746014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.782704 (E_RNA) where: Base-Base interactions energy: -69.060 where: short stacking energy: -24.059 Base-Backbone interact. energy: -0.577 local terms energy: -24.145811 where: bonds (distance) C4'-P energy: -1.900 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -2.969 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.866667 Total energy: -37.556606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.556606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.068498 (E_RNA) where: Base-Base interactions energy: -26.395 where: short stacking energy: -10.592 Base-Backbone interact. energy: -0.655 local terms energy: -13.017839 where: bonds (distance) C4'-P energy: -1.531 bonds (distance) P-C4' energy: -3.649 flat angles C4'-P-C4' energy: -5.389 flat angles P-C4'-P energy: -2.349 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 2.027778 Total energy: -30.581660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.581660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.667224 (E_RNA) where: Base-Base interactions energy: -19.688 where: short stacking energy: -3.693 Base-Backbone interact. energy: -0.022 local terms energy: -12.956795 where: bonds (distance) C4'-P energy: -3.237 bonds (distance) P-C4' energy: -2.924 flat angles C4'-P-C4' energy: -4.106 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: 2.129 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 2.188889 Total energy: -24.792487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.792487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.630608 (E_RNA) where: Base-Base interactions energy: -19.875 where: short stacking energy: -11.896 Base-Backbone interact. energy: -0.207 local terms energy: -8.549004 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -3.640 flat angles C4'-P-C4' energy: -3.405 flat angles P-C4'-P energy: 5.237 tors. eta vs tors. theta energy: 0.971 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 2.350000 Total energy: -16.569853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -16.569853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.022587 (E_RNA) where: Base-Base interactions energy: -5.207 where: short stacking energy: -5.207 Base-Backbone interact. energy: -0.378 local terms energy: -19.437426 where: bonds (distance) C4'-P energy: -6.291 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -1.943 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 8.453 (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: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -125.126741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.126741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.126741 (E_RNA) where: Base-Base interactions energy: -88.178 where: short stacking energy: -33.782 Base-Backbone interact. energy: -0.498 local terms energy: -36.450826 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.182 flat angles P-C4'-P energy: -4.047 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 1.061111 Total energy: -117.513550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.513550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.513550 (E_RNA) where: Base-Base interactions energy: -81.615 where: short stacking energy: -33.328 Base-Backbone interact. energy: -0.003 local terms energy: -35.895663 where: bonds (distance) C4'-P energy: -5.548 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -9.387 flat angles P-C4'-P energy: -3.920 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.222222 Total energy: -110.754876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.754876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.754876 (E_RNA) where: Base-Base interactions energy: -74.774 where: short stacking energy: -31.855 Base-Backbone interact. energy: -0.004 local terms energy: -35.976653 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -7.467 flat angles C4'-P-C4' energy: -8.092 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.383333 Total energy: -103.778716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.778716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.820542 (E_RNA) where: Base-Base interactions energy: -70.971 where: short stacking energy: -28.203 Base-Backbone interact. energy: -0.175 local terms energy: -32.673955 where: bonds (distance) C4'-P energy: -6.868 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.544444 Total energy: -95.949595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.949595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.988771 (E_RNA) where: Base-Base interactions energy: -64.191 where: short stacking energy: -27.000 Base-Backbone interact. energy: -0.001 local terms energy: -31.796770 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -4.445 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.705556 Total energy: -92.902548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.902548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.977011 (E_RNA) where: Base-Base interactions energy: -68.998 where: short stacking energy: -23.918 Base-Backbone interact. energy: -0.364 local terms energy: -23.614110 where: bonds (distance) C4'-P energy: -5.556 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -4.756 flat angles P-C4'-P energy: -1.315 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.866667 Total energy: -52.280085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.280085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.702918 (E_RNA) where: Base-Base interactions energy: -33.310 where: short stacking energy: -16.130 Base-Backbone interact. energy: -0.211 local terms energy: -20.181149 where: bonds (distance) C4'-P energy: -4.015 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -3.465 flat angles P-C4'-P energy: -0.792 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 2.027778 Total energy: -30.621503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.621503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.327188 (E_RNA) where: Base-Base interactions energy: -18.930 where: short stacking energy: -5.893 Base-Backbone interact. energy: -0.254 local terms energy: -15.143240 where: bonds (distance) C4'-P energy: -7.605 bonds (distance) P-C4' energy: -1.734 flat angles C4'-P-C4' energy: -5.158 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: 3.453 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 2.188889 Total energy: -28.929109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.929109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.310580 (E_RNA) where: Base-Base interactions energy: -16.121 where: short stacking energy: -3.822 Base-Backbone interact. energy: -0.105 local terms energy: -16.084111 where: bonds (distance) C4'-P energy: -4.632 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -5.071 flat angles P-C4'-P energy: 0.086 tors. eta vs tors. theta energy: 1.464 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 2.350000 Total energy: -26.442695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.442695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.370672 (E_RNA) where: Base-Base interactions energy: -12.182 where: short stacking energy: -3.824 Base-Backbone interact. energy: -0.219 local terms energy: -16.969778 where: bonds (distance) C4'-P energy: -3.650 bonds (distance) P-C4' energy: -2.705 flat angles C4'-P-C4' energy: -5.794 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 2.928 (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: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -124.700216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.700216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.753316 (E_RNA) where: Base-Base interactions energy: -86.951 where: short stacking energy: -34.535 Base-Backbone interact. energy: -0.664 local terms energy: -37.138186 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 1.061111 Total energy: -120.640267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.640267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.640267 (E_RNA) where: Base-Base interactions energy: -84.186 where: short stacking energy: -34.508 Base-Backbone interact. energy: -0.781 local terms energy: -35.673467 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -7.923 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.222222 Total energy: -113.396313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.396313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.410813 (E_RNA) where: Base-Base interactions energy: -79.960 where: short stacking energy: -30.586 Base-Backbone interact. energy: -1.329 local terms energy: -32.121553 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.168 flat angles C4'-P-C4' energy: -7.652 flat angles P-C4'-P energy: -3.196 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.383333 Total energy: -105.278187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.278187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.278187 (E_RNA) where: Base-Base interactions energy: -75.041 where: short stacking energy: -29.638 Base-Backbone interact. energy: -0.915 local terms energy: -29.321716 where: bonds (distance) C4'-P energy: -4.392 bonds (distance) P-C4' energy: -7.026 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -2.504 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.544444 Total energy: -100.473177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.473177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.491716 (E_RNA) where: Base-Base interactions energy: -72.484 where: short stacking energy: -29.673 Base-Backbone interact. energy: -0.274 local terms energy: -27.733462 where: bonds (distance) C4'-P energy: -4.562 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -4.433 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.705556 Total energy: -52.192010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.192010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.718061 (E_RNA) where: Base-Base interactions energy: -27.561 where: short stacking energy: -17.604 Base-Backbone interact. energy: -0.070 local terms energy: -26.086898 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -5.485 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -2.138 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.866667 Total energy: -39.557172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.557172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.878537 (E_RNA) where: Base-Base interactions energy: -22.879 where: short stacking energy: -0.214 Base-Backbone interact. energy: -0.180 local terms energy: -17.818948 where: bonds (distance) C4'-P energy: -3.556 bonds (distance) P-C4' energy: -6.174 flat angles C4'-P-C4' energy: -7.537 flat angles P-C4'-P energy: -3.213 tors. eta vs tors. theta energy: 2.661 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 2.027778 Total energy: -25.993165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.993165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.520941 (E_RNA) where: Base-Base interactions energy: -8.390 where: short stacking energy: -7.473 Base-Backbone interact. energy: -0.093 local terms energy: -23.037929 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -4.982 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: 4.174 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 2.188889 Total energy: -28.836471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.836471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.264051 (E_RNA) where: Base-Base interactions energy: -12.479 where: short stacking energy: -6.533 Base-Backbone interact. energy: -0.082 local terms energy: -19.702259 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -1.714 flat angles P-C4'-P energy: -4.508 tors. eta vs tors. theta energy: -0.524 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: 10, replica: 8 ===================================== Write number: 46 Temperature: 2.350000 Total energy: -16.945868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -16.945868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.213639 (E_RNA) where: Base-Base interactions energy: -14.627 where: short stacking energy: -13.404 Base-Backbone interact. energy: -0.046 local terms energy: -15.540554 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -5.228 flat angles C4'-P-C4' energy: -1.248 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: 0.941 Dist. restrs. and SS energy: 13.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -120.925903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.925903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.925903 (E_RNA) where: Base-Base interactions energy: -82.726 where: short stacking energy: -33.757 Base-Backbone interact. energy: -1.386 local terms energy: -36.813184 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 1.061111 Total energy: -116.672439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.672439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.672439 (E_RNA) where: Base-Base interactions energy: -84.172 where: short stacking energy: -36.291 Base-Backbone interact. energy: -0.000 local terms energy: -32.500369 where: bonds (distance) C4'-P energy: -5.900 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -6.944 flat angles P-C4'-P energy: -3.782 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.222222 Total energy: -106.976107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.976107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.988606 (E_RNA) where: Base-Base interactions energy: -72.991 where: short stacking energy: -30.671 Base-Backbone interact. energy: -0.015 local terms energy: -33.981830 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.383333 Total energy: -105.352684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.352684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.373544 (E_RNA) where: Base-Base interactions energy: -73.486 where: short stacking energy: -28.366 Base-Backbone interact. energy: -0.266 local terms energy: -31.621683 where: bonds (distance) C4'-P energy: -5.124 bonds (distance) P-C4' energy: -7.016 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -2.861 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.544444 Total energy: -102.388282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.388282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.405633 (E_RNA) where: Base-Base interactions energy: -75.032 where: short stacking energy: -29.525 Base-Backbone interact. energy: -0.014 local terms energy: -27.359982 where: bonds (distance) C4'-P energy: -3.796 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -3.464 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.705556 Total energy: -78.094878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.094878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.107348 (E_RNA) where: Base-Base interactions energy: -55.736 where: short stacking energy: -19.014 Base-Backbone interact. energy: -0.107 local terms energy: -22.264085 where: bonds (distance) C4'-P energy: -4.881 bonds (distance) P-C4' energy: -6.205 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -1.892 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.866667 Total energy: -40.621168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.621168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.707346 (E_RNA) where: Base-Base interactions energy: -21.394 where: short stacking energy: -11.133 Base-Backbone interact. energy: -0.054 local terms energy: -22.260087 where: bonds (distance) C4'-P energy: -3.295 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -4.992 flat angles P-C4'-P energy: -3.423 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 2.027778 Total energy: -24.357717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.357717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.505514 (E_RNA) where: Base-Base interactions energy: -10.166 where: short stacking energy: -6.649 Base-Backbone interact. energy: 1.869 local terms energy: -22.209006 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.143 flat angles C4'-P-C4' energy: -2.579 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -0.482 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 2.188889 Total energy: -33.749688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.749688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.770842 (E_RNA) where: Base-Base interactions energy: -21.030 where: short stacking energy: -6.264 Base-Backbone interact. energy: -0.066 local terms energy: -13.674968 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -3.889 flat angles C4'-P-C4' energy: -1.499 flat angles P-C4'-P energy: -1.996 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 2.350000 Total energy: -39.021208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.021208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.641068 (E_RNA) where: Base-Base interactions energy: -24.511 where: short stacking energy: -12.636 Base-Backbone interact. energy: -0.244 local terms energy: -17.886229 where: bonds (distance) C4'-P energy: -2.873 bonds (distance) P-C4' energy: -5.908 flat angles C4'-P-C4' energy: -5.113 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -0.134 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -121.180126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.180126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.209609 (E_RNA) where: Base-Base interactions energy: -81.002 where: short stacking energy: -34.890 Base-Backbone interact. energy: -1.060 local terms energy: -39.147266 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.513 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 1.061111 Total energy: -118.410584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.410584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.410584 (E_RNA) where: Base-Base interactions energy: -83.872 where: short stacking energy: -34.048 Base-Backbone interact. energy: -0.535 local terms energy: -34.003208 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -7.839 flat angles C4'-P-C4' energy: -4.009 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.222222 Total energy: -109.536060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.536060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.678821 (E_RNA) where: Base-Base interactions energy: -73.977 where: short stacking energy: -31.205 Base-Backbone interact. energy: -0.266 local terms energy: -35.435840 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -5.747 flat angles P-C4'-P energy: -4.622 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.383333 Total energy: -104.781943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.781943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.806187 (E_RNA) where: Base-Base interactions energy: -72.271 where: short stacking energy: -26.634 Base-Backbone interact. energy: -0.420 local terms energy: -32.115633 where: bonds (distance) C4'-P energy: -4.648 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -7.764 flat angles P-C4'-P energy: -2.792 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.544444 Total energy: -103.182419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.182419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.182419 (E_RNA) where: Base-Base interactions energy: -69.592 where: short stacking energy: -26.460 Base-Backbone interact. energy: -1.326 local terms energy: -32.263935 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -6.701 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.705556 Total energy: -50.105769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.105769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.051253 (E_RNA) where: Base-Base interactions energy: -31.315 where: short stacking energy: -17.278 Base-Backbone interact. energy: -0.001 local terms energy: -19.734635 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -4.328 flat angles C4'-P-C4' energy: -6.986 flat angles P-C4'-P energy: -1.375 tors. eta vs tors. theta energy: 1.458 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.866667 Total energy: -36.466329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.466329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.617075 (E_RNA) where: Base-Base interactions energy: -21.977 where: short stacking energy: -17.681 Base-Backbone interact. energy: 1.929 local terms energy: -21.569297 where: bonds (distance) C4'-P energy: -1.817 bonds (distance) P-C4' energy: -7.489 flat angles C4'-P-C4' energy: -6.277 flat angles P-C4'-P energy: -3.595 tors. eta vs tors. theta energy: -2.392 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: 8, replica: 6 ===================================== Write number: 48 Temperature: 2.027778 Total energy: -28.050442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.050442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.787446 (E_RNA) where: Base-Base interactions energy: -19.224 where: short stacking energy: -12.413 Base-Backbone interact. energy: -0.108 local terms energy: -13.455728 where: bonds (distance) C4'-P energy: -0.458 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -2.558 flat angles P-C4'-P energy: -2.354 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 2.188889 Total energy: -23.215008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.215008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.525896 (E_RNA) where: Base-Base interactions energy: -9.374 where: short stacking energy: -9.352 Base-Backbone interact. energy: -0.126 local terms energy: -21.025692 where: bonds (distance) C4'-P energy: -5.460 bonds (distance) P-C4' energy: -5.078 flat angles C4'-P-C4' energy: -6.124 flat angles P-C4'-P energy: -3.171 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 2.350000 Total energy: -20.234027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.234027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.645383 (E_RNA) where: Base-Base interactions energy: -3.872 where: short stacking energy: -3.872 Base-Backbone interact. energy: -0.131 local terms energy: -24.642408 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -0.528 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 8.411 (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: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -123.102383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.102383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.115416 (E_RNA) where: Base-Base interactions energy: -85.633 where: short stacking energy: -37.567 Base-Backbone interact. energy: -0.001 local terms energy: -37.481095 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -9.058 flat angles P-C4'-P energy: -2.484 tors. eta vs tors. theta energy: -9.460 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 1.061111 Total energy: -122.684010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.684010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.684010 (E_RNA) where: Base-Base interactions energy: -83.531 where: short stacking energy: -34.564 Base-Backbone interact. energy: -0.583 local terms energy: -38.570274 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.921 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.222222 Total energy: -106.266298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.266298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.374081 (E_RNA) where: Base-Base interactions energy: -76.996 where: short stacking energy: -32.910 Base-Backbone interact. energy: -0.295 local terms energy: -29.083727 where: bonds (distance) C4'-P energy: -3.451 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -9.268 flat angles P-C4'-P energy: -3.064 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.383333 Total energy: -99.418747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.418747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.581941 (E_RNA) where: Base-Base interactions energy: -72.165 where: short stacking energy: -27.761 Base-Backbone interact. energy: -0.248 local terms energy: -27.169021 where: bonds (distance) C4'-P energy: -0.103 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -5.872 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.544444 Total energy: -102.448986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.448986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.448986 (E_RNA) where: Base-Base interactions energy: -70.705 where: short stacking energy: -26.057 Base-Backbone interact. energy: -0.003 local terms energy: -31.741006 where: bonds (distance) C4'-P energy: -4.239 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -4.085 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -8.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.705556 Total energy: -39.118032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.118032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.583904 (E_RNA) where: Base-Base interactions energy: -25.702 where: short stacking energy: -1.454 Base-Backbone interact. energy: 0.151 local terms energy: -14.033407 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -3.480 flat angles C4'-P-C4' energy: -6.322 flat angles P-C4'-P energy: -1.218 tors. eta vs tors. theta energy: 2.948 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.866667 Total energy: -44.825395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.825395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.184314 (E_RNA) where: Base-Base interactions energy: -25.917 where: short stacking energy: -12.643 Base-Backbone interact. energy: 0.450 local terms energy: -19.717182 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.493 flat angles P-C4'-P energy: 2.426 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 2.027778 Total energy: -38.173572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.173572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.928770 (E_RNA) where: Base-Base interactions energy: -23.055 where: short stacking energy: -9.543 Base-Backbone interact. energy: 0.128 local terms energy: -17.002242 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -3.385 flat angles C4'-P-C4' energy: -5.329 flat angles P-C4'-P energy: -2.436 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 2.188889 Total energy: -23.297041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.297041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.452570 (E_RNA) where: Base-Base interactions energy: -7.250 where: short stacking energy: -7.250 Base-Backbone interact. energy: 0.246 local terms energy: -21.448631 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.132 flat angles C4'-P-C4' energy: -2.425 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 2.350000 Total energy: -30.004760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.004760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.865498 (E_RNA) where: Base-Base interactions energy: -23.269 where: short stacking energy: -10.462 Base-Backbone interact. energy: -0.294 local terms energy: -11.302264 where: bonds (distance) C4'-P energy: -4.215 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -2.290 flat angles P-C4'-P energy: 0.915 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -121.908627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.908627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.931154 (E_RNA) where: Base-Base interactions energy: -84.235 where: short stacking energy: -33.866 Base-Backbone interact. energy: -1.928 local terms energy: -35.768995 where: bonds (distance) C4'-P energy: -5.596 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 1.061111 Total energy: -116.302329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.302329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.302329 (E_RNA) where: Base-Base interactions energy: -80.711 where: short stacking energy: -30.190 Base-Backbone interact. energy: -0.001 local terms energy: -35.590652 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -7.322 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.222222 Total energy: -106.131565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.131565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167492 (E_RNA) where: Base-Base interactions energy: -71.329 where: short stacking energy: -26.989 Base-Backbone interact. energy: -1.116 local terms energy: -33.722994 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -7.832 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.383333 Total energy: -103.380140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.380140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.459209 (E_RNA) where: Base-Base interactions energy: -71.518 where: short stacking energy: -28.649 Base-Backbone interact. energy: -0.078 local terms energy: -31.862994 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -3.972 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.544444 Total energy: -95.216486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.216486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.216486 (E_RNA) where: Base-Base interactions energy: -71.722 where: short stacking energy: -29.182 Base-Backbone interact. energy: -0.014 local terms energy: -23.480115 where: bonds (distance) C4'-P energy: -4.591 bonds (distance) P-C4' energy: -5.738 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: 0.041 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.705556 Total energy: -46.002471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.002471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.107490 (E_RNA) where: Base-Base interactions energy: -29.557 where: short stacking energy: -11.611 Base-Backbone interact. energy: 0.390 local terms energy: -21.940569 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -6.262 flat angles P-C4'-P energy: -1.610 tors. eta vs tors. theta energy: 2.136 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.866667 Total energy: -77.321671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.321671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.479729 (E_RNA) where: Base-Base interactions energy: -53.603 where: short stacking energy: -22.131 Base-Backbone interact. energy: -0.002 local terms energy: -23.875246 where: bonds (distance) C4'-P energy: -1.676 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -6.636 flat angles P-C4'-P energy: -1.103 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 2.027778 Total energy: -34.674709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.674709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.919783 (E_RNA) where: Base-Base interactions energy: -21.331 where: short stacking energy: -16.833 Base-Backbone interact. energy: -0.006 local terms energy: -20.582797 where: bonds (distance) C4'-P energy: -3.804 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -6.226 flat angles P-C4'-P energy: -1.937 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 2.188889 Total energy: -27.861781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.861781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.269184 (E_RNA) where: Base-Base interactions energy: -16.387 where: short stacking energy: -13.045 Base-Backbone interact. energy: -0.176 local terms energy: -13.706354 where: bonds (distance) C4'-P energy: -2.901 bonds (distance) P-C4' energy: -5.256 flat angles C4'-P-C4' energy: -4.226 flat angles P-C4'-P energy: -2.578 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 2.350000 Total energy: -24.076848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.076848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.062880 (E_RNA) where: Base-Base interactions energy: -11.808 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.076 local terms energy: -14.179191 where: bonds (distance) C4'-P energy: -5.841 bonds (distance) P-C4' energy: -0.733 flat angles C4'-P-C4' energy: -6.479 flat angles P-C4'-P energy: -0.754 tors. eta vs tors. theta energy: -0.372 Dist. restrs. and SS energy: 1.986 (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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -120.953096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.953096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.966822 (E_RNA) where: Base-Base interactions energy: -87.695 where: short stacking energy: -36.480 Base-Backbone interact. energy: -0.008 local terms energy: -33.263720 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.593 flat angles C4'-P-C4' energy: -5.800 flat angles P-C4'-P energy: -4.291 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 1.061111 Total energy: -117.973644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.973644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.007466 (E_RNA) where: Base-Base interactions energy: -79.975 where: short stacking energy: -32.481 Base-Backbone interact. energy: -0.582 local terms energy: -37.450981 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.333 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.222222 Total energy: -110.877811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.877811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.956876 (E_RNA) where: Base-Base interactions energy: -76.591 where: short stacking energy: -35.452 Base-Backbone interact. energy: -0.049 local terms energy: -34.316474 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.383333 Total energy: -107.505847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.505847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.649515 (E_RNA) where: Base-Base interactions energy: -76.178 where: short stacking energy: -32.974 Base-Backbone interact. energy: -0.553 local terms energy: -30.918332 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -4.898 flat angles P-C4'-P energy: -2.416 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.544444 Total energy: -104.581578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.581578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.836189 (E_RNA) where: Base-Base interactions energy: -73.535 where: short stacking energy: -34.190 Base-Backbone interact. energy: -0.048 local terms energy: -31.252612 where: bonds (distance) C4'-P energy: -4.740 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -2.430 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.705556 Total energy: -79.488865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.488865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.537671 (E_RNA) where: Base-Base interactions energy: -56.979 where: short stacking energy: -20.358 Base-Backbone interact. energy: -0.109 local terms energy: -22.449931 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -5.827 flat angles C4'-P-C4' energy: -3.572 flat angles P-C4'-P energy: -3.444 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.866667 Total energy: -29.810295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.810295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.057863 (E_RNA) where: Base-Base interactions energy: -16.995 where: short stacking energy: -8.124 Base-Backbone interact. energy: -0.136 local terms energy: -20.927071 where: bonds (distance) C4'-P energy: -3.394 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -4.670 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: 2.120 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 2.027778 Total energy: -29.536190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.536190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.483830 (E_RNA) where: Base-Base interactions energy: -15.959 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.493 local terms energy: -15.031923 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -2.173 flat angles C4'-P-C4' energy: -4.976 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: 2.351 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 2.188889 Total energy: -23.432290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.432290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.778816 (E_RNA) where: Base-Base interactions energy: -16.544 where: short stacking energy: -9.452 Base-Backbone interact. energy: -0.014 local terms energy: -14.220526 where: bonds (distance) C4'-P energy: -0.972 bonds (distance) P-C4' energy: -2.780 flat angles C4'-P-C4' energy: -6.972 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 2.350000 Total energy: -24.125004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.125004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.020359 (E_RNA) where: Base-Base interactions energy: -16.541 where: short stacking energy: -7.229 Base-Backbone interact. energy: -0.000 local terms energy: -13.479002 where: bonds (distance) C4'-P energy: -2.553 bonds (distance) P-C4' energy: -7.754 flat angles C4'-P-C4' energy: 2.119 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 5.895 (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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -119.083464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.083464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.083464 (E_RNA) where: Base-Base interactions energy: -83.781 where: short stacking energy: -35.262 Base-Backbone interact. energy: -1.658 local terms energy: -33.643735 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -7.392 flat angles C4'-P-C4' energy: -6.635 flat angles P-C4'-P energy: -3.816 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 1.061111 Total energy: -115.952450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.952450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.974825 (E_RNA) where: Base-Base interactions energy: -77.633 where: short stacking energy: -30.428 Base-Backbone interact. energy: -1.418 local terms energy: -36.924138 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.222222 Total energy: -108.675334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.675334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.794020 (E_RNA) where: Base-Base interactions energy: -78.587 where: short stacking energy: -33.495 Base-Backbone interact. energy: -0.262 local terms energy: -29.944433 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -5.986 flat angles C4'-P-C4' energy: -4.912 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.383333 Total energy: -102.668329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.668329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.741319 (E_RNA) where: Base-Base interactions energy: -71.274 where: short stacking energy: -27.542 Base-Backbone interact. energy: -0.054 local terms energy: -31.412663 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -5.631 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.544444 Total energy: -96.824025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.824025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.842096 (E_RNA) where: Base-Base interactions energy: -67.667 where: short stacking energy: -24.219 Base-Backbone interact. energy: -0.082 local terms energy: -29.093145 where: bonds (distance) C4'-P energy: -5.651 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -2.809 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.705556 Total energy: -50.825505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.825505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.301033 (E_RNA) where: Base-Base interactions energy: -42.601 where: short stacking energy: -17.748 Base-Backbone interact. energy: -0.291 local terms energy: -9.408466 where: bonds (distance) C4'-P energy: 3.078 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -2.199 flat angles P-C4'-P energy: -1.909 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.866667 Total energy: -55.669458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.669458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.923649 (E_RNA) where: Base-Base interactions energy: -38.497 where: short stacking energy: -16.836 Base-Backbone interact. energy: -0.157 local terms energy: -18.269264 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -6.322 flat angles P-C4'-P energy: 2.609 tors. eta vs tors. theta energy: 0.656 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 2.027778 Total energy: -23.166553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.166553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.000212 (E_RNA) where: Base-Base interactions energy: -10.041 where: short stacking energy: -8.440 Base-Backbone interact. energy: -0.413 local terms energy: -16.546548 where: bonds (distance) C4'-P energy: -4.256 bonds (distance) P-C4' energy: -6.483 flat angles C4'-P-C4' energy: -5.433 flat angles P-C4'-P energy: -0.802 tors. eta vs tors. theta energy: 0.428 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 2.188889 Total energy: -20.513457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.513457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.262108 (E_RNA) where: Base-Base interactions energy: -9.962 where: short stacking energy: -5.287 Base-Backbone interact. energy: -0.060 local terms energy: -14.240124 where: bonds (distance) C4'-P energy: -7.239 bonds (distance) P-C4' energy: -6.490 flat angles C4'-P-C4' energy: -6.089 flat angles P-C4'-P energy: -0.566 tors. eta vs tors. theta energy: 6.144 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: 10, replica: 6 ===================================== Write number: 52 Temperature: 2.350000 Total energy: -25.077624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.077624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.918350 (E_RNA) where: Base-Base interactions energy: -12.019 where: short stacking energy: -7.658 Base-Backbone interact. energy: 5.386 local terms energy: -24.285291 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -4.754 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: 0.898 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: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -122.681186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.681186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.681186 (E_RNA) where: Base-Base interactions energy: -82.979 where: short stacking energy: -34.984 Base-Backbone interact. energy: -0.423 local terms energy: -39.279008 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -8.720 flat angles P-C4'-P energy: -4.297 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 1.061111 Total energy: -117.099190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.099190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.222692 (E_RNA) where: Base-Base interactions energy: -81.693 where: short stacking energy: -34.010 Base-Backbone interact. energy: -0.289 local terms energy: -35.240280 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.147 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.222222 Total energy: -109.022971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.022971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.094649 (E_RNA) where: Base-Base interactions energy: -76.475 where: short stacking energy: -30.017 Base-Backbone interact. energy: -0.039 local terms energy: -32.581005 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -6.242 flat angles P-C4'-P energy: -3.257 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.383333 Total energy: -98.917037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.917037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.989580 (E_RNA) where: Base-Base interactions energy: -66.635 where: short stacking energy: -21.786 Base-Backbone interact. energy: -0.012 local terms energy: -32.342178 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.110 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.544444 Total energy: -96.169624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.169624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.348744 (E_RNA) where: Base-Base interactions energy: -69.595 where: short stacking energy: -26.848 Base-Backbone interact. energy: -0.010 local terms energy: -26.743977 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -5.396 flat angles C4'-P-C4' energy: -5.442 flat angles P-C4'-P energy: -2.424 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.705556 Total energy: -49.755666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.755666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.633859 (E_RNA) where: Base-Base interactions energy: -34.943 where: short stacking energy: -27.741 Base-Backbone interact. energy: -0.681 local terms energy: -16.009740 where: bonds (distance) C4'-P energy: 2.790 bonds (distance) P-C4' energy: -5.076 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.866667 Total energy: -53.250481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.250481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.516236 (E_RNA) where: Base-Base interactions energy: -33.342 where: short stacking energy: -13.442 Base-Backbone interact. energy: 0.750 local terms energy: -21.923958 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -5.084 flat angles P-C4'-P energy: -4.017 tors. eta vs tors. theta energy: 2.906 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 2.027778 Total energy: -40.907767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.907767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.096692 (E_RNA) where: Base-Base interactions energy: -21.901 where: short stacking energy: -10.028 Base-Backbone interact. energy: -0.000 local terms energy: -22.195895 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -2.873 flat angles C4'-P-C4' energy: -4.118 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -3.532 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 2.188889 Total energy: -32.272485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.272485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.731423 (E_RNA) where: Base-Base interactions energy: -17.844 where: short stacking energy: -8.482 Base-Backbone interact. energy: -0.214 local terms energy: -17.673754 where: bonds (distance) C4'-P energy: -1.362 bonds (distance) P-C4' energy: -5.152 flat angles C4'-P-C4' energy: -4.922 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 2.350000 Total energy: -20.911464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.911464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.943701 (E_RNA) where: Base-Base interactions energy: -7.813 where: short stacking energy: -3.842 Base-Backbone interact. energy: -0.946 local terms energy: -20.185264 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -5.586 flat angles P-C4'-P energy: -1.942 tors. eta vs tors. theta energy: 2.509 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -120.553693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.553693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.571587 (E_RNA) where: Base-Base interactions energy: -83.902 where: short stacking energy: -35.919 Base-Backbone interact. energy: -0.006 local terms energy: -36.662828 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.109 flat angles C4'-P-C4' energy: -8.378 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 1.061111 Total energy: -115.803737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.803737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.803737 (E_RNA) where: Base-Base interactions energy: -79.530 where: short stacking energy: -32.989 Base-Backbone interact. energy: -0.002 local terms energy: -36.271254 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -5.877 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.222222 Total energy: -109.869603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.869603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.869603 (E_RNA) where: Base-Base interactions energy: -78.868 where: short stacking energy: -30.553 Base-Backbone interact. energy: -1.150 local terms energy: -29.851500 where: bonds (distance) C4'-P energy: -6.238 bonds (distance) P-C4' energy: -5.777 flat angles C4'-P-C4' energy: -5.633 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.383333 Total energy: -105.491735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.491735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.501197 (E_RNA) where: Base-Base interactions energy: -77.667 where: short stacking energy: -33.413 Base-Backbone interact. energy: -0.033 local terms energy: -27.800996 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -6.990 flat angles C4'-P-C4' energy: -5.660 flat angles P-C4'-P energy: -1.809 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.544444 Total energy: -83.396769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.396769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.412679 (E_RNA) where: Base-Base interactions energy: -64.408 where: short stacking energy: -20.854 Base-Backbone interact. energy: -0.315 local terms energy: -18.690202 where: bonds (distance) C4'-P energy: -5.941 bonds (distance) P-C4' energy: 0.137 flat angles C4'-P-C4' energy: -5.074 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.705556 Total energy: -83.705786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.705786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.903411 (E_RNA) where: Base-Base interactions energy: -57.522 where: short stacking energy: -20.325 Base-Backbone interact. energy: -0.099 local terms energy: -26.281851 where: bonds (distance) C4'-P energy: -3.716 bonds (distance) P-C4' energy: -7.817 flat angles C4'-P-C4' energy: -5.902 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.866667 Total energy: -32.107764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.107764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.726514 (E_RNA) where: Base-Base interactions energy: -14.830 where: short stacking energy: -14.830 Base-Backbone interact. energy: 0.247 local terms energy: -28.143539 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.544 flat angles P-C4'-P energy: -1.083 tors. eta vs tors. theta energy: -3.147 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 2.027778 Total energy: -25.873794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.873794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.339879 (E_RNA) where: Base-Base interactions energy: -16.189 where: short stacking energy: -11.571 Base-Backbone interact. energy: -0.136 local terms energy: -15.014802 where: bonds (distance) C4'-P energy: -4.657 bonds (distance) P-C4' energy: -1.599 flat angles C4'-P-C4' energy: -6.134 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: 2.335 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 2.188889 Total energy: -29.358324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.358324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.150437 (E_RNA) where: Base-Base interactions energy: -16.001 where: short stacking energy: -11.328 Base-Backbone interact. energy: -0.146 local terms energy: -16.003745 where: bonds (distance) C4'-P energy: -4.806 bonds (distance) P-C4' energy: -7.556 flat angles C4'-P-C4' energy: -4.454 flat angles P-C4'-P energy: -1.119 tors. eta vs tors. theta energy: 1.931 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: 10, replica: 4 ===================================== Write number: 54 Temperature: 2.350000 Total energy: -29.196478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.196478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.300474 (E_RNA) where: Base-Base interactions energy: -19.307 where: short stacking energy: -4.979 Base-Backbone interact. energy: -0.096 local terms energy: -12.897020 where: bonds (distance) C4'-P energy: -1.610 bonds (distance) P-C4' energy: -5.231 flat angles C4'-P-C4' energy: -4.475 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: 1.699 Dist. restrs. and SS energy: 3.104 (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: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -119.543229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.543229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.543229 (E_RNA) where: Base-Base interactions energy: -81.122 where: short stacking energy: -34.903 Base-Backbone interact. energy: -0.042 local terms energy: -38.379735 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.994 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 1.061111 Total energy: -112.689062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.689062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.689062 (E_RNA) where: Base-Base interactions energy: -77.280 where: short stacking energy: -28.588 Base-Backbone interact. energy: -0.557 local terms energy: -34.852644 where: bonds (distance) C4'-P energy: -6.773 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.318 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.222222 Total energy: -109.172194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.172194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.179679 (E_RNA) where: Base-Base interactions energy: -81.100 where: short stacking energy: -29.416 Base-Backbone interact. energy: -0.626 local terms energy: -27.453270 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -6.349 flat angles C4'-P-C4' energy: -5.371 flat angles P-C4'-P energy: -1.447 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.383333 Total energy: -104.109773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.109773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.109773 (E_RNA) where: Base-Base interactions energy: -72.359 where: short stacking energy: -28.106 Base-Backbone interact. energy: -0.025 local terms energy: -31.725603 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -6.992 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.544444 Total energy: -97.853299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.853299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.885829 (E_RNA) where: Base-Base interactions energy: -71.857 where: short stacking energy: -27.571 Base-Backbone interact. energy: 0.432 local terms energy: -26.460768 where: bonds (distance) C4'-P energy: -5.093 bonds (distance) P-C4' energy: -4.132 flat angles C4'-P-C4' energy: -8.455 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.705556 Total energy: -68.188348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.188348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.314434 (E_RNA) where: Base-Base interactions energy: -46.252 where: short stacking energy: -15.338 Base-Backbone interact. energy: -0.133 local terms energy: -21.929423 where: bonds (distance) C4'-P energy: -5.857 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -5.137 flat angles P-C4'-P energy: -2.472 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.866667 Total energy: -55.170851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.170851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.232715 (E_RNA) where: Base-Base interactions energy: -44.292 where: short stacking energy: -13.389 Base-Backbone interact. energy: -0.015 local terms energy: -10.925738 where: bonds (distance) C4'-P energy: -6.457 bonds (distance) P-C4' energy: -3.910 flat angles C4'-P-C4' energy: 0.784 flat angles P-C4'-P energy: -2.067 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 2.027778 Total energy: -42.654913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.654913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.707973 (E_RNA) where: Base-Base interactions energy: -32.299 where: short stacking energy: -10.237 Base-Backbone interact. energy: -0.143 local terms energy: -11.265124 where: bonds (distance) C4'-P energy: -0.496 bonds (distance) P-C4' energy: -5.901 flat angles C4'-P-C4' energy: -1.545 flat angles P-C4'-P energy: -1.122 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 2.188889 Total energy: -36.320836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.320836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.469185 (E_RNA) where: Base-Base interactions energy: -20.020 where: short stacking energy: -7.467 Base-Backbone interact. energy: -0.015 local terms energy: -16.434068 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -4.426 flat angles C4'-P-C4' energy: -6.207 flat angles P-C4'-P energy: -0.383 tors. eta vs tors. theta energy: 1.256 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 2.350000 Total energy: -19.615483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.615483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.918586 (E_RNA) where: Base-Base interactions energy: -10.355 where: short stacking energy: -7.727 Base-Backbone interact. energy: -0.384 local terms energy: -15.179293 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -1.204 flat angles C4'-P-C4' energy: -4.637 flat angles P-C4'-P energy: -2.090 tors. eta vs tors. theta energy: 1.076 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -122.810864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.810864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.810864 (E_RNA) where: Base-Base interactions energy: -87.492 where: short stacking energy: -34.641 Base-Backbone interact. energy: -1.213 local terms energy: -34.105883 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -6.523 flat angles P-C4'-P energy: -3.277 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 1.061111 Total energy: -121.028338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.028338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.028338 (E_RNA) where: Base-Base interactions energy: -83.315 where: short stacking energy: -33.767 Base-Backbone interact. energy: -0.730 local terms energy: -36.983508 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -6.732 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.222222 Total energy: -109.778992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.778992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.826320 (E_RNA) where: Base-Base interactions energy: -80.093 where: short stacking energy: -30.990 Base-Backbone interact. energy: -0.012 local terms energy: -29.720394 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.577 flat angles P-C4'-P energy: -0.762 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.383333 Total energy: -104.253228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.253228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.333656 (E_RNA) where: Base-Base interactions energy: -72.153 where: short stacking energy: -31.017 Base-Backbone interact. energy: -0.648 local terms energy: -31.533373 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -5.539 flat angles C4'-P-C4' energy: -7.431 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.544444 Total energy: -98.819736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.819736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.845769 (E_RNA) where: Base-Base interactions energy: -67.258 where: short stacking energy: -28.312 Base-Backbone interact. energy: 0.763 local terms energy: -32.350894 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -6.047 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.705556 Total energy: -38.419728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.419728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.774888 (E_RNA) where: Base-Base interactions energy: -27.290 where: short stacking energy: -9.410 Base-Backbone interact. energy: -0.025 local terms energy: -13.459741 where: bonds (distance) C4'-P energy: -4.550 bonds (distance) P-C4' energy: -2.173 flat angles C4'-P-C4' energy: -5.263 flat angles P-C4'-P energy: -2.645 tors. eta vs tors. theta energy: 1.172 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.866667 Total energy: -31.671112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.671112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.443634 (E_RNA) where: Base-Base interactions energy: -18.803 where: short stacking energy: -18.314 Base-Backbone interact. energy: 1.371 local terms energy: -21.012031 where: bonds (distance) C4'-P energy: -1.717 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -2.336 tors. eta vs tors. theta energy: -2.290 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: 8, replica: 1 ===================================== Write number: 56 Temperature: 2.027778 Total energy: -65.447454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.447454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.772074 (E_RNA) where: Base-Base interactions energy: -49.550 where: short stacking energy: -23.287 Base-Backbone interact. energy: -0.006 local terms energy: -16.215946 where: bonds (distance) C4'-P energy: -3.973 bonds (distance) P-C4' energy: -3.220 flat angles C4'-P-C4' energy: -5.478 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: 1.350 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 2.188889 Total energy: -38.680072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.680072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.572319 (E_RNA) where: Base-Base interactions energy: -23.532 where: short stacking energy: -6.784 Base-Backbone interact. energy: -0.011 local terms energy: -16.029260 where: bonds (distance) C4'-P energy: -3.601 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -3.406 flat angles P-C4'-P energy: -2.128 tors. eta vs tors. theta energy: -0.287 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 2.350000 Total energy: -29.008060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.008060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.615341 (E_RNA) where: Base-Base interactions energy: -20.520 where: short stacking energy: -8.787 Base-Backbone interact. energy: 1.030 local terms energy: -12.124693 where: bonds (distance) C4'-P energy: -2.670 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -0.370 flat angles P-C4'-P energy: 0.043 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 2.607 (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: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -120.019283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.019283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.019283 (E_RNA) where: Base-Base interactions energy: -83.676 where: short stacking energy: -33.006 Base-Backbone interact. energy: -0.724 local terms energy: -35.619501 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 1.061111 Total energy: -114.977202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.977202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.029467 (E_RNA) where: Base-Base interactions energy: -76.142 where: short stacking energy: -35.281 Base-Backbone interact. energy: -0.001 local terms energy: -38.886941 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -9.005 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.222222 Total energy: -107.701517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.701517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.701517 (E_RNA) where: Base-Base interactions energy: -79.125 where: short stacking energy: -32.007 Base-Backbone interact. energy: -1.541 local terms energy: -27.036069 where: bonds (distance) C4'-P energy: 0.014 bonds (distance) P-C4' energy: -7.036 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -3.239 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.383333 Total energy: -105.924427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.924427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.924427 (E_RNA) where: Base-Base interactions energy: -73.739 where: short stacking energy: -28.810 Base-Backbone interact. energy: -0.120 local terms energy: -32.065014 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -7.735 flat angles P-C4'-P energy: -0.552 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.544444 Total energy: -94.815164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.815164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.924271 (E_RNA) where: Base-Base interactions energy: -68.641 where: short stacking energy: -31.378 Base-Backbone interact. energy: -0.000 local terms energy: -26.282748 where: bonds (distance) C4'-P energy: -4.293 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -4.741 flat angles P-C4'-P energy: -2.809 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.705556 Total energy: -41.795365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.795365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.145233 (E_RNA) where: Base-Base interactions energy: -23.055 where: short stacking energy: -15.469 Base-Backbone interact. energy: -0.227 local terms energy: -20.863331 where: bonds (distance) C4'-P energy: -4.048 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -3.410 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 2.350 (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: 7 ===================================== Write number: 57 Temperature: 1.866667 Total energy: -41.756903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.756903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.940174 (E_RNA) where: Base-Base interactions energy: -17.860 where: short stacking energy: -12.190 Base-Backbone interact. energy: -0.570 local terms energy: -25.509987 where: bonds (distance) C4'-P energy: -5.664 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -4.502 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 2.027778 Total energy: -39.369356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.369356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.122950 (E_RNA) where: Base-Base interactions energy: -23.112 where: short stacking energy: -12.347 Base-Backbone interact. energy: -0.010 local terms energy: -23.000538 where: bonds (distance) C4'-P energy: -4.157 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -6.653 flat angles P-C4'-P energy: -3.613 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 2.188889 Total energy: -24.902202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.902202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.240811 (E_RNA) where: Base-Base interactions energy: -10.894 where: short stacking energy: -2.286 Base-Backbone interact. energy: -0.128 local terms energy: -18.218408 where: bonds (distance) C4'-P energy: -5.787 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -6.650 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: 5.295 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 2.350000 Total energy: -27.680921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.680921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.284132 (E_RNA) where: Base-Base interactions energy: -9.847 where: short stacking energy: -3.350 Base-Backbone interact. energy: -0.071 local terms energy: -20.366002 where: bonds (distance) C4'-P energy: -5.911 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -3.930 flat angles P-C4'-P energy: -0.609 tors. eta vs tors. theta energy: -2.844 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: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -122.076307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.076307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.076307 (E_RNA) where: Base-Base interactions energy: -83.718 where: short stacking energy: -34.189 Base-Backbone interact. energy: -1.364 local terms energy: -36.994543 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 1.061111 Total energy: -117.437772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.437772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.442297 (E_RNA) where: Base-Base interactions energy: -82.887 where: short stacking energy: -32.951 Base-Backbone interact. energy: -0.681 local terms energy: -33.875018 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.097 flat angles P-C4'-P energy: -1.440 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.222222 Total energy: -116.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.281993 (E_RNA) where: Base-Base interactions energy: -77.682 where: short stacking energy: -32.536 Base-Backbone interact. energy: -0.367 local terms energy: -38.232486 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -3.693 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.383333 Total energy: -113.550991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.550991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.609424 (E_RNA) where: Base-Base interactions energy: -78.768 where: short stacking energy: -35.904 Base-Backbone interact. energy: -0.007 local terms energy: -34.834476 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -8.851 flat angles P-C4'-P energy: -4.279 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.544444 Total energy: -96.430944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.430944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.468492 (E_RNA) where: Base-Base interactions energy: -64.379 where: short stacking energy: -26.396 Base-Backbone interact. energy: -0.035 local terms energy: -32.054558 where: bonds (distance) C4'-P energy: -7.074 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -5.958 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.705556 Total energy: -55.710190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.710190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.084952 (E_RNA) where: Base-Base interactions energy: -40.599 where: short stacking energy: -14.445 Base-Backbone interact. energy: -0.028 local terms energy: -15.458388 where: bonds (distance) C4'-P energy: -3.166 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.586 flat angles P-C4'-P energy: 2.223 tors. eta vs tors. theta energy: 0.158 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.866667 Total energy: -32.955498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.955498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.725294 (E_RNA) where: Base-Base interactions energy: -16.226 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.196 local terms energy: -17.303961 where: bonds (distance) C4'-P energy: -6.193 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.512 flat angles P-C4'-P energy: 1.119 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 2.027778 Total energy: -30.576141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.576141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.809822 (E_RNA) where: Base-Base interactions energy: -25.199 where: short stacking energy: -21.782 Base-Backbone interact. energy: -0.561 local terms energy: -12.049550 where: bonds (distance) C4'-P energy: 0.171 bonds (distance) P-C4' energy: -1.365 flat angles C4'-P-C4' energy: -6.045 flat angles P-C4'-P energy: -2.011 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 2.188889 Total energy: -24.589926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.589926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.095602 (E_RNA) where: Base-Base interactions energy: -9.613 where: short stacking energy: -10.092 Base-Backbone interact. energy: -0.540 local terms energy: -22.942227 where: bonds (distance) C4'-P energy: -3.560 bonds (distance) P-C4' energy: -5.946 flat angles C4'-P-C4' energy: -6.119 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 2.350000 Total energy: -25.534080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.534080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.304198 (E_RNA) where: Base-Base interactions energy: -14.966 where: short stacking energy: -10.811 Base-Backbone interact. energy: -0.016 local terms energy: -14.322115 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -5.369 flat angles C4'-P-C4' energy: -1.731 flat angles P-C4'-P energy: -3.334 tors. eta vs tors. theta energy: 2.946 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: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -120.982941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.982941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.982941 (E_RNA) where: Base-Base interactions energy: -85.876 where: short stacking energy: -34.235 Base-Backbone interact. energy: -0.002 local terms energy: -35.104796 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -6.701 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 1.061111 Total energy: -116.100778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.100778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.111653 (E_RNA) where: Base-Base interactions energy: -84.217 where: short stacking energy: -34.082 Base-Backbone interact. energy: -0.000 local terms energy: -31.894633 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -5.336 flat angles C4'-P-C4' energy: -5.385 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.222222 Total energy: -114.498543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.498543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.498543 (E_RNA) where: Base-Base interactions energy: -80.421 where: short stacking energy: -30.742 Base-Backbone interact. energy: -1.129 local terms energy: -32.948191 where: bonds (distance) C4'-P energy: -7.196 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.388 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.383333 Total energy: -100.088503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.088503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.091563 (E_RNA) where: Base-Base interactions energy: -66.181 where: short stacking energy: -27.559 Base-Backbone interact. energy: -0.001 local terms energy: -33.909603 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -6.419 flat angles C4'-P-C4' energy: -7.229 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.544444 Total energy: -94.700101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.700101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.700101 (E_RNA) where: Base-Base interactions energy: -64.711 where: short stacking energy: -25.427 Base-Backbone interact. energy: -0.726 local terms energy: -29.263859 where: bonds (distance) C4'-P energy: -3.992 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.705556 Total energy: -73.164454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.164454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.242701 (E_RNA) where: Base-Base interactions energy: -53.213 where: short stacking energy: -23.610 Base-Backbone interact. energy: -0.120 local terms energy: -19.909665 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -1.028 flat angles P-C4'-P energy: -2.370 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.866667 Total energy: -41.383497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.383497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.001657 (E_RNA) where: Base-Base interactions energy: -25.432 where: short stacking energy: -9.134 Base-Backbone interact. energy: -0.009 local terms energy: -18.561278 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -4.646 flat angles C4'-P-C4' energy: -6.763 flat angles P-C4'-P energy: -2.215 tors. eta vs tors. theta energy: 2.850 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 2.027778 Total energy: -28.302414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.302414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.051830 (E_RNA) where: Base-Base interactions energy: -21.292 where: short stacking energy: -21.292 Base-Backbone interact. energy: -0.054 local terms energy: -14.706164 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -2.945 flat angles C4'-P-C4' energy: -4.834 flat angles P-C4'-P energy: -1.807 tors. eta vs tors. theta energy: 0.924 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: 9, replica: 7 ===================================== Write number: 59 Temperature: 2.188889 Total energy: -33.105628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.105628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.415209 (E_RNA) where: Base-Base interactions energy: -20.617 where: short stacking energy: -14.627 Base-Backbone interact. energy: -0.062 local terms energy: -13.736413 where: bonds (distance) C4'-P energy: -4.147 bonds (distance) P-C4' energy: -2.339 flat angles C4'-P-C4' energy: -3.569 flat angles P-C4'-P energy: -3.327 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 2.350000 Total energy: -22.516248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.516248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.612035 (E_RNA) where: Base-Base interactions energy: -15.000 where: short stacking energy: -9.543 Base-Backbone interact. energy: -0.054 local terms energy: -12.557238 where: bonds (distance) C4'-P energy: 2.896 bonds (distance) P-C4' energy: -6.220 flat angles C4'-P-C4' energy: -3.792 flat angles P-C4'-P energy: -3.055 tors. eta vs tors. theta energy: -2.385 Dist. restrs. and SS energy: 5.096 (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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -121.556619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.556619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.556619 (E_RNA) where: Base-Base interactions energy: -81.610 where: short stacking energy: -32.923 Base-Backbone interact. energy: -1.413 local terms energy: -38.533447 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 1.061111 Total energy: -112.007974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.007974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.057280 (E_RNA) where: Base-Base interactions energy: -77.850 where: short stacking energy: -33.376 Base-Backbone interact. energy: -0.001 local terms energy: -34.206546 where: bonds (distance) C4'-P energy: -6.157 bonds (distance) P-C4' energy: -8.244 flat angles C4'-P-C4' energy: -8.704 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -6.233 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.222222 Total energy: -110.419674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.419674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.574977 (E_RNA) where: Base-Base interactions energy: -77.594 where: short stacking energy: -32.675 Base-Backbone interact. energy: -0.000 local terms energy: -32.980857 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -6.256 flat angles C4'-P-C4' energy: -6.159 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.383333 Total energy: -103.934924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.063339 (E_RNA) where: Base-Base interactions energy: -69.095 where: short stacking energy: -27.000 Base-Backbone interact. energy: -0.206 local terms energy: -34.762281 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -7.045 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.544444 Total energy: -56.588389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.588389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.332352 (E_RNA) where: Base-Base interactions energy: -32.279 where: short stacking energy: -22.224 Base-Backbone interact. energy: -0.070 local terms energy: -26.982515 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -4.759 flat angles P-C4'-P energy: -1.494 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 2.744 (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: 6 ===================================== Write number: 60 Temperature: 1.705556 Total energy: -69.121175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.121175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.542922 (E_RNA) where: Base-Base interactions energy: -45.265 where: short stacking energy: -18.539 Base-Backbone interact. energy: -0.001 local terms energy: -24.276966 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -4.563 flat angles C4'-P-C4' energy: -4.192 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.866667 Total energy: -51.485448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.485448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.801303 (E_RNA) where: Base-Base interactions energy: -32.418 where: short stacking energy: -11.512 Base-Backbone interact. energy: 0.501 local terms energy: -19.883952 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -5.044 flat angles P-C4'-P energy: -0.413 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 2.027778 Total energy: -32.702041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.702041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.279752 (E_RNA) where: Base-Base interactions energy: -22.261 where: short stacking energy: -8.905 Base-Backbone interact. energy: 0.314 local terms energy: -15.332859 where: bonds (distance) C4'-P energy: -2.703 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -2.267 flat angles P-C4'-P energy: 2.802 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 2.188889 Total energy: -31.120427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.120427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.705058 (E_RNA) where: Base-Base interactions energy: -18.738 where: short stacking energy: -7.119 Base-Backbone interact. energy: -0.041 local terms energy: -16.925757 where: bonds (distance) C4'-P energy: -2.227 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -5.814 flat angles P-C4'-P energy: -4.080 tors. eta vs tors. theta energy: 2.521 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 2.350000 Total energy: -22.398589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.398589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.115282 (E_RNA) where: Base-Base interactions energy: -11.167 where: short stacking energy: -6.010 Base-Backbone interact. energy: -0.100 local terms energy: -14.848073 where: bonds (distance) C4'-P energy: -5.356 bonds (distance) P-C4' energy: -5.916 flat angles C4'-P-C4' energy: -5.440 flat angles P-C4'-P energy: 0.434 tors. eta vs tors. theta energy: 1.431 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -121.916316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.916316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.916316 (E_RNA) where: Base-Base interactions energy: -84.117 where: short stacking energy: -35.257 Base-Backbone interact. energy: -0.385 local terms energy: -37.413902 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -7.735 flat angles C4'-P-C4' energy: -7.884 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 1.061111 Total energy: -113.696023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.696023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.869949 (E_RNA) where: Base-Base interactions energy: -73.861 where: short stacking energy: -28.523 Base-Backbone interact. energy: -1.720 local terms energy: -38.288461 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -9.656 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.222222 Total energy: -110.685859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.685859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.686469 (E_RNA) where: Base-Base interactions energy: -80.656 where: short stacking energy: -33.136 Base-Backbone interact. energy: -0.381 local terms energy: -29.649361 where: bonds (distance) C4'-P energy: -4.230 bonds (distance) P-C4' energy: -5.352 flat angles C4'-P-C4' energy: -7.103 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.383333 Total energy: -112.430391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.430391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.458604 (E_RNA) where: Base-Base interactions energy: -78.636 where: short stacking energy: -29.912 Base-Backbone interact. energy: -1.468 local terms energy: -32.355314 where: bonds (distance) C4'-P energy: -4.834 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -6.343 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.544444 Total energy: -98.229041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.229041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.371575 (E_RNA) where: Base-Base interactions energy: -68.128 where: short stacking energy: -26.384 Base-Backbone interact. energy: -0.013 local terms energy: -30.230362 where: bonds (distance) C4'-P energy: -3.953 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.573 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.705556 Total energy: -76.241159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.241159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.331921 (E_RNA) where: Base-Base interactions energy: -52.962 where: short stacking energy: -19.775 Base-Backbone interact. energy: -0.091 local terms energy: -23.279616 where: bonds (distance) C4'-P energy: -4.616 bonds (distance) P-C4' energy: -0.060 flat angles C4'-P-C4' energy: -8.120 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.866667 Total energy: -41.539984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.539984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.928834 (E_RNA) where: Base-Base interactions energy: -26.562 where: short stacking energy: -12.757 Base-Backbone interact. energy: 1.264 local terms energy: -20.630891 where: bonds (distance) C4'-P energy: -1.915 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -4.400 flat angles P-C4'-P energy: -3.869 tors. eta vs tors. theta energy: -2.018 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 2.027778 Total energy: -72.567554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.567554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.706564 (E_RNA) where: Base-Base interactions energy: -52.745 where: short stacking energy: -16.454 Base-Backbone interact. energy: -0.001 local terms energy: -19.960151 where: bonds (distance) C4'-P energy: -4.976 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -3.024 flat angles P-C4'-P energy: -0.578 tors. eta vs tors. theta energy: -2.055 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 2.188889 Total energy: -30.308978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.308978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.779529 (E_RNA) where: Base-Base interactions energy: -20.845 where: short stacking energy: -4.742 Base-Backbone interact. energy: -0.161 local terms energy: -10.773957 where: bonds (distance) C4'-P energy: -3.353 bonds (distance) P-C4' energy: -0.372 flat angles C4'-P-C4' energy: -0.515 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: 0.018 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 2.350000 Total energy: -24.241187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.241187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.975391 (E_RNA) where: Base-Base interactions energy: -12.618 where: short stacking energy: -2.769 Base-Backbone interact. energy: -0.022 local terms energy: -14.335488 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -5.690 flat angles C4'-P-C4' energy: 1.178 flat angles P-C4'-P energy: -1.864 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -122.900317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.900317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.900317 (E_RNA) where: Base-Base interactions energy: -83.548 where: short stacking energy: -34.138 Base-Backbone interact. energy: -0.350 local terms energy: -39.002414 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -8.351 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 1.061111 Total energy: -114.567694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.567694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.694762 (E_RNA) where: Base-Base interactions energy: -80.769 where: short stacking energy: -31.906 Base-Backbone interact. energy: -0.903 local terms energy: -33.021983 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -5.685 flat angles P-C4'-P energy: -1.925 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.222222 Total energy: -113.361989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.361989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.448175 (E_RNA) where: Base-Base interactions energy: -79.668 where: short stacking energy: -33.415 Base-Backbone interact. energy: -2.391 local terms energy: -31.389220 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -2.683 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.383333 Total energy: -112.170378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.170378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.170378 (E_RNA) where: Base-Base interactions energy: -77.551 where: short stacking energy: -32.727 Base-Backbone interact. energy: 0.190 local terms energy: -34.809169 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -1.000 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.544444 Total energy: -89.848861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.848861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.848861 (E_RNA) where: Base-Base interactions energy: -67.286 where: short stacking energy: -27.791 Base-Backbone interact. energy: -0.687 local terms energy: -21.875803 where: bonds (distance) C4'-P energy: -5.150 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -3.069 flat angles P-C4'-P energy: -0.462 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.705556 Total energy: -45.497434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.497434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.626524 (E_RNA) where: Base-Base interactions energy: -30.483 where: short stacking energy: -17.019 Base-Backbone interact. energy: -0.001 local terms energy: -19.142291 where: bonds (distance) C4'-P energy: -6.395 bonds (distance) P-C4' energy: -5.690 flat angles C4'-P-C4' energy: -5.449 flat angles P-C4'-P energy: -0.095 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.866667 Total energy: -48.816336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.816336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.591473 (E_RNA) where: Base-Base interactions energy: -28.393 where: short stacking energy: -13.268 Base-Backbone interact. energy: -0.004 local terms energy: -21.195047 where: bonds (distance) C4'-P energy: -4.206 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.144 flat angles P-C4'-P energy: -0.677 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 2.027778 Total energy: -27.279590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.279590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.234485 (E_RNA) where: Base-Base interactions energy: -14.774 where: short stacking energy: -8.979 Base-Backbone interact. energy: -0.127 local terms energy: -16.334380 where: bonds (distance) C4'-P energy: -4.438 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -4.624 flat angles P-C4'-P energy: -0.559 tors. eta vs tors. theta energy: -0.159 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 2.188889 Total energy: -23.133357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.133357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.332905 (E_RNA) where: Base-Base interactions energy: -24.007 where: short stacking energy: -5.416 Base-Backbone interact. energy: 0.914 local terms energy: -1.239892 where: bonds (distance) C4'-P energy: 0.855 bonds (distance) P-C4' energy: -2.793 flat angles C4'-P-C4' energy: -1.327 flat angles P-C4'-P energy: -0.196 tors. eta vs tors. theta energy: 2.221 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 2.350000 Total energy: -21.050162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.050162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.165566 (E_RNA) where: Base-Base interactions energy: -9.739 where: short stacking energy: -6.458 Base-Backbone interact. energy: -0.259 local terms energy: -18.167294 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -5.198 flat angles P-C4'-P energy: -1.888 tors. eta vs tors. theta energy: 2.668 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -121.059557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.059557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.059557 (E_RNA) where: Base-Base interactions energy: -84.067 where: short stacking energy: -34.576 Base-Backbone interact. energy: -0.620 local terms energy: -36.372527 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 1.061111 Total energy: -115.180422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.180422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.180422 (E_RNA) where: Base-Base interactions energy: -78.745 where: short stacking energy: -29.688 Base-Backbone interact. energy: -0.653 local terms energy: -35.782350 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -6.683 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.222222 Total energy: -112.473950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.473950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.574190 (E_RNA) where: Base-Base interactions energy: -77.431 where: short stacking energy: -32.519 Base-Backbone interact. energy: -0.138 local terms energy: -35.004716 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.852 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.383333 Total energy: -104.996952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.996952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.002090 (E_RNA) where: Base-Base interactions energy: -72.489 where: short stacking energy: -32.213 Base-Backbone interact. energy: -0.001 local terms energy: -32.511761 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -3.802 flat angles P-C4'-P energy: -3.558 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.544444 Total energy: -58.435492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.435492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.831878 (E_RNA) where: Base-Base interactions energy: -37.676 where: short stacking energy: -21.466 Base-Backbone interact. energy: -0.059 local terms energy: -22.096842 where: bonds (distance) C4'-P energy: -4.963 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -1.196 tors. eta vs tors. theta energy: -0.111 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.705556 Total energy: -76.739825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.739825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.978275 (E_RNA) where: Base-Base interactions energy: -56.311 where: short stacking energy: -25.102 Base-Backbone interact. energy: -0.017 local terms energy: -20.649786 where: bonds (distance) C4'-P energy: -4.736 bonds (distance) P-C4' energy: -6.027 flat angles C4'-P-C4' energy: -4.895 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.866667 Total energy: -38.153879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.153879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.406401 (E_RNA) where: Base-Base interactions energy: -23.868 where: short stacking energy: -9.148 Base-Backbone interact. energy: -1.711 local terms energy: -17.827542 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -4.605 flat angles C4'-P-C4' energy: -4.865 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: 4.045 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: 8, replica: 7 ===================================== Write number: 63 Temperature: 2.027778 Total energy: -25.227337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.227337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.643916 (E_RNA) where: Base-Base interactions energy: -16.059 where: short stacking energy: -10.220 Base-Backbone interact. energy: 5.625 local terms energy: -19.209197 where: bonds (distance) C4'-P energy: -3.701 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -5.316 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: 2.936 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 2.188889 Total energy: -24.161344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.161344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.223582 (E_RNA) where: Base-Base interactions energy: -13.145 where: short stacking energy: -6.836 Base-Backbone interact. energy: -0.509 local terms energy: -14.569577 where: bonds (distance) C4'-P energy: -4.987 bonds (distance) P-C4' energy: -5.475 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: 3.116 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 2.350000 Total energy: -18.644326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -18.644326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -21.926976 (E_RNA) where: Base-Base interactions energy: -3.112 where: short stacking energy: -1.154 Base-Backbone interact. energy: -0.130 local terms energy: -18.685052 where: bonds (distance) C4'-P energy: -5.376 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: 0.820 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -120.556567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.556567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.556567 (E_RNA) where: Base-Base interactions energy: -87.789 where: short stacking energy: -38.095 Base-Backbone interact. energy: -0.003 local terms energy: -32.765401 where: bonds (distance) C4'-P energy: -6.321 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.364 flat angles P-C4'-P energy: -3.651 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 1.061111 Total energy: -118.342445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.342445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.351479 (E_RNA) where: Base-Base interactions energy: -84.373 where: short stacking energy: -36.859 Base-Backbone interact. energy: -0.015 local terms energy: -33.963477 where: bonds (distance) C4'-P energy: -3.556 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.605 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.222222 Total energy: -113.950299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.950299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.023654 (E_RNA) where: Base-Base interactions energy: -77.718 where: short stacking energy: -31.066 Base-Backbone interact. energy: -0.741 local terms energy: -35.565253 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -2.921 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.383333 Total energy: -104.025182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.025182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.025182 (E_RNA) where: Base-Base interactions energy: -69.402 where: short stacking energy: -29.858 Base-Backbone interact. energy: -0.041 local terms energy: -34.581964 where: bonds (distance) C4'-P energy: -5.448 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.544444 Total energy: -60.839110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.839110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.449930 (E_RNA) where: Base-Base interactions energy: -38.562 where: short stacking energy: -19.530 Base-Backbone interact. energy: -0.018 local terms energy: -22.870089 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -5.318 flat angles C4'-P-C4' energy: -4.563 flat angles P-C4'-P energy: -2.356 tors. eta vs tors. theta energy: -3.278 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.705556 Total energy: -54.542856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.542856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.303587 (E_RNA) where: Base-Base interactions energy: -32.165 where: short stacking energy: -18.478 Base-Backbone interact. energy: -0.024 local terms energy: -25.114378 where: bonds (distance) C4'-P energy: -2.094 bonds (distance) P-C4' energy: -6.844 flat angles C4'-P-C4' energy: -7.698 flat angles P-C4'-P energy: -4.643 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.866667 Total energy: -38.182121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.182121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.275223 (E_RNA) where: Base-Base interactions energy: -15.953 where: short stacking energy: -9.988 Base-Backbone interact. energy: -1.472 local terms energy: -22.849664 where: bonds (distance) C4'-P energy: -5.278 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -6.035 flat angles P-C4'-P energy: -3.843 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 2.027778 Total energy: -35.827726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.827726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.609998 (E_RNA) where: Base-Base interactions energy: -14.361 where: short stacking energy: -3.381 Base-Backbone interact. energy: 0.108 local terms energy: -25.357234 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -5.681 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 2.188889 Total energy: -22.766028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.766028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.170592 (E_RNA) where: Base-Base interactions energy: -9.123 where: short stacking energy: -4.246 Base-Backbone interact. energy: -0.224 local terms energy: -19.823152 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -4.675 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: 4.674 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: 10, replica: 4 ===================================== Write number: 64 Temperature: 2.350000 Total energy: -23.466349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.466349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.465969 (E_RNA) where: Base-Base interactions energy: -8.805 where: short stacking energy: -5.236 Base-Backbone interact. energy: 1.214 local terms energy: -22.875473 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -6.950 flat angles P-C4'-P energy: -1.151 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -122.307159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.307159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.307159 (E_RNA) where: Base-Base interactions energy: -84.203 where: short stacking energy: -35.282 Base-Backbone interact. energy: -0.003 local terms energy: -38.100892 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 1.061111 Total energy: -116.587968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.587968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.599475 (E_RNA) where: Base-Base interactions energy: -78.805 where: short stacking energy: -32.180 Base-Backbone interact. energy: -0.000 local terms energy: -37.794158 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.222222 Total energy: -111.332397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.332397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.346419 (E_RNA) where: Base-Base interactions energy: -77.680 where: short stacking energy: -30.323 Base-Backbone interact. energy: -1.317 local terms energy: -32.348855 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -6.981 flat angles C4'-P-C4' energy: -4.477 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.383333 Total energy: -95.180004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.180004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.261430 (E_RNA) where: Base-Base interactions energy: -67.014 where: short stacking energy: -27.891 Base-Backbone interact. energy: -0.014 local terms energy: -28.233505 where: bonds (distance) C4'-P energy: -4.338 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -5.805 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.544444 Total energy: -48.823658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.823658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.878829 (E_RNA) where: Base-Base interactions energy: -23.980 where: short stacking energy: -22.143 Base-Backbone interact. energy: -0.083 local terms energy: -30.816150 where: bonds (distance) C4'-P energy: -4.881 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.850 flat angles P-C4'-P energy: -4.157 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.705556 Total energy: -46.916010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.916010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.714652 (E_RNA) where: Base-Base interactions energy: -32.673 where: short stacking energy: -14.054 Base-Backbone interact. energy: -0.000 local terms energy: -15.041752 where: bonds (distance) C4'-P energy: -0.273 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -3.567 flat angles P-C4'-P energy: -0.793 tors. eta vs tors. theta energy: -1.793 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.866667 Total energy: -43.354390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.354390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.895712 (E_RNA) where: Base-Base interactions energy: -32.553 where: short stacking energy: -10.058 Base-Backbone interact. energy: -0.076 local terms energy: -12.267351 where: bonds (distance) C4'-P energy: -6.595 bonds (distance) P-C4' energy: -1.830 flat angles C4'-P-C4' energy: -5.838 flat angles P-C4'-P energy: 3.180 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 2.027778 Total energy: -52.321306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.321306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.901858 (E_RNA) where: Base-Base interactions energy: -43.172 where: short stacking energy: -14.508 Base-Backbone interact. energy: -0.032 local terms energy: -9.698444 where: bonds (distance) C4'-P energy: -3.456 bonds (distance) P-C4' energy: -4.523 flat angles C4'-P-C4' energy: -2.815 flat angles P-C4'-P energy: -0.737 tors. eta vs tors. theta energy: 1.833 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 2.188889 Total energy: -25.991416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.991416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.789566 (E_RNA) where: Base-Base interactions energy: -11.293 where: short stacking energy: 0.800 Base-Backbone interact. energy: 0.270 local terms energy: -17.766331 where: bonds (distance) C4'-P energy: -7.745 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -1.892 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: 3.578 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 2.350000 Total energy: -27.236221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.236221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.813558 (E_RNA) where: Base-Base interactions energy: -19.372 where: short stacking energy: -13.518 Base-Backbone interact. energy: -0.068 local terms energy: -10.373323 where: bonds (distance) C4'-P energy: -3.315 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: 3.324 flat angles P-C4'-P energy: -1.294 tors. eta vs tors. theta energy: -2.213 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -124.142213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.142213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.189138 (E_RNA) where: Base-Base interactions energy: -84.864 where: short stacking energy: -35.890 Base-Backbone interact. energy: -0.341 local terms energy: -38.984338 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -5.794 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 1.061111 Total energy: -114.609700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.609700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.609700 (E_RNA) where: Base-Base interactions energy: -79.161 where: short stacking energy: -32.504 Base-Backbone interact. energy: -0.006 local terms energy: -35.442369 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -8.574 flat angles P-C4'-P energy: -2.829 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.222222 Total energy: -111.293767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.293767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.508721 (E_RNA) where: Base-Base interactions energy: -76.868 where: short stacking energy: -31.943 Base-Backbone interact. energy: -1.122 local terms energy: -33.518547 where: bonds (distance) C4'-P energy: -5.742 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.476 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.383333 Total energy: -68.145198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.145198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.102192 (E_RNA) where: Base-Base interactions energy: -38.953 where: short stacking energy: -27.323 Base-Backbone interact. energy: -0.088 local terms energy: -33.061024 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -3.475 tors. eta vs tors. theta energy: -6.032 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.544444 Total energy: -98.730139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.730139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.730139 (E_RNA) where: Base-Base interactions energy: -67.702 where: short stacking energy: -27.657 Base-Backbone interact. energy: -0.001 local terms energy: -31.027354 where: bonds (distance) C4'-P energy: -6.433 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -7.358 flat angles P-C4'-P energy: -3.268 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.705556 Total energy: -46.480820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.480820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.850450 (E_RNA) where: Base-Base interactions energy: -34.567 where: short stacking energy: -23.395 Base-Backbone interact. energy: -0.098 local terms energy: -13.186016 where: bonds (distance) C4'-P energy: -4.097 bonds (distance) P-C4' energy: -0.086 flat angles C4'-P-C4' energy: -3.561 flat angles P-C4'-P energy: -0.689 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.866667 Total energy: -46.069562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.069562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.479896 (E_RNA) where: Base-Base interactions energy: -36.691 where: short stacking energy: -22.970 Base-Backbone interact. energy: -0.023 local terms energy: -14.766361 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -2.734 flat angles C4'-P-C4' energy: -4.916 flat angles P-C4'-P energy: 0.517 tors. eta vs tors. theta energy: -1.131 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 2.027778 Total energy: -37.651686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.651686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.228973 (E_RNA) where: Base-Base interactions energy: -22.523 where: short stacking energy: -5.532 Base-Backbone interact. energy: -0.124 local terms energy: -18.582661 where: bonds (distance) C4'-P energy: -5.361 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -3.119 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: 3.063 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 2.188889 Total energy: -26.683225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.683225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.479176 (E_RNA) where: Base-Base interactions energy: -13.546 where: short stacking energy: -15.564 Base-Backbone interact. energy: 0.055 local terms energy: -16.988726 where: bonds (distance) C4'-P energy: -1.788 bonds (distance) P-C4' energy: -4.363 flat angles C4'-P-C4' energy: -7.503 flat angles P-C4'-P energy: -3.446 tors. eta vs tors. theta energy: 0.111 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: 10, replica: 1 ===================================== Write number: 66 Temperature: 2.350000 Total energy: -27.157633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.157633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.889628 (E_RNA) where: Base-Base interactions energy: -10.555 where: short stacking energy: -10.169 Base-Backbone interact. energy: -0.202 local terms energy: -22.133405 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -1.847 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: 0.285 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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -117.719050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.719050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.719050 (E_RNA) where: Base-Base interactions energy: -83.152 where: short stacking energy: -34.572 Base-Backbone interact. energy: -0.017 local terms energy: -34.550900 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.668 flat angles C4'-P-C4' energy: -7.928 flat angles P-C4'-P energy: -2.074 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 1.061111 Total energy: -118.368753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.368753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.528996 (E_RNA) where: Base-Base interactions energy: -77.585 where: short stacking energy: -29.104 Base-Backbone interact. energy: -1.256 local terms energy: -39.688066 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -9.804 flat angles C4'-P-C4' energy: -6.552 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.222222 Total energy: -110.470231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.470231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.470231 (E_RNA) where: Base-Base interactions energy: -77.611 where: short stacking energy: -31.580 Base-Backbone interact. energy: -0.247 local terms energy: -32.611661 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -6.825 flat angles C4'-P-C4' energy: -6.625 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.383333 Total energy: -101.076164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.076164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.114077 (E_RNA) where: Base-Base interactions energy: -71.199 where: short stacking energy: -31.403 Base-Backbone interact. energy: -0.035 local terms energy: -29.880485 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -5.318 flat angles C4'-P-C4' energy: -6.073 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.544444 Total energy: -91.001833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.001833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.030285 (E_RNA) where: Base-Base interactions energy: -66.865 where: short stacking energy: -24.352 Base-Backbone interact. energy: -0.073 local terms energy: -24.092597 where: bonds (distance) C4'-P energy: -2.529 bonds (distance) P-C4' energy: -4.998 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.705556 Total energy: -49.430083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.430083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.171022 (E_RNA) where: Base-Base interactions energy: -23.267 where: short stacking energy: -10.499 Base-Backbone interact. energy: -0.055 local terms energy: -27.848927 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -5.790 flat angles C4'-P-C4' energy: -6.965 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.866667 Total energy: -37.834340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.834340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.792904 (E_RNA) where: Base-Base interactions energy: -24.103 where: short stacking energy: -12.781 Base-Backbone interact. energy: -0.001 local terms energy: -15.688890 where: bonds (distance) C4'-P energy: -1.879 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -0.254 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 1.959 (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: 4 ===================================== Write number: 67 Temperature: 2.027778 Total energy: -30.752867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.752867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.594992 (E_RNA) where: Base-Base interactions energy: -19.633 where: short stacking energy: -8.105 Base-Backbone interact. energy: -0.769 local terms energy: -12.193806 where: bonds (distance) C4'-P energy: -4.514 bonds (distance) P-C4' energy: -2.157 flat angles C4'-P-C4' energy: -5.255 flat angles P-C4'-P energy: -1.971 tors. eta vs tors. theta energy: 1.704 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 2.188889 Total energy: -28.829294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.829294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.794549 (E_RNA) where: Base-Base interactions energy: -18.348 where: short stacking energy: -17.153 Base-Backbone interact. energy: -0.585 local terms energy: -17.862098 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -2.793 flat angles C4'-P-C4' energy: -3.350 flat angles P-C4'-P energy: -0.866 tors. eta vs tors. theta energy: -2.909 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: 10, replica: 1 ===================================== Write number: 67 Temperature: 2.350000 Total energy: -26.321393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.321393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.095819 (E_RNA) where: Base-Base interactions energy: -15.168 where: short stacking energy: -4.509 Base-Backbone interact. energy: -0.046 local terms energy: -13.881922 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -3.236 flat angles P-C4'-P energy: -0.127 tors. eta vs tors. theta energy: 2.248 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -121.008844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.008844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.008844 (E_RNA) where: Base-Base interactions energy: -82.645 where: short stacking energy: -34.186 Base-Backbone interact. energy: -0.745 local terms energy: -37.618386 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.632 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 1.061111 Total energy: -113.370744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.370744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.370744 (E_RNA) where: Base-Base interactions energy: -82.590 where: short stacking energy: -34.760 Base-Backbone interact. energy: -1.160 local terms energy: -29.620940 where: bonds (distance) C4'-P energy: -4.330 bonds (distance) P-C4' energy: -6.607 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.222222 Total energy: -108.651068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.651068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.651068 (E_RNA) where: Base-Base interactions energy: -77.516 where: short stacking energy: -30.761 Base-Backbone interact. energy: -0.395 local terms energy: -30.739923 where: bonds (distance) C4'-P energy: -7.066 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -4.739 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.383333 Total energy: -101.587987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.587987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.587987 (E_RNA) where: Base-Base interactions energy: -74.745 where: short stacking energy: -26.604 Base-Backbone interact. energy: -0.180 local terms energy: -26.662638 where: bonds (distance) C4'-P energy: -3.787 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -2.340 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.544444 Total energy: -101.563218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.563218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.563218 (E_RNA) where: Base-Base interactions energy: -70.856 where: short stacking energy: -29.497 Base-Backbone interact. energy: -0.007 local terms energy: -30.700375 where: bonds (distance) C4'-P energy: -3.275 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -6.078 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.705556 Total energy: -83.032451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.032451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.093749 (E_RNA) where: Base-Base interactions energy: -59.468 where: short stacking energy: -25.698 Base-Backbone interact. energy: -0.001 local terms energy: -23.625327 where: bonds (distance) C4'-P energy: -3.867 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -1.982 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.866667 Total energy: -30.593476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.593476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.956685 (E_RNA) where: Base-Base interactions energy: -10.900 where: short stacking energy: -7.731 Base-Backbone interact. energy: -0.167 local terms energy: -25.890320 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -5.432 flat angles C4'-P-C4' energy: -4.715 flat angles P-C4'-P energy: -3.020 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 6.363 (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: 68 Temperature: 2.027778 Total energy: -37.739730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.739730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.119898 (E_RNA) where: Base-Base interactions energy: -18.002 where: short stacking energy: -17.216 Base-Backbone interact. energy: 0.153 local terms energy: -23.270020 where: bonds (distance) C4'-P energy: -6.019 bonds (distance) P-C4' energy: -6.152 flat angles C4'-P-C4' energy: -5.647 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 2.188889 Total energy: -37.438294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.438294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.933299 (E_RNA) where: Base-Base interactions energy: -23.699 where: short stacking energy: -12.238 Base-Backbone interact. energy: -0.036 local terms energy: -16.198484 where: bonds (distance) C4'-P energy: -4.114 bonds (distance) P-C4' energy: -0.948 flat angles C4'-P-C4' energy: -7.219 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: 1.891 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 2.350000 Total energy: -19.820353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.820353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.441419 (E_RNA) where: Base-Base interactions energy: -18.380 where: short stacking energy: -10.830 Base-Backbone interact. energy: 0.274 local terms energy: -11.335794 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -0.706 flat angles C4'-P-C4' energy: -1.020 flat angles P-C4'-P energy: -1.455 tors. eta vs tors. theta energy: -1.038 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -122.861656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.861656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.861656 (E_RNA) where: Base-Base interactions energy: -87.370 where: short stacking energy: -33.959 Base-Backbone interact. energy: -0.897 local terms energy: -34.594806 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -4.294 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 1.061111 Total energy: -113.285357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.285357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.419498 (E_RNA) where: Base-Base interactions energy: -75.970 where: short stacking energy: -32.108 Base-Backbone interact. energy: -0.651 local terms energy: -36.797920 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.222222 Total energy: -109.521075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.521075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.521075 (E_RNA) where: Base-Base interactions energy: -76.818 where: short stacking energy: -30.838 Base-Backbone interact. energy: -0.572 local terms energy: -32.131310 where: bonds (distance) C4'-P energy: -6.194 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.383333 Total energy: -107.025037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.025037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.367694 (E_RNA) where: Base-Base interactions energy: -73.826 where: short stacking energy: -32.045 Base-Backbone interact. energy: -0.455 local terms energy: -33.086994 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -5.991 flat angles C4'-P-C4' energy: -5.962 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.544444 Total energy: -97.916276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.916276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.926138 (E_RNA) where: Base-Base interactions energy: -73.683 where: short stacking energy: -29.117 Base-Backbone interact. energy: -0.463 local terms energy: -23.780042 where: bonds (distance) C4'-P energy: -3.974 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -5.548 flat angles P-C4'-P energy: 0.916 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.705556 Total energy: -44.685015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.685015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.814880 (E_RNA) where: Base-Base interactions energy: -29.942 where: short stacking energy: -14.852 Base-Backbone interact. energy: -0.290 local terms energy: -16.582944 where: bonds (distance) C4'-P energy: -3.713 bonds (distance) P-C4' energy: -5.956 flat angles C4'-P-C4' energy: -5.667 flat angles P-C4'-P energy: -0.175 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.866667 Total energy: -29.516004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.516004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.051391 (E_RNA) where: Base-Base interactions energy: -14.837 where: short stacking energy: -5.904 Base-Backbone interact. energy: -0.087 local terms energy: -15.127066 where: bonds (distance) C4'-P energy: -4.089 bonds (distance) P-C4' energy: -7.109 flat angles C4'-P-C4' energy: -1.545 flat angles P-C4'-P energy: -2.456 tors. eta vs tors. theta energy: 0.072 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 2.027778 Total energy: -37.074606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.074606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.596959 (E_RNA) where: Base-Base interactions energy: -23.261 where: short stacking energy: -13.638 Base-Backbone interact. energy: -0.020 local terms energy: -16.316114 where: bonds (distance) C4'-P energy: -4.678 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -0.184 flat angles P-C4'-P energy: -2.467 tors. eta vs tors. theta energy: -1.657 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 2.188889 Total energy: -28.267573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.267573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.275365 (E_RNA) where: Base-Base interactions energy: -18.639 where: short stacking energy: -8.954 Base-Backbone interact. energy: -0.070 local terms energy: -13.566446 where: bonds (distance) C4'-P energy: -3.022 bonds (distance) P-C4' energy: -5.995 flat angles C4'-P-C4' energy: -5.215 flat angles P-C4'-P energy: -2.838 tors. eta vs tors. theta energy: 3.503 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 2.350000 Total energy: -27.921048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.921048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.577683 (E_RNA) where: Base-Base interactions energy: -18.678 where: short stacking energy: -9.225 Base-Backbone interact. energy: -0.117 local terms energy: -11.782731 where: bonds (distance) C4'-P energy: -2.413 bonds (distance) P-C4' energy: -5.918 flat angles C4'-P-C4' energy: -2.711 flat angles P-C4'-P energy: -1.230 tors. eta vs tors. theta energy: 0.489 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: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -116.513602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.513602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.513602 (E_RNA) where: Base-Base interactions energy: -76.779 where: short stacking energy: -30.603 Base-Backbone interact. energy: -1.426 local terms energy: -38.308434 where: bonds (distance) C4'-P energy: -5.547 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 1.061111 Total energy: -119.475767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.475767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.475767 (E_RNA) where: Base-Base interactions energy: -83.370 where: short stacking energy: -34.838 Base-Backbone interact. energy: -1.085 local terms energy: -35.020782 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.125 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.222222 Total energy: -111.617176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.617176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.671618 (E_RNA) where: Base-Base interactions energy: -76.172 where: short stacking energy: -32.914 Base-Backbone interact. energy: -0.113 local terms energy: -35.386318 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.758 flat angles C4'-P-C4' energy: -6.944 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.383333 Total energy: -106.549241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.549241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.725053 (E_RNA) where: Base-Base interactions energy: -80.142 where: short stacking energy: -33.111 Base-Backbone interact. energy: -0.746 local terms energy: -25.837261 where: bonds (distance) C4'-P energy: -2.223 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -6.303 flat angles P-C4'-P energy: -1.342 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.544444 Total energy: -101.489768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.489768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.489768 (E_RNA) where: Base-Base interactions energy: -75.503 where: short stacking energy: -31.303 Base-Backbone interact. energy: -0.190 local terms energy: -25.796530 where: bonds (distance) C4'-P energy: -4.413 bonds (distance) P-C4' energy: -5.106 flat angles C4'-P-C4' energy: -5.612 flat angles P-C4'-P energy: -2.562 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.705556 Total energy: -52.183857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.183857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.311176 (E_RNA) where: Base-Base interactions energy: -30.643 where: short stacking energy: -12.501 Base-Backbone interact. energy: -0.229 local terms energy: -22.439051 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -5.495 flat angles C4'-P-C4' energy: -5.857 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.866667 Total energy: -52.233695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.233695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.342472 (E_RNA) where: Base-Base interactions energy: -30.421 where: short stacking energy: -13.039 Base-Backbone interact. energy: -0.024 local terms energy: -22.898095 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -6.640 flat angles C4'-P-C4' energy: -2.987 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 2.027778 Total energy: -38.078835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.078835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -41.629961 (E_RNA) where: Base-Base interactions energy: -21.760 where: short stacking energy: -11.876 Base-Backbone interact. energy: 0.530 local terms energy: -20.399718 where: bonds (distance) C4'-P energy: -1.986 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -6.389 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -0.730 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: 9, replica: 6 ===================================== Write number: 70 Temperature: 2.188889 Total energy: -27.135410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.135410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.136259 (E_RNA) where: Base-Base interactions energy: -19.949 where: short stacking energy: -8.783 Base-Backbone interact. energy: -0.114 local terms energy: -8.073249 where: bonds (distance) C4'-P energy: -1.411 bonds (distance) P-C4' energy: -3.461 flat angles C4'-P-C4' energy: -7.400 flat angles P-C4'-P energy: 1.799 tors. eta vs tors. theta energy: 2.400 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 2.350000 Total energy: -19.618660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.618660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -22.818323 (E_RNA) where: Base-Base interactions energy: -13.828 where: short stacking energy: -3.842 Base-Backbone interact. energy: -0.234 local terms energy: -8.756188 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -4.765 flat angles C4'-P-C4' energy: -1.152 flat angles P-C4'-P energy: 2.149 tors. eta vs tors. theta energy: 1.515 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: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -115.816455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.816455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.816455 (E_RNA) where: Base-Base interactions energy: -83.185 where: short stacking energy: -34.730 Base-Backbone interact. energy: -0.121 local terms energy: -32.510379 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.352 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 1.061111 Total energy: -117.378658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.378658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.514947 (E_RNA) where: Base-Base interactions energy: -82.234 where: short stacking energy: -31.280 Base-Backbone interact. energy: -1.683 local terms energy: -33.598133 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -6.824 flat angles C4'-P-C4' energy: -5.321 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.222222 Total energy: -110.591075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.591075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.612852 (E_RNA) where: Base-Base interactions energy: -77.725 where: short stacking energy: -31.137 Base-Backbone interact. energy: -0.003 local terms energy: -32.884560 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.178 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.383333 Total energy: -111.737615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.737615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.753236 (E_RNA) where: Base-Base interactions energy: -75.579 where: short stacking energy: -28.306 Base-Backbone interact. energy: -1.616 local terms energy: -34.558429 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -6.973 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.544444 Total energy: -95.549247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.549247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.653726 (E_RNA) where: Base-Base interactions energy: -63.500 where: short stacking energy: -24.169 Base-Backbone interact. energy: -1.508 local terms energy: -30.645945 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -3.335 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.705556 Total energy: -82.631663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.631663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.782111 (E_RNA) where: Base-Base interactions energy: -58.656 where: short stacking energy: -22.194 Base-Backbone interact. energy: -0.465 local terms energy: -23.660700 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -3.908 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -0.326 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.866667 Total energy: -39.926347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.926347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.368797 (E_RNA) where: Base-Base interactions energy: -17.875 where: short stacking energy: -17.875 Base-Backbone interact. energy: -0.088 local terms energy: -26.405926 where: bonds (distance) C4'-P energy: -5.427 bonds (distance) P-C4' energy: -5.539 flat angles C4'-P-C4' energy: -7.184 flat angles P-C4'-P energy: -3.792 tors. eta vs tors. theta energy: -4.464 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: 8, replica: 6 ===================================== Write number: 71 Temperature: 2.027778 Total energy: -31.246258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.246258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.721295 (E_RNA) where: Base-Base interactions energy: -16.294 where: short stacking energy: -3.638 Base-Backbone interact. energy: -0.108 local terms energy: -16.319626 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -4.931 flat angles P-C4'-P energy: -0.068 tors. eta vs tors. theta energy: 2.780 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 2.188889 Total energy: -28.173090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.173090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.652960 (E_RNA) where: Base-Base interactions energy: -17.766 where: short stacking energy: -8.061 Base-Backbone interact. energy: -0.040 local terms energy: -12.846515 where: bonds (distance) C4'-P energy: -3.100 bonds (distance) P-C4' energy: -1.242 flat angles C4'-P-C4' energy: -5.189 flat angles P-C4'-P energy: -2.571 tors. eta vs tors. theta energy: -0.745 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 2.350000 Total energy: -24.547974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.547974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.306643 (E_RNA) where: Base-Base interactions energy: -12.211 where: short stacking energy: -8.537 Base-Backbone interact. energy: -0.017 local terms energy: -18.078425 where: bonds (distance) C4'-P energy: -5.402 bonds (distance) P-C4' energy: -7.496 flat angles C4'-P-C4' energy: -4.470 flat angles P-C4'-P energy: -1.390 tors. eta vs tors. theta energy: 0.679 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: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -121.807735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.807735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.851631 (E_RNA) where: Base-Base interactions energy: -83.601 where: short stacking energy: -34.512 Base-Backbone interact. energy: -0.751 local terms energy: -37.499967 where: bonds (distance) C4'-P energy: -8.014 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -7.751 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 1.061111 Total energy: -113.710896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.710896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.744621 (E_RNA) where: Base-Base interactions energy: -77.583 where: short stacking energy: -33.529 Base-Backbone interact. energy: -0.662 local terms energy: -35.499749 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -7.411 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.222222 Total energy: -111.887555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.887555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.905082 (E_RNA) where: Base-Base interactions energy: -77.524 where: short stacking energy: -32.899 Base-Backbone interact. energy: -0.153 local terms energy: -34.228182 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.939 flat angles P-C4'-P energy: -3.804 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.383333 Total energy: -102.660029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.660029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.660029 (E_RNA) where: Base-Base interactions energy: -72.542 where: short stacking energy: -25.898 Base-Backbone interact. energy: -0.043 local terms energy: -30.074815 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.683 flat angles C4'-P-C4' energy: -5.674 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.544444 Total energy: -100.343729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.343729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.355487 (E_RNA) where: Base-Base interactions energy: -68.693 where: short stacking energy: -27.699 Base-Backbone interact. energy: -0.091 local terms energy: -31.571155 where: bonds (distance) C4'-P energy: -3.771 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.611 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.705556 Total energy: -46.052525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.052525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.942079 (E_RNA) where: Base-Base interactions energy: -20.200 where: short stacking energy: -17.175 Base-Backbone interact. energy: -0.008 local terms energy: -28.734126 where: bonds (distance) C4'-P energy: -2.962 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -6.585 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.866667 Total energy: -40.462548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.462548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.747985 (E_RNA) where: Base-Base interactions energy: -22.987 where: short stacking energy: -6.401 Base-Backbone interact. energy: 1.843 local terms energy: -19.604244 where: bonds (distance) C4'-P energy: -5.209 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -2.909 flat angles P-C4'-P energy: -3.067 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 2.027778 Total energy: -35.483465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.483465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.718582 (E_RNA) where: Base-Base interactions energy: -19.149 where: short stacking energy: -9.821 Base-Backbone interact. energy: -0.051 local terms energy: -18.518657 where: bonds (distance) C4'-P energy: -4.632 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -5.999 flat angles P-C4'-P energy: 1.016 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 2.188889 Total energy: -33.149974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.149974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.208425 (E_RNA) where: Base-Base interactions energy: -22.854 where: short stacking energy: -15.327 Base-Backbone interact. energy: -0.194 local terms energy: -16.160303 where: bonds (distance) C4'-P energy: -4.931 bonds (distance) P-C4' energy: -5.674 flat angles C4'-P-C4' energy: -1.170 flat angles P-C4'-P energy: -2.242 tors. eta vs tors. theta energy: -2.144 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: 10, replica: 10 ===================================== Write number: 72 Temperature: 2.350000 Total energy: -22.406140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.406140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.831571 (E_RNA) where: Base-Base interactions energy: -18.808 where: short stacking energy: -6.266 Base-Backbone interact. energy: -0.102 local terms energy: -7.921512 where: bonds (distance) C4'-P energy: -3.470 bonds (distance) P-C4' energy: -1.120 flat angles C4'-P-C4' energy: -1.853 flat angles P-C4'-P energy: -1.241 tors. eta vs tors. theta energy: -0.237 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: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -121.462784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.462784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.479625 (E_RNA) where: Base-Base interactions energy: -82.207 where: short stacking energy: -36.083 Base-Backbone interact. energy: -0.024 local terms energy: -39.249256 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.547 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 1.061111 Total energy: -114.955362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.955362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.955362 (E_RNA) where: Base-Base interactions energy: -78.356 where: short stacking energy: -33.847 Base-Backbone interact. energy: -0.000 local terms energy: -36.599513 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.222222 Total energy: -114.690091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.690091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.690091 (E_RNA) where: Base-Base interactions energy: -81.760 where: short stacking energy: -32.364 Base-Backbone interact. energy: -0.000 local terms energy: -32.930415 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.249 flat angles P-C4'-P energy: -2.374 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.383333 Total energy: -106.442081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.442081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.484963 (E_RNA) where: Base-Base interactions energy: -75.373 where: short stacking energy: -34.016 Base-Backbone interact. energy: -0.014 local terms energy: -31.098181 where: bonds (distance) C4'-P energy: -8.946 bonds (distance) P-C4' energy: -6.361 flat angles C4'-P-C4' energy: -6.883 flat angles P-C4'-P energy: -2.219 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.544444 Total energy: -97.188820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.188820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.188820 (E_RNA) where: Base-Base interactions energy: -68.399 where: short stacking energy: -28.601 Base-Backbone interact. energy: -0.237 local terms energy: -28.553328 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -3.201 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -3.316 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.705556 Total energy: -60.363975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.363975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.985941 (E_RNA) where: Base-Base interactions energy: -34.820 where: short stacking energy: -21.921 Base-Backbone interact. energy: -0.027 local terms energy: -29.138576 where: bonds (distance) C4'-P energy: -4.951 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -8.128 flat angles P-C4'-P energy: -2.745 tors. eta vs tors. theta energy: -4.773 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: 7 ===================================== Write number: 73 Temperature: 1.866667 Total energy: -73.595697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.595697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.649754 (E_RNA) where: Base-Base interactions energy: -56.878 where: short stacking energy: -20.871 Base-Backbone interact. energy: -0.928 local terms energy: -15.844347 where: bonds (distance) C4'-P energy: -5.112 bonds (distance) P-C4' energy: 0.194 flat angles C4'-P-C4' energy: -5.432 flat angles P-C4'-P energy: -2.184 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 2.027778 Total energy: -31.333426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.333426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.108290 (E_RNA) where: Base-Base interactions energy: -16.032 where: short stacking energy: 0.300 Base-Backbone interact. energy: -0.097 local terms energy: -17.979931 where: bonds (distance) C4'-P energy: -2.224 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -7.193 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: 2.061 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 2.188889 Total energy: -29.367419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.367419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.474104 (E_RNA) where: Base-Base interactions energy: -15.593 where: short stacking energy: -6.837 Base-Backbone interact. energy: -0.084 local terms energy: -16.796818 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -5.082 flat angles C4'-P-C4' energy: -1.273 flat angles P-C4'-P energy: -1.262 tors. eta vs tors. theta energy: -1.333 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 2.350000 Total energy: -25.231075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.231075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.964239 (E_RNA) where: Base-Base interactions energy: -12.620 where: short stacking energy: -11.862 Base-Backbone interact. energy: 0.616 local terms energy: -18.960273 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -5.077 flat angles C4'-P-C4' energy: -3.002 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: 2.048 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -119.334682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.334682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.334682 (E_RNA) where: Base-Base interactions energy: -82.170 where: short stacking energy: -35.141 Base-Backbone interact. energy: -0.005 local terms energy: -37.159666 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -9.161 flat angles P-C4'-P energy: -2.344 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 1.061111 Total energy: -116.796055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.796055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.907478 (E_RNA) where: Base-Base interactions energy: -82.626 where: short stacking energy: -35.994 Base-Backbone interact. energy: -0.008 local terms energy: -34.273349 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -7.259 flat angles P-C4'-P energy: -2.979 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.222222 Total energy: -108.993273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.993273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.219095 (E_RNA) where: Base-Base interactions energy: -78.510 where: short stacking energy: -32.924 Base-Backbone interact. energy: -0.049 local terms energy: -30.660548 where: bonds (distance) C4'-P energy: -5.672 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.628 flat angles P-C4'-P energy: -2.944 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.383333 Total energy: -106.224751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.224751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.224751 (E_RNA) where: Base-Base interactions energy: -74.341 where: short stacking energy: -31.638 Base-Backbone interact. energy: -0.501 local terms energy: -31.383269 where: bonds (distance) C4'-P energy: -3.944 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.647 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.544444 Total energy: -102.751224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.751224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.883906 (E_RNA) where: Base-Base interactions energy: -68.800 where: short stacking energy: -25.250 Base-Backbone interact. energy: -1.209 local terms energy: -32.874163 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.942 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.705556 Total energy: -61.511406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.511406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.067583 (E_RNA) where: Base-Base interactions energy: -41.308 where: short stacking energy: -19.471 Base-Backbone interact. energy: -0.060 local terms energy: -20.700173 where: bonds (distance) C4'-P energy: -5.381 bonds (distance) P-C4' energy: -4.715 flat angles C4'-P-C4' energy: 0.607 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.866667 Total energy: -45.055053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.055053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.392445 (E_RNA) where: Base-Base interactions energy: -19.659 where: short stacking energy: -12.844 Base-Backbone interact. energy: -0.523 local terms energy: -27.210211 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -3.070 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 2.337 (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: 74 Temperature: 2.027778 Total energy: -33.187012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.187012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.313076 (E_RNA) where: Base-Base interactions energy: -22.815 where: short stacking energy: -9.072 Base-Backbone interact. energy: -0.417 local terms energy: -14.081225 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -5.243 flat angles C4'-P-C4' energy: -2.950 flat angles P-C4'-P energy: 2.502 tors. eta vs tors. theta energy: -1.042 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 2.188889 Total energy: -30.714485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.714485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.602763 (E_RNA) where: Base-Base interactions energy: -21.023 where: short stacking energy: -11.041 Base-Backbone interact. energy: -0.190 local terms energy: -14.389963 where: bonds (distance) C4'-P energy: -0.792 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -3.541 flat angles P-C4'-P energy: -3.074 tors. eta vs tors. theta energy: 1.660 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: 10, replica: 4 ===================================== Write number: 74 Temperature: 2.350000 Total energy: -27.524789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.524789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.267896 (E_RNA) where: Base-Base interactions energy: -15.528 where: short stacking energy: -6.442 Base-Backbone interact. energy: -0.176 local terms energy: -14.564323 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: 0.718 flat angles C4'-P-C4' energy: -4.199 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: 1.797 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -120.506955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.506955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.506955 (E_RNA) where: Base-Base interactions energy: -83.159 where: short stacking energy: -34.673 Base-Backbone interact. energy: -0.013 local terms energy: -37.335397 where: bonds (distance) C4'-P energy: -6.563 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 1.061111 Total energy: -117.711262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.711262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.712061 (E_RNA) where: Base-Base interactions energy: -88.154 where: short stacking energy: -36.773 Base-Backbone interact. energy: -0.459 local terms energy: -29.098812 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -4.318 flat angles C4'-P-C4' energy: -5.598 flat angles P-C4'-P energy: -2.970 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.222222 Total energy: -112.534428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.534428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.534428 (E_RNA) where: Base-Base interactions energy: -76.707 where: short stacking energy: -33.509 Base-Backbone interact. energy: -0.555 local terms energy: -35.271598 where: bonds (distance) C4'-P energy: -6.388 bonds (distance) P-C4' energy: -5.680 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -9.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.383333 Total energy: -104.069418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.069418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.069418 (E_RNA) where: Base-Base interactions energy: -69.088 where: short stacking energy: -24.966 Base-Backbone interact. energy: -0.004 local terms energy: -34.976761 where: bonds (distance) C4'-P energy: -5.316 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -7.967 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.544444 Total energy: -106.909512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.909512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.940715 (E_RNA) where: Base-Base interactions energy: -75.151 where: short stacking energy: -28.726 Base-Backbone interact. energy: -0.707 local terms energy: -31.082607 where: bonds (distance) C4'-P energy: -5.063 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -5.560 flat angles P-C4'-P energy: -3.269 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.705556 Total energy: -44.240774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.240774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.159475 (E_RNA) where: Base-Base interactions energy: -23.833 where: short stacking energy: -10.790 Base-Backbone interact. energy: -0.504 local terms energy: -25.822547 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -8.243 flat angles C4'-P-C4' energy: -4.760 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -0.527 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: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.866667 Total energy: -40.869074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.869074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.401668 (E_RNA) where: Base-Base interactions energy: -20.125 where: short stacking energy: -8.781 Base-Backbone interact. energy: -0.025 local terms energy: -24.251913 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -6.318 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -1.373 tors. eta vs tors. theta energy: -1.996 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: 8, replica: 10 ===================================== Write number: 75 Temperature: 2.027778 Total energy: -36.035223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.035223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.913575 (E_RNA) where: Base-Base interactions energy: -24.232 where: short stacking energy: -6.774 Base-Backbone interact. energy: -0.095 local terms energy: -13.586019 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -6.429 flat angles C4'-P-C4' energy: -5.120 flat angles P-C4'-P energy: 1.724 tors. eta vs tors. theta energy: 2.618 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 2.188889 Total energy: -32.676825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.676825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -36.426708 (E_RNA) where: Base-Base interactions energy: -16.733 where: short stacking energy: -14.579 Base-Backbone interact. energy: 2.092 local terms energy: -21.785236 where: bonds (distance) C4'-P energy: -5.642 bonds (distance) P-C4' energy: -5.234 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -3.252 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 2.350000 Total energy: -30.090136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.090136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.415414 (E_RNA) where: Base-Base interactions energy: -19.085 where: short stacking energy: -8.923 Base-Backbone interact. energy: -0.287 local terms energy: -12.043158 where: bonds (distance) C4'-P energy: -5.448 bonds (distance) P-C4' energy: -5.406 flat angles C4'-P-C4' energy: -0.805 flat angles P-C4'-P energy: -3.651 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -124.147985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.147985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.147985 (E_RNA) where: Base-Base interactions energy: -85.291 where: short stacking energy: -36.452 Base-Backbone interact. energy: -0.016 local terms energy: -38.840889 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -7.528 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 1.061111 Total energy: -115.252760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.252760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.252760 (E_RNA) where: Base-Base interactions energy: -77.063 where: short stacking energy: -32.408 Base-Backbone interact. energy: -0.162 local terms energy: -38.028230 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.305 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.222222 Total energy: -112.209309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.209309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.250779 (E_RNA) where: Base-Base interactions energy: -80.754 where: short stacking energy: -34.560 Base-Backbone interact. energy: -0.031 local terms energy: -31.466287 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -4.753 flat angles C4'-P-C4' energy: -7.467 flat angles P-C4'-P energy: -2.302 tors. eta vs tors. theta energy: -8.309 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.383333 Total energy: -103.911759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.911759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.007058 (E_RNA) where: Base-Base interactions energy: -73.318 where: short stacking energy: -27.624 Base-Backbone interact. energy: -0.248 local terms energy: -30.441405 where: bonds (distance) C4'-P energy: -2.413 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.544444 Total energy: -96.423961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.423961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.438289 (E_RNA) where: Base-Base interactions energy: -73.198 where: short stacking energy: -30.358 Base-Backbone interact. energy: -0.594 local terms energy: -22.646539 where: bonds (distance) C4'-P energy: -6.080 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -0.232 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.705556 Total energy: -92.593334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.593334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.593334 (E_RNA) where: Base-Base interactions energy: -57.240 where: short stacking energy: -21.420 Base-Backbone interact. energy: -0.027 local terms energy: -35.326209 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.211 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.866667 Total energy: -58.479468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.479468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.588350 (E_RNA) where: Base-Base interactions energy: -39.844 where: short stacking energy: -12.491 Base-Backbone interact. energy: -0.131 local terms energy: -18.613171 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -3.942 flat angles C4'-P-C4' energy: -3.625 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: 0.057 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 2.027778 Total energy: -38.010180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.010180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.829002 (E_RNA) where: Base-Base interactions energy: -30.015 where: short stacking energy: -11.902 Base-Backbone interact. energy: -0.098 local terms energy: -8.715881 where: bonds (distance) C4'-P energy: -1.701 bonds (distance) P-C4' energy: -3.389 flat angles C4'-P-C4' energy: -1.750 flat angles P-C4'-P energy: -2.247 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 2.188889 Total energy: -35.679305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.679305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.599742 (E_RNA) where: Base-Base interactions energy: -24.078 where: short stacking energy: -12.248 Base-Backbone interact. energy: -0.220 local terms energy: -16.301601 where: bonds (distance) C4'-P energy: -3.093 bonds (distance) P-C4' energy: -5.266 flat angles C4'-P-C4' energy: -5.354 flat angles P-C4'-P energy: -3.087 tors. eta vs tors. theta energy: 0.497 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: 10, replica: 4 ===================================== Write number: 76 Temperature: 2.350000 Total energy: -29.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.323918 (E_RNA) where: Base-Base interactions energy: -20.215 where: short stacking energy: -6.609 Base-Backbone interact. energy: -0.124 local terms energy: -10.985341 where: bonds (distance) C4'-P energy: -4.731 bonds (distance) P-C4' energy: -4.600 flat angles C4'-P-C4' energy: -1.945 flat angles P-C4'-P energy: -1.146 tors. eta vs tors. theta energy: 1.436 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -118.689819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.689819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.749893 (E_RNA) where: Base-Base interactions energy: -81.803 where: short stacking energy: -37.068 Base-Backbone interact. energy: -0.483 local terms energy: -36.464096 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 1.061111 Total energy: -106.728960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.728960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.774631 (E_RNA) where: Base-Base interactions energy: -77.328 where: short stacking energy: -31.696 Base-Backbone interact. energy: -0.098 local terms energy: -29.348851 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -5.682 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.222222 Total energy: -115.148753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.148753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.281198 (E_RNA) where: Base-Base interactions energy: -78.655 where: short stacking energy: -34.711 Base-Backbone interact. energy: -0.019 local terms energy: -36.607193 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.383333 Total energy: -103.702474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.702474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.702474 (E_RNA) where: Base-Base interactions energy: -81.064 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.005 local terms energy: -22.633757 where: bonds (distance) C4'-P energy: 1.634 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -1.051 tors. eta vs tors. theta energy: -9.395 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.544444 Total energy: -53.050230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.050230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.892487 (E_RNA) where: Base-Base interactions energy: -42.572 where: short stacking energy: -15.588 Base-Backbone interact. energy: -0.274 local terms energy: -11.045901 where: bonds (distance) C4'-P energy: -4.993 bonds (distance) P-C4' energy: -3.714 flat angles C4'-P-C4' energy: -5.611 flat angles P-C4'-P energy: 5.658 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.705556 Total energy: -48.264304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.264304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.048136 (E_RNA) where: Base-Base interactions energy: -24.942 where: short stacking energy: -15.766 Base-Backbone interact. energy: -0.070 local terms energy: -26.035869 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -3.226 flat angles C4'-P-C4' energy: -6.345 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 2.784 (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: 77 Temperature: 1.866667 Total energy: -51.903550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.903550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.554297 (E_RNA) where: Base-Base interactions energy: -37.043 where: short stacking energy: -17.788 Base-Backbone interact. energy: -0.000 local terms energy: -15.510535 where: bonds (distance) C4'-P energy: 0.394 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -5.293 flat angles P-C4'-P energy: -1.668 tors. eta vs tors. theta energy: -2.534 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 2.027778 Total energy: -30.944189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.944189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.815430 (E_RNA) where: Base-Base interactions energy: -16.981 where: short stacking energy: -11.400 Base-Backbone interact. energy: 0.471 local terms energy: -19.305220 where: bonds (distance) C4'-P energy: -3.050 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -5.758 flat angles P-C4'-P energy: 0.106 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 2.188889 Total energy: -23.657736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.657736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.209228 (E_RNA) where: Base-Base interactions energy: -19.471 where: short stacking energy: -10.515 Base-Backbone interact. energy: -0.007 local terms energy: -12.730773 where: bonds (distance) C4'-P energy: -1.394 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -0.900 flat angles P-C4'-P energy: -1.987 tors. eta vs tors. theta energy: -0.409 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: 10, replica: 4 ===================================== Write number: 77 Temperature: 2.350000 Total energy: -30.686260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.686260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.680026 (E_RNA) where: Base-Base interactions energy: -20.200 where: short stacking energy: -13.622 Base-Backbone interact. energy: -0.101 local terms energy: -17.378704 where: bonds (distance) C4'-P energy: -5.492 bonds (distance) P-C4' energy: -1.930 flat angles C4'-P-C4' energy: -0.387 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 6.994 (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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -119.434380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.434380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.434380 (E_RNA) where: Base-Base interactions energy: -80.827 where: short stacking energy: -34.866 Base-Backbone interact. energy: -0.008 local terms energy: -38.600010 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 1.061111 Total energy: -106.606567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.606567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.617633 (E_RNA) where: Base-Base interactions energy: -76.613 where: short stacking energy: -32.221 Base-Backbone interact. energy: -0.320 local terms energy: -29.684863 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -7.874 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.222222 Total energy: -117.340763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.340763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.340763 (E_RNA) where: Base-Base interactions energy: -81.268 where: short stacking energy: -32.406 Base-Backbone interact. energy: -0.511 local terms energy: -35.561171 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -4.620 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.383333 Total energy: -101.846215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.846215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.849066 (E_RNA) where: Base-Base interactions energy: -72.923 where: short stacking energy: -31.349 Base-Backbone interact. energy: -0.002 local terms energy: -28.924738 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.575 flat angles P-C4'-P energy: -0.978 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.544444 Total energy: -100.210289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.210289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.210289 (E_RNA) where: Base-Base interactions energy: -74.488 where: short stacking energy: -32.088 Base-Backbone interact. energy: -0.018 local terms energy: -25.703817 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -2.789 flat angles P-C4'-P energy: -0.413 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.705556 Total energy: -45.584211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.584211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.642324 (E_RNA) where: Base-Base interactions energy: -23.478 where: short stacking energy: -15.841 Base-Backbone interact. energy: -0.005 local terms energy: -23.159075 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -6.069 flat angles C4'-P-C4' energy: -1.252 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -3.512 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.866667 Total energy: -42.760352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -42.760352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.959766 (E_RNA) where: Base-Base interactions energy: -26.464 where: short stacking energy: -11.716 Base-Backbone interact. energy: 1.083 local terms energy: -19.578030 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -5.256 flat angles C4'-P-C4' energy: -5.664 flat angles P-C4'-P energy: -2.124 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 2.027778 Total energy: -62.986236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.986236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.369732 (E_RNA) where: Base-Base interactions energy: -45.452 where: short stacking energy: -18.747 Base-Backbone interact. energy: 0.167 local terms energy: -18.085325 where: bonds (distance) C4'-P energy: -3.568 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -0.370 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 2.188889 Total energy: -32.004231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.004231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.499432 (E_RNA) where: Base-Base interactions energy: -17.741 where: short stacking energy: 1.980 Base-Backbone interact. energy: -0.184 local terms energy: -15.575187 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -6.581 flat angles C4'-P-C4' energy: 0.055 flat angles P-C4'-P energy: -3.595 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 2.350000 Total energy: -22.523997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.523997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.952481 (E_RNA) where: Base-Base interactions energy: -13.145 where: short stacking energy: -8.894 Base-Backbone interact. energy: -0.806 local terms energy: -12.001850 where: bonds (distance) C4'-P energy: -3.726 bonds (distance) P-C4' energy: -4.586 flat angles C4'-P-C4' energy: -5.289 flat angles P-C4'-P energy: -0.700 tors. eta vs tors. theta energy: 2.299 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: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -122.052257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.052257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.052257 (E_RNA) where: Base-Base interactions energy: -82.841 where: short stacking energy: -34.865 Base-Backbone interact. energy: -0.121 local terms energy: -39.089876 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.082 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -8.912 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 1.061111 Total energy: -116.125982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.125982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.129138 (E_RNA) where: Base-Base interactions energy: -78.292 where: short stacking energy: -32.495 Base-Backbone interact. energy: -0.003 local terms energy: -37.833926 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -7.384 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.222222 Total energy: -101.910953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.910953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.942259 (E_RNA) where: Base-Base interactions energy: -71.469 where: short stacking energy: -28.190 Base-Backbone interact. energy: -0.312 local terms energy: -30.161248 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -6.128 flat angles C4'-P-C4' energy: -7.567 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.383333 Total energy: -103.103876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.103876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.103876 (E_RNA) where: Base-Base interactions energy: -73.773 where: short stacking energy: -30.329 Base-Backbone interact. energy: -0.003 local terms energy: -29.328321 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -4.375 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -4.249 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.544444 Total energy: -94.393065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.393065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.506426 (E_RNA) where: Base-Base interactions energy: -68.076 where: short stacking energy: -26.910 Base-Backbone interact. energy: -0.160 local terms energy: -26.270297 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -5.333 flat angles C4'-P-C4' energy: -4.587 flat angles P-C4'-P energy: -1.571 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.705556 Total energy: -39.355732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.355732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.991350 (E_RNA) where: Base-Base interactions energy: -28.710 where: short stacking energy: -16.529 Base-Backbone interact. energy: -0.493 local terms energy: -14.788325 where: bonds (distance) C4'-P energy: -5.816 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: 0.351 flat angles P-C4'-P energy: -0.410 tors. eta vs tors. theta energy: -1.319 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: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.866667 Total energy: -33.256377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.256377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.726346 (E_RNA) where: Base-Base interactions energy: -20.402 where: short stacking energy: -9.768 Base-Backbone interact. energy: -0.262 local terms energy: -14.062137 where: bonds (distance) C4'-P energy: -4.372 bonds (distance) P-C4' energy: -5.257 flat angles C4'-P-C4' energy: -3.413 flat angles P-C4'-P energy: -4.049 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 2.027778 Total energy: -49.480781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.480781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.129277 (E_RNA) where: Base-Base interactions energy: -33.438 where: short stacking energy: -10.976 Base-Backbone interact. energy: -0.295 local terms energy: -16.396092 where: bonds (distance) C4'-P energy: -5.209 bonds (distance) P-C4' energy: -3.382 flat angles C4'-P-C4' energy: -3.470 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 2.188889 Total energy: -26.074874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.074874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.578908 (E_RNA) where: Base-Base interactions energy: -21.551 where: short stacking energy: -9.225 Base-Backbone interact. energy: -0.257 local terms energy: -5.770454 where: bonds (distance) C4'-P energy: -2.051 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -1.104 flat angles P-C4'-P energy: 6.859 tors. eta vs tors. theta energy: -0.896 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 2.350000 Total energy: -26.611481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.611481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.092214 (E_RNA) where: Base-Base interactions energy: -8.617 where: short stacking energy: -8.181 Base-Backbone interact. energy: -0.049 local terms energy: -26.426301 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -5.859 flat angles P-C4'-P energy: -3.551 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -118.327981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.327981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.571466 (E_RNA) where: Base-Base interactions energy: -84.604 where: short stacking energy: -35.570 Base-Backbone interact. energy: -0.973 local terms energy: -32.994127 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -5.585 flat angles P-C4'-P energy: -2.441 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 1.061111 Total energy: -116.447226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.447226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.447226 (E_RNA) where: Base-Base interactions energy: -81.098 where: short stacking energy: -33.463 Base-Backbone interact. energy: -0.094 local terms energy: -35.254378 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -6.846 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -8.965 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.222222 Total energy: -112.361712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.361712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.367612 (E_RNA) where: Base-Base interactions energy: -81.273 where: short stacking energy: -36.079 Base-Backbone interact. energy: -0.010 local terms energy: -31.084309 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -5.354 flat angles P-C4'-P energy: -1.903 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.383333 Total energy: -102.663280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.663280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.690926 (E_RNA) where: Base-Base interactions energy: -73.341 where: short stacking energy: -32.386 Base-Backbone interact. energy: -0.100 local terms energy: -29.249577 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -4.777 flat angles C4'-P-C4' energy: -6.567 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.544444 Total energy: -50.223963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.223963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.444763 (E_RNA) where: Base-Base interactions energy: -30.427 where: short stacking energy: -10.798 Base-Backbone interact. energy: 0.496 local terms energy: -21.513453 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -0.159 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.705556 Total energy: -36.585750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.585750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.889313 (E_RNA) where: Base-Base interactions energy: -28.087 where: short stacking energy: -15.487 Base-Backbone interact. energy: -0.016 local terms energy: -12.786791 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -4.825 flat angles C4'-P-C4' energy: 0.266 flat angles P-C4'-P energy: 1.022 tors. eta vs tors. theta energy: -1.911 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.866667 Total energy: -44.473767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.473767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.292399 (E_RNA) where: Base-Base interactions energy: -28.472 where: short stacking energy: -9.360 Base-Backbone interact. energy: 0.800 local terms energy: -18.620355 where: bonds (distance) C4'-P energy: -1.970 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -2.174 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -0.850 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 2.027778 Total energy: -34.968318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.968318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.122057 (E_RNA) where: Base-Base interactions energy: -26.632 where: short stacking energy: -6.599 Base-Backbone interact. energy: 0.240 local terms energy: -13.730256 where: bonds (distance) C4'-P energy: -3.746 bonds (distance) P-C4' energy: -1.549 flat angles C4'-P-C4' energy: -6.064 flat angles P-C4'-P energy: -1.246 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 2.188889 Total energy: -29.134663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.134663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.817057 (E_RNA) where: Base-Base interactions energy: -14.042 where: short stacking energy: -9.014 Base-Backbone interact. energy: -0.167 local terms energy: -18.607955 where: bonds (distance) C4'-P energy: -2.016 bonds (distance) P-C4' energy: -5.051 flat angles C4'-P-C4' energy: -6.339 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 2.350000 Total energy: -39.983860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.983860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.660541 (E_RNA) where: Base-Base interactions energy: -28.664 where: short stacking energy: -10.277 Base-Backbone interact. energy: -0.009 local terms energy: -15.986809 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -4.722 flat angles C4'-P-C4' energy: -5.721 flat angles P-C4'-P energy: -0.767 tors. eta vs tors. theta energy: 1.504 Dist. restrs. and SS energy: 4.677 (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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -120.689934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.689934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.689934 (E_RNA) where: Base-Base interactions energy: -84.131 where: short stacking energy: -32.739 Base-Backbone interact. energy: -0.368 local terms energy: -36.191737 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -7.699 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 1.061111 Total energy: -116.228320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.228320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.246660 (E_RNA) where: Base-Base interactions energy: -78.722 where: short stacking energy: -35.859 Base-Backbone interact. energy: -0.186 local terms energy: -37.338751 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.222222 Total energy: -114.786481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.786481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.825737 (E_RNA) where: Base-Base interactions energy: -77.506 where: short stacking energy: -34.081 Base-Backbone interact. energy: -0.697 local terms energy: -36.622003 where: bonds (distance) C4'-P energy: -4.702 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.065 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.383333 Total energy: -109.275109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.275109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.277483 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -28.927 Base-Backbone interact. energy: -0.932 local terms energy: -30.512105 where: bonds (distance) C4'-P energy: -7.708 bonds (distance) P-C4' energy: -5.966 flat angles C4'-P-C4' energy: -5.839 flat angles P-C4'-P energy: -4.553 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.544444 Total energy: -54.479215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.479215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.118307 (E_RNA) where: Base-Base interactions energy: -35.463 where: short stacking energy: -14.981 Base-Backbone interact. energy: -0.107 local terms energy: -22.548761 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -5.201 flat angles C4'-P-C4' energy: -4.712 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -1.689 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: 8 ===================================== Write number: 81 Temperature: 1.705556 Total energy: -64.262492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.262492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.323752 (E_RNA) where: Base-Base interactions energy: -45.721 where: short stacking energy: -19.940 Base-Backbone interact. energy: -0.012 local terms energy: -19.590729 where: bonds (distance) C4'-P energy: -4.594 bonds (distance) P-C4' energy: -5.640 flat angles C4'-P-C4' energy: -3.754 flat angles P-C4'-P energy: -2.255 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.866667 Total energy: -41.429273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.429273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.206702 (E_RNA) where: Base-Base interactions energy: -24.757 where: short stacking energy: -5.665 Base-Backbone interact. energy: -0.022 local terms energy: -18.428488 where: bonds (distance) C4'-P energy: -5.953 bonds (distance) P-C4' energy: -6.054 flat angles C4'-P-C4' energy: -3.597 flat angles P-C4'-P energy: -3.126 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 2.027778 Total energy: -23.721651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.721651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -25.257340 (E_RNA) where: Base-Base interactions energy: -14.142 where: short stacking energy: -7.240 Base-Backbone interact. energy: -0.828 local terms energy: -10.287074 where: bonds (distance) C4'-P energy: -1.019 bonds (distance) P-C4' energy: -3.262 flat angles C4'-P-C4' energy: -2.686 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: 2.763 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 2.188889 Total energy: -32.070864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.070864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.273156 (E_RNA) where: Base-Base interactions energy: -17.452 where: short stacking energy: -8.211 Base-Backbone interact. energy: 2.020 local terms energy: -17.840928 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: 0.659 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: 1.521 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 2.350000 Total energy: -27.458480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.458480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.376691 (E_RNA) where: Base-Base interactions energy: -17.153 where: short stacking energy: -8.143 Base-Backbone interact. energy: 1.318 local terms energy: -16.541711 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -3.457 flat angles C4'-P-C4' energy: -6.517 flat angles P-C4'-P energy: -2.303 tors. eta vs tors. theta energy: 3.116 Dist. restrs. and SS energy: 4.918 (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: 82 Temperature: 0.900000 Total energy: -125.132179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.132179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.132179 (E_RNA) where: Base-Base interactions energy: -89.608 where: short stacking energy: -35.872 Base-Backbone interact. energy: -1.152 local terms energy: -34.372689 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -5.937 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 1.061111 Total energy: -113.297177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.297177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.299732 (E_RNA) where: Base-Base interactions energy: -75.046 where: short stacking energy: -28.800 Base-Backbone interact. energy: -0.029 local terms energy: -38.224651 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -8.036 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.222222 Total energy: -114.084848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.084848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.094668 (E_RNA) where: Base-Base interactions energy: -78.516 where: short stacking energy: -32.638 Base-Backbone interact. energy: -0.000 local terms energy: -35.578068 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.383333 Total energy: -105.870172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.870172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.921227 (E_RNA) where: Base-Base interactions energy: -74.229 where: short stacking energy: -32.360 Base-Backbone interact. energy: -0.001 local terms energy: -31.691486 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -6.438 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.544444 Total energy: -96.337563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.337563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.515132 (E_RNA) where: Base-Base interactions energy: -68.666 where: short stacking energy: -26.881 Base-Backbone interact. energy: -2.575 local terms energy: -25.274051 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -4.926 flat angles C4'-P-C4' energy: -5.944 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.705556 Total energy: -85.241349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.241349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.406729 (E_RNA) where: Base-Base interactions energy: -62.697 where: short stacking energy: -22.417 Base-Backbone interact. energy: -0.002 local terms energy: -22.707386 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -5.505 flat angles C4'-P-C4' energy: -4.823 flat angles P-C4'-P energy: -2.535 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.866667 Total energy: -39.275158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.275158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.438013 (E_RNA) where: Base-Base interactions energy: -24.623 where: short stacking energy: -12.453 Base-Backbone interact. energy: -0.000 local terms energy: -21.814601 where: bonds (distance) C4'-P energy: -3.817 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: 1.739 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 2.027778 Total energy: -32.834247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -32.834247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.102407 (E_RNA) where: Base-Base interactions energy: -22.356 where: short stacking energy: -4.976 Base-Backbone interact. energy: -0.132 local terms energy: -12.614754 where: bonds (distance) C4'-P energy: -3.881 bonds (distance) P-C4' energy: -5.242 flat angles C4'-P-C4' energy: -6.207 flat angles P-C4'-P energy: 1.816 tors. eta vs tors. theta energy: 0.899 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: 9, replica: 6 ===================================== Write number: 82 Temperature: 2.188889 Total energy: -23.474821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.474821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.705027 (E_RNA) where: Base-Base interactions energy: -15.256 where: short stacking energy: -14.825 Base-Backbone interact. energy: -0.104 local terms energy: -12.345779 where: bonds (distance) C4'-P energy: -4.326 bonds (distance) P-C4' energy: -4.219 flat angles C4'-P-C4' energy: -0.411 flat angles P-C4'-P energy: -3.179 tors. eta vs tors. theta energy: -0.211 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 2.350000 Total energy: -35.242707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.242707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.106070 (E_RNA) where: Base-Base interactions energy: -30.949 where: short stacking energy: -10.917 Base-Backbone interact. energy: -0.114 local terms energy: -9.042397 where: bonds (distance) C4'-P energy: -3.572 bonds (distance) P-C4' energy: -4.938 flat angles C4'-P-C4' energy: 0.342 flat angles P-C4'-P energy: -1.951 tors. eta vs tors. theta energy: 1.078 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -117.824379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.824379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.859813 (E_RNA) where: Base-Base interactions energy: -85.230 where: short stacking energy: -36.319 Base-Backbone interact. energy: -0.000 local terms energy: -32.628971 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -3.186 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 1.061111 Total energy: -116.216242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.216242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.216242 (E_RNA) where: Base-Base interactions energy: -82.401 where: short stacking energy: -36.646 Base-Backbone interact. energy: 0.261 local terms energy: -34.076294 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.406 flat angles P-C4'-P energy: -3.944 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.222222 Total energy: -117.525035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.525035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.555684 (E_RNA) where: Base-Base interactions energy: -80.273 where: short stacking energy: -30.193 Base-Backbone interact. energy: -0.515 local terms energy: -36.768009 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -5.976 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.383333 Total energy: -101.958226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.958226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.000366 (E_RNA) where: Base-Base interactions energy: -71.659 where: short stacking energy: -27.685 Base-Backbone interact. energy: -0.000 local terms energy: -30.341661 where: bonds (distance) C4'-P energy: -5.535 bonds (distance) P-C4' energy: -6.150 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.544444 Total energy: -71.881971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.881971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.048648 (E_RNA) where: Base-Base interactions energy: -52.094 where: short stacking energy: -17.993 Base-Backbone interact. energy: -0.087 local terms energy: -19.867211 where: bonds (distance) C4'-P energy: -3.990 bonds (distance) P-C4' energy: -5.802 flat angles C4'-P-C4' energy: -6.099 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: 1.018 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.705556 Total energy: -36.893986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.893986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.957584 (E_RNA) where: Base-Base interactions energy: -19.042 where: short stacking energy: -16.016 Base-Backbone interact. energy: -0.013 local terms energy: -20.902053 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -5.139 flat angles C4'-P-C4' energy: -3.306 flat angles P-C4'-P energy: 0.562 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.866667 Total energy: -35.635543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.635543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.232227 (E_RNA) where: Base-Base interactions energy: -21.571 where: short stacking energy: -19.104 Base-Backbone interact. energy: -0.011 local terms energy: -18.649711 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -0.786 flat angles C4'-P-C4' energy: -4.368 flat angles P-C4'-P energy: -3.258 tors. eta vs tors. theta energy: -2.642 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: 8, replica: 2 ===================================== Write number: 83 Temperature: 2.027778 Total energy: -26.976708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.976708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.058547 (E_RNA) where: Base-Base interactions energy: -21.222 where: short stacking energy: -5.688 Base-Backbone interact. energy: 1.000 local terms energy: -11.836126 where: bonds (distance) C4'-P energy: -4.508 bonds (distance) P-C4' energy: -4.980 flat angles C4'-P-C4' energy: -0.587 flat angles P-C4'-P energy: -1.275 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 2.188889 Total energy: -24.859431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.859431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.009594 (E_RNA) where: Base-Base interactions energy: -9.168 where: short stacking energy: -6.042 Base-Backbone interact. energy: -0.169 local terms energy: -17.672866 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -5.836 flat angles P-C4'-P energy: 2.622 tors. eta vs tors. theta energy: 0.216 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: 10, replica: 7 ===================================== Write number: 83 Temperature: 2.350000 Total energy: -21.851874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.851874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.090022 (E_RNA) where: Base-Base interactions energy: -21.010 where: short stacking energy: -11.314 Base-Backbone interact. energy: -0.066 local terms energy: -8.013670 where: bonds (distance) C4'-P energy: 0.336 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -2.194 flat angles P-C4'-P energy: 0.748 tors. eta vs tors. theta energy: -0.328 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -121.641668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.641668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.641668 (E_RNA) where: Base-Base interactions energy: -84.313 where: short stacking energy: -35.010 Base-Backbone interact. energy: -1.204 local terms energy: -36.124953 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -4.111 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 1.061111 Total energy: -116.301884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.301884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.408558 (E_RNA) where: Base-Base interactions energy: -82.369 where: short stacking energy: -34.637 Base-Backbone interact. energy: -0.191 local terms energy: -33.847778 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -7.577 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.222222 Total energy: -114.703651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.703651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.703651 (E_RNA) where: Base-Base interactions energy: -80.966 where: short stacking energy: -33.992 Base-Backbone interact. energy: -0.030 local terms energy: -33.707847 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.383333 Total energy: -110.225868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.225868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.250806 (E_RNA) where: Base-Base interactions energy: -77.601 where: short stacking energy: -30.680 Base-Backbone interact. energy: -0.001 local terms energy: -32.649005 where: bonds (distance) C4'-P energy: -6.031 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -5.027 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.544444 Total energy: -101.137069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.137069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.137069 (E_RNA) where: Base-Base interactions energy: -74.366 where: short stacking energy: -31.903 Base-Backbone interact. energy: -0.131 local terms energy: -26.639874 where: bonds (distance) C4'-P energy: -4.839 bonds (distance) P-C4' energy: -4.947 flat angles C4'-P-C4' energy: -6.096 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.705556 Total energy: -83.295122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.295122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.295122 (E_RNA) where: Base-Base interactions energy: -58.315 where: short stacking energy: -19.463 Base-Backbone interact. energy: -0.926 local terms energy: -24.053800 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -5.938 flat angles C4'-P-C4' energy: -5.311 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.866667 Total energy: -41.786590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.786590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.184621 (E_RNA) where: Base-Base interactions energy: -28.783 where: short stacking energy: -15.606 Base-Backbone interact. energy: -0.382 local terms energy: -15.019773 where: bonds (distance) C4'-P energy: -0.849 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -4.568 flat angles P-C4'-P energy: 0.686 tors. eta vs tors. theta energy: -1.656 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 2.027778 Total energy: -23.754564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.754564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.750164 (E_RNA) where: Base-Base interactions energy: -6.986 where: short stacking energy: -5.834 Base-Backbone interact. energy: -0.281 local terms energy: -21.482930 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -3.589 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: 1.361 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: 9, replica: 7 ===================================== Write number: 84 Temperature: 2.188889 Total energy: -30.191559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.191559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.621337 (E_RNA) where: Base-Base interactions energy: -18.219 where: short stacking energy: -9.785 Base-Backbone interact. energy: -0.143 local terms energy: -14.259176 where: bonds (distance) C4'-P energy: -5.112 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -4.093 flat angles P-C4'-P energy: 1.611 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 2.350000 Total energy: -20.069023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.069023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.099678 (E_RNA) where: Base-Base interactions energy: -12.199 where: short stacking energy: -8.598 Base-Backbone interact. energy: -0.018 local terms energy: -14.883167 where: bonds (distance) C4'-P energy: -2.073 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -8.469 flat angles P-C4'-P energy: -0.166 tors. eta vs tors. theta energy: 4.223 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -118.470296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.470296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.478897 (E_RNA) where: Base-Base interactions energy: -82.582 where: short stacking energy: -32.059 Base-Backbone interact. energy: -0.304 local terms energy: -35.592421 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -5.742 flat angles C4'-P-C4' energy: -7.757 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 1.061111 Total energy: -118.743758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.743758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.810285 (E_RNA) where: Base-Base interactions energy: -82.876 where: short stacking energy: -33.477 Base-Backbone interact. energy: 2.817 local terms energy: -38.751145 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.222222 Total energy: -111.538054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.538054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.565024 (E_RNA) where: Base-Base interactions energy: -80.034 where: short stacking energy: -31.389 Base-Backbone interact. energy: -1.130 local terms energy: -30.401588 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -4.733 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -7.165 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.383333 Total energy: -104.806073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.806073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.924338 (E_RNA) where: Base-Base interactions energy: -68.884 where: short stacking energy: -27.174 Base-Backbone interact. energy: -0.470 local terms energy: -35.570502 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -9.357 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.544444 Total energy: -94.320677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.320677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.320677 (E_RNA) where: Base-Base interactions energy: -69.655 where: short stacking energy: -25.336 Base-Backbone interact. energy: -0.032 local terms energy: -24.634198 where: bonds (distance) C4'-P energy: -4.889 bonds (distance) P-C4' energy: -5.512 flat angles C4'-P-C4' energy: -6.015 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.705556 Total energy: -53.572416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.572416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.392524 (E_RNA) where: Base-Base interactions energy: -34.808 where: short stacking energy: -18.898 Base-Backbone interact. energy: -0.005 local terms energy: -19.579742 where: bonds (distance) C4'-P energy: -3.618 bonds (distance) P-C4' energy: -5.299 flat angles C4'-P-C4' energy: -3.819 flat angles P-C4'-P energy: -2.668 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.866667 Total energy: -35.115492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.115492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.648879 (E_RNA) where: Base-Base interactions energy: -16.861 where: short stacking energy: -5.767 Base-Backbone interact. energy: -0.054 local terms energy: -21.734146 where: bonds (distance) C4'-P energy: -6.577 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -2.532 flat angles P-C4'-P energy: -4.226 tors. eta vs tors. theta energy: -0.234 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: 8, replica: 7 ===================================== Write number: 85 Temperature: 2.027778 Total energy: -47.991895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.991895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.373035 (E_RNA) where: Base-Base interactions energy: -27.309 where: short stacking energy: -15.105 Base-Backbone interact. energy: -0.165 local terms energy: -21.899781 where: bonds (distance) C4'-P energy: -7.198 bonds (distance) P-C4' energy: -3.448 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -2.970 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 2.188889 Total energy: -25.971237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.971237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.320309 (E_RNA) where: Base-Base interactions energy: -11.919 where: short stacking energy: -6.986 Base-Backbone interact. energy: -0.041 local terms energy: -21.360539 where: bonds (distance) C4'-P energy: -4.242 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -3.580 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 2.350000 Total energy: -21.936832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.936832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.767256 (E_RNA) where: Base-Base interactions energy: -7.598 where: short stacking energy: -2.343 Base-Backbone interact. energy: -0.226 local terms energy: -21.943644 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -5.105 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: 3.335 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -124.057397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.057397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.057397 (E_RNA) where: Base-Base interactions energy: -86.471 where: short stacking energy: -33.860 Base-Backbone interact. energy: -1.205 local terms energy: -36.381467 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -7.218 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 1.061111 Total energy: -117.575085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.575085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.604687 (E_RNA) where: Base-Base interactions energy: -80.887 where: short stacking energy: -34.311 Base-Backbone interact. energy: -0.001 local terms energy: -36.717297 where: bonds (distance) C4'-P energy: -7.911 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.405 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.222222 Total energy: -110.838686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.838686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.861819 (E_RNA) where: Base-Base interactions energy: -74.296 where: short stacking energy: -26.913 Base-Backbone interact. energy: -0.739 local terms energy: -35.827209 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.383333 Total energy: -101.151391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.151391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.390433 (E_RNA) where: Base-Base interactions energy: -68.852 where: short stacking energy: -26.459 Base-Backbone interact. energy: -0.073 local terms energy: -32.465179 where: bonds (distance) C4'-P energy: -7.241 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -8.314 flat angles P-C4'-P energy: -1.566 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.544444 Total energy: -95.787253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.787253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.813260 (E_RNA) where: Base-Base interactions energy: -67.710 where: short stacking energy: -24.042 Base-Backbone interact. energy: -0.360 local terms energy: -27.743655 where: bonds (distance) C4'-P energy: -6.847 bonds (distance) P-C4' energy: -3.482 flat angles C4'-P-C4' energy: -7.112 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.705556 Total energy: -65.323215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.323215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.732675 (E_RNA) where: Base-Base interactions energy: -45.989 where: short stacking energy: -15.585 Base-Backbone interact. energy: -0.040 local terms energy: -19.704316 where: bonds (distance) C4'-P energy: -3.383 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -3.082 flat angles P-C4'-P energy: -1.978 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.866667 Total energy: -53.158508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.158508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.614978 (E_RNA) where: Base-Base interactions energy: -33.682 where: short stacking energy: -14.219 Base-Backbone interact. energy: -0.138 local terms energy: -20.795465 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -8.382 flat angles C4'-P-C4' energy: -5.723 flat angles P-C4'-P energy: 0.618 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 2.027778 Total energy: -71.269445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.269445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.269445 (E_RNA) where: Base-Base interactions energy: -54.510 where: short stacking energy: -18.061 Base-Backbone interact. energy: -0.177 local terms energy: -16.582067 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -2.068 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: 0.333 tors. eta vs tors. theta energy: -1.944 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 2.188889 Total energy: -31.505480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.505480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.657636 (E_RNA) where: Base-Base interactions energy: -16.972 where: short stacking energy: -8.088 Base-Backbone interact. energy: -1.283 local terms energy: -17.401942 where: bonds (distance) C4'-P energy: -2.849 bonds (distance) P-C4' energy: -7.817 flat angles C4'-P-C4' energy: -5.973 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: 4.089 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 2.350000 Total energy: -19.783271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.783271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.918828 (E_RNA) where: Base-Base interactions energy: -14.741 where: short stacking energy: -13.708 Base-Backbone interact. energy: -0.121 local terms energy: -10.057432 where: bonds (distance) C4'-P energy: 0.035 bonds (distance) P-C4' energy: -3.026 flat angles C4'-P-C4' energy: -3.366 flat angles P-C4'-P energy: -1.931 tors. eta vs tors. theta energy: -1.769 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: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -123.247694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.247694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.247694 (E_RNA) where: Base-Base interactions energy: -86.230 where: short stacking energy: -34.270 Base-Backbone interact. energy: -1.039 local terms energy: -35.979156 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -7.554 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 1.061111 Total energy: -117.473379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.473379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.515727 (E_RNA) where: Base-Base interactions energy: -78.505 where: short stacking energy: -32.469 Base-Backbone interact. energy: -0.263 local terms energy: -38.747047 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -8.816 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.222222 Total energy: -110.053140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.053140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.053140 (E_RNA) where: Base-Base interactions energy: -82.078 where: short stacking energy: -34.858 Base-Backbone interact. energy: -0.004 local terms energy: -27.970843 where: bonds (distance) C4'-P energy: -5.547 bonds (distance) P-C4' energy: -4.073 flat angles C4'-P-C4' energy: -6.321 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.383333 Total energy: -105.251293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.251293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.284550 (E_RNA) where: Base-Base interactions energy: -70.716 where: short stacking energy: -28.373 Base-Backbone interact. energy: -0.797 local terms energy: -33.771305 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -6.227 flat angles C4'-P-C4' energy: -8.701 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.544444 Total energy: -110.577108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.577108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.590502 (E_RNA) where: Base-Base interactions energy: -77.469 where: short stacking energy: -34.299 Base-Backbone interact. energy: -0.047 local terms energy: -33.074941 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.222 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.705556 Total energy: -44.521551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.521551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.273432 (E_RNA) where: Base-Base interactions energy: -25.796 where: short stacking energy: -20.948 Base-Backbone interact. energy: -0.778 local terms energy: -20.698912 where: bonds (distance) C4'-P energy: -5.112 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -3.575 flat angles P-C4'-P energy: -1.237 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: 2.752 (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: 2 ===================================== Write number: 87 Temperature: 1.866667 Total energy: -60.952269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.952269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.347030 (E_RNA) where: Base-Base interactions energy: -47.923 where: short stacking energy: -15.058 Base-Backbone interact. energy: -0.170 local terms energy: -13.253619 where: bonds (distance) C4'-P energy: -2.889 bonds (distance) P-C4' energy: -4.749 flat angles C4'-P-C4' energy: -0.801 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 2.027778 Total energy: -30.208617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.208617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.460056 (E_RNA) where: Base-Base interactions energy: -12.913 where: short stacking energy: -2.816 Base-Backbone interact. energy: -0.035 local terms energy: -18.512253 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -6.457 flat angles C4'-P-C4' energy: -4.740 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: 3.071 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 2.188889 Total energy: -28.633717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.633717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.862858 (E_RNA) where: Base-Base interactions energy: -12.277 where: short stacking energy: 0.000 Base-Backbone interact. energy: -0.142 local terms energy: -21.443318 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -6.563 flat angles C4'-P-C4' energy: -1.698 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 2.350000 Total energy: -21.979321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.979321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -27.080346 (E_RNA) where: Base-Base interactions energy: -11.719 where: short stacking energy: -3.131 Base-Backbone interact. energy: -0.182 local terms energy: -15.179412 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -1.160 flat angles C4'-P-C4' energy: -5.612 flat angles P-C4'-P energy: -4.343 tors. eta vs tors. theta energy: 3.258 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: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -120.642871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.642871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.673157 (E_RNA) where: Base-Base interactions energy: -87.065 where: short stacking energy: -33.674 Base-Backbone interact. energy: -0.251 local terms energy: -33.357315 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -6.758 flat angles P-C4'-P energy: -2.719 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 1.061111 Total energy: -114.893477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.893477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.893477 (E_RNA) where: Base-Base interactions energy: -77.859 where: short stacking energy: -35.883 Base-Backbone interact. energy: -0.009 local terms energy: -37.025511 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -8.559 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: -0.000 (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: 88 Temperature: 1.222222 Total energy: -106.013782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.013782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.152781 (E_RNA) where: Base-Base interactions energy: -71.681 where: short stacking energy: -29.849 Base-Backbone interact. energy: -0.071 local terms energy: -34.401210 where: bonds (distance) C4'-P energy: -6.724 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -8.605 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.383333 Total energy: -99.547618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.547618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.547618 (E_RNA) where: Base-Base interactions energy: -72.041 where: short stacking energy: -30.802 Base-Backbone interact. energy: -0.314 local terms energy: -27.192455 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -6.708 flat angles C4'-P-C4' energy: -3.992 flat angles P-C4'-P energy: -2.791 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.544444 Total energy: -95.560338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.560338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.560338 (E_RNA) where: Base-Base interactions energy: -65.369 where: short stacking energy: -23.108 Base-Backbone interact. energy: -0.601 local terms energy: -29.590157 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -6.700 flat angles C4'-P-C4' energy: -7.314 flat angles P-C4'-P energy: -1.995 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.705556 Total energy: -77.268208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.268208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.911372 (E_RNA) where: Base-Base interactions energy: -59.187 where: short stacking energy: -18.992 Base-Backbone interact. energy: -0.056 local terms energy: -18.668405 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -0.431 flat angles P-C4'-P energy: 1.654 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.866667 Total energy: -67.055290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.055290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.082177 (E_RNA) where: Base-Base interactions energy: -50.263 where: short stacking energy: -22.955 Base-Backbone interact. energy: -0.047 local terms energy: -16.772228 where: bonds (distance) C4'-P energy: -5.360 bonds (distance) P-C4' energy: -4.980 flat angles C4'-P-C4' energy: -0.668 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 2.027778 Total energy: -31.924362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.924362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.838868 (E_RNA) where: Base-Base interactions energy: -26.401 where: short stacking energy: -11.609 Base-Backbone interact. energy: -0.021 local terms energy: -6.416164 where: bonds (distance) C4'-P energy: -1.817 bonds (distance) P-C4' energy: -3.095 flat angles C4'-P-C4' energy: -3.563 flat angles P-C4'-P energy: 1.572 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 2.188889 Total energy: -45.181119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.181119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.846292 (E_RNA) where: Base-Base interactions energy: -30.472 where: short stacking energy: -10.599 Base-Backbone interact. energy: -0.102 local terms energy: -16.272014 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -4.808 flat angles C4'-P-C4' energy: -2.092 flat angles P-C4'-P energy: -0.604 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 2.350000 Total energy: -30.460603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.460603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.421227 (E_RNA) where: Base-Base interactions energy: -20.588 where: short stacking energy: -7.982 Base-Backbone interact. energy: -0.255 local terms energy: -10.578198 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -4.181 flat angles C4'-P-C4' energy: 1.482 flat angles P-C4'-P energy: -0.470 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -120.244946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.244946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.344458 (E_RNA) where: Base-Base interactions energy: -82.054 where: short stacking energy: -35.207 Base-Backbone interact. energy: -0.006 local terms energy: -38.283986 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -8.688 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 1.061111 Total energy: -114.716616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.716616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.721801 (E_RNA) where: Base-Base interactions energy: -80.215 where: short stacking energy: -29.234 Base-Backbone interact. energy: -0.846 local terms energy: -33.661222 where: bonds (distance) C4'-P energy: -6.979 bonds (distance) P-C4' energy: -4.761 flat angles C4'-P-C4' energy: -6.501 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.222222 Total energy: -114.731256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.731256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.774599 (E_RNA) where: Base-Base interactions energy: -79.213 where: short stacking energy: -33.584 Base-Backbone interact. energy: -0.000 local terms energy: -35.561685 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.039 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.383333 Total energy: -99.430990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.430990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.577687 (E_RNA) where: Base-Base interactions energy: -72.688 where: short stacking energy: -29.891 Base-Backbone interact. energy: -0.009 local terms energy: -26.880284 where: bonds (distance) C4'-P energy: -4.577 bonds (distance) P-C4' energy: -6.801 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -3.322 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.544444 Total energy: -50.538443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.538443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.380413 (E_RNA) where: Base-Base interactions energy: -31.521 where: short stacking energy: -17.082 Base-Backbone interact. energy: 0.731 local terms energy: -22.590982 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -4.955 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -2.643 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.705556 Total energy: -39.276995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.276995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.786595 (E_RNA) where: Base-Base interactions energy: -25.345 where: short stacking energy: -8.505 Base-Backbone interact. energy: -0.466 local terms energy: -20.976156 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: 0.178 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.866667 Total energy: -39.891281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.891281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.055133 (E_RNA) where: Base-Base interactions energy: -27.185 where: short stacking energy: -13.960 Base-Backbone interact. energy: -0.000 local terms energy: -16.870193 where: bonds (distance) C4'-P energy: -6.070 bonds (distance) P-C4' energy: -1.220 flat angles C4'-P-C4' energy: -3.539 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 2.027778 Total energy: -37.775935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.775935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.710085 (E_RNA) where: Base-Base interactions energy: -20.297 where: short stacking energy: -16.119 Base-Backbone interact. energy: -0.009 local terms energy: -22.403603 where: bonds (distance) C4'-P energy: -5.948 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -2.250 flat angles P-C4'-P energy: -3.185 tors. eta vs tors. theta energy: -2.401 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: 9, replica: 6 ===================================== Write number: 89 Temperature: 2.188889 Total energy: -21.462551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -21.462551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -24.407376 (E_RNA) where: Base-Base interactions energy: -8.902 where: short stacking energy: -6.283 Base-Backbone interact. energy: -0.002 local terms energy: -15.502800 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -1.763 flat angles P-C4'-P energy: -1.751 tors. eta vs tors. theta energy: 3.967 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 2.350000 Total energy: -23.995214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.995214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.715935 (E_RNA) where: Base-Base interactions energy: -10.773 where: short stacking energy: -4.480 Base-Backbone interact. energy: -0.289 local terms energy: -17.654099 where: bonds (distance) C4'-P energy: -3.228 bonds (distance) P-C4' energy: -5.600 flat angles C4'-P-C4' energy: -7.997 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: 4.885 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -121.642008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.642008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.642008 (E_RNA) where: Base-Base interactions energy: -82.179 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.705 local terms energy: -38.757928 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -8.052 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 1.061111 Total energy: -119.426203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.426203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.426203 (E_RNA) where: Base-Base interactions energy: -83.060 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.765 local terms energy: -35.601447 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -6.021 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.222222 Total energy: -113.064651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.064651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.064651 (E_RNA) where: Base-Base interactions energy: -83.191 where: short stacking energy: -33.649 Base-Backbone interact. energy: -0.686 local terms energy: -29.187216 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -6.419 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -2.721 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.383333 Total energy: -107.650677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.650677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.679941 (E_RNA) where: Base-Base interactions energy: -73.595 where: short stacking energy: -30.234 Base-Backbone interact. energy: -2.294 local terms energy: -31.790424 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.099 flat angles P-C4'-P energy: -3.330 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.544444 Total energy: -100.817693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.817693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.817693 (E_RNA) where: Base-Base interactions energy: -70.795 where: short stacking energy: -24.628 Base-Backbone interact. energy: -0.531 local terms energy: -29.492341 where: bonds (distance) C4'-P energy: -5.456 bonds (distance) P-C4' energy: -5.185 flat angles C4'-P-C4' energy: -7.883 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.705556 Total energy: -89.157313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.157313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.212496 (E_RNA) where: Base-Base interactions energy: -63.140 where: short stacking energy: -18.672 Base-Backbone interact. energy: -0.046 local terms energy: -26.027085 where: bonds (distance) C4'-P energy: -3.353 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -6.900 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.866667 Total energy: -40.037274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.037274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.879572 (E_RNA) where: Base-Base interactions energy: -21.244 where: short stacking energy: -12.423 Base-Backbone interact. energy: -0.004 local terms energy: -23.631945 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -5.519 flat angles P-C4'-P energy: -0.301 tors. eta vs tors. theta energy: -1.935 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 2.027778 Total energy: -25.965127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.965127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.162584 (E_RNA) where: Base-Base interactions energy: -18.388 where: short stacking energy: -8.330 Base-Backbone interact. energy: 0.044 local terms energy: -11.818510 where: bonds (distance) C4'-P energy: -6.857 bonds (distance) P-C4' energy: 2.035 flat angles C4'-P-C4' energy: -0.600 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -0.732 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 2.188889 Total energy: -30.031471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.031471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.116632 (E_RNA) where: Base-Base interactions energy: -14.568 where: short stacking energy: -12.574 Base-Backbone interact. energy: -0.176 local terms energy: -20.373011 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -5.076 flat angles C4'-P-C4' energy: -3.284 flat angles P-C4'-P energy: -2.938 tors. eta vs tors. theta energy: -1.338 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: 10, replica: 10 ===================================== Write number: 90 Temperature: 2.350000 Total energy: -24.417242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -24.417242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -28.502096 (E_RNA) where: Base-Base interactions energy: -18.714 where: short stacking energy: -12.557 Base-Backbone interact. energy: -0.110 local terms energy: -9.677744 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -5.686 flat angles C4'-P-C4' energy: -1.335 flat angles P-C4'-P energy: 3.283 tors. eta vs tors. theta energy: 0.352 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -123.825715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.825715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.867876 (E_RNA) where: Base-Base interactions energy: -84.656 where: short stacking energy: -33.087 Base-Backbone interact. energy: -0.708 local terms energy: -38.503933 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 1.061111 Total energy: -116.398411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.398411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.436636 (E_RNA) where: Base-Base interactions energy: -85.521 where: short stacking energy: -32.966 Base-Backbone interact. energy: 0.078 local terms energy: -30.993855 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -2.173 flat angles C4'-P-C4' energy: -6.938 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.222222 Total energy: -110.077560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.077560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.077560 (E_RNA) where: Base-Base interactions energy: -78.892 where: short stacking energy: -31.372 Base-Backbone interact. energy: -1.354 local terms energy: -29.831388 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -3.734 flat angles C4'-P-C4' energy: -6.300 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.383333 Total energy: -109.382775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.382775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.393122 (E_RNA) where: Base-Base interactions energy: -70.366 where: short stacking energy: -25.613 Base-Backbone interact. energy: -0.042 local terms energy: -38.985276 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.055 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.544444 Total energy: -94.062888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.062888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.091224 (E_RNA) where: Base-Base interactions energy: -65.735 where: short stacking energy: -21.904 Base-Backbone interact. energy: 0.345 local terms energy: -28.701126 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -4.776 flat angles C4'-P-C4' energy: -7.807 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.705556 Total energy: -89.995261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.995261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.029942 (E_RNA) where: Base-Base interactions energy: -62.635 where: short stacking energy: -27.909 Base-Backbone interact. energy: -0.719 local terms energy: -26.676003 where: bonds (distance) C4'-P energy: -3.507 bonds (distance) P-C4' energy: -5.808 flat angles C4'-P-C4' energy: -6.984 flat angles P-C4'-P energy: -4.043 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.866667 Total energy: -48.183050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.183050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.297441 (E_RNA) where: Base-Base interactions energy: -30.094 where: short stacking energy: -13.053 Base-Backbone interact. energy: -0.052 local terms energy: -19.151468 where: bonds (distance) C4'-P energy: -6.197 bonds (distance) P-C4' energy: -1.672 flat angles C4'-P-C4' energy: -5.638 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 2.027778 Total energy: -30.099960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.099960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.992917 (E_RNA) where: Base-Base interactions energy: -15.296 where: short stacking energy: -8.714 Base-Backbone interact. energy: -0.034 local terms energy: -15.663437 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -3.285 flat angles C4'-P-C4' energy: -4.507 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: 2.913 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 2.188889 Total energy: -41.148099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.148099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.076426 (E_RNA) where: Base-Base interactions energy: -25.531 where: short stacking energy: -12.625 Base-Backbone interact. energy: -0.004 local terms energy: -20.541197 where: bonds (distance) C4'-P energy: -5.377 bonds (distance) P-C4' energy: -5.472 flat angles C4'-P-C4' energy: -7.945 flat angles P-C4'-P energy: -2.732 tors. eta vs tors. theta energy: 0.984 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: 10, replica: 10 ===================================== Write number: 91 Temperature: 2.350000 Total energy: -17.091891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -17.091891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -20.689466 (E_RNA) where: Base-Base interactions energy: -7.068 where: short stacking energy: -6.948 Base-Backbone interact. energy: -0.160 local terms energy: -13.460716 where: bonds (distance) C4'-P energy: -3.341 bonds (distance) P-C4' energy: -4.630 flat angles C4'-P-C4' energy: -1.673 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: 2.064 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -118.422939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.422939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.454834 (E_RNA) where: Base-Base interactions energy: -84.812 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.003 local terms energy: -33.639111 where: bonds (distance) C4'-P energy: -5.163 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -6.498 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 1.061111 Total energy: -112.307615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.307615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.311328 (E_RNA) where: Base-Base interactions energy: -79.744 where: short stacking energy: -29.319 Base-Backbone interact. energy: -0.573 local terms energy: -31.994091 where: bonds (distance) C4'-P energy: -6.942 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -4.872 flat angles P-C4'-P energy: -3.530 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.222222 Total energy: -111.106052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.106052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.309289 (E_RNA) where: Base-Base interactions energy: -72.765 where: short stacking energy: -29.012 Base-Backbone interact. energy: -0.601 local terms energy: -37.944048 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.383333 Total energy: -99.225449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.225449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.369049 (E_RNA) where: Base-Base interactions energy: -72.557 where: short stacking energy: -30.238 Base-Backbone interact. energy: -0.823 local terms energy: -25.989476 where: bonds (distance) C4'-P energy: -4.571 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.012 flat angles P-C4'-P energy: -2.013 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.544444 Total energy: -96.307937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.307937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.314960 (E_RNA) where: Base-Base interactions energy: -65.892 where: short stacking energy: -27.468 Base-Backbone interact. energy: -0.002 local terms energy: -30.420716 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -5.201 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -4.585 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.705556 Total energy: -43.130148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.130148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.851983 (E_RNA) where: Base-Base interactions energy: -28.335 where: short stacking energy: -19.968 Base-Backbone interact. energy: -0.007 local terms energy: -17.509759 where: bonds (distance) C4'-P energy: 2.799 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -4.431 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -3.686 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.866667 Total energy: -84.018511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.018511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.444194 (E_RNA) where: Base-Base interactions energy: -59.696 where: short stacking energy: -22.971 Base-Backbone interact. energy: -0.011 local terms energy: -24.737618 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -6.280 flat angles C4'-P-C4' energy: -4.045 flat angles P-C4'-P energy: -3.412 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 2.027778 Total energy: -33.852216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.852216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.997423 (E_RNA) where: Base-Base interactions energy: -19.285 where: short stacking energy: -14.687 Base-Backbone interact. energy: -0.015 local terms energy: -18.697654 where: bonds (distance) C4'-P energy: -5.407 bonds (distance) P-C4' energy: -1.490 flat angles C4'-P-C4' energy: -6.129 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -0.084 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 2.188889 Total energy: -29.232032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.232032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.371387 (E_RNA) where: Base-Base interactions energy: -19.519 where: short stacking energy: -5.468 Base-Backbone interact. energy: -0.096 local terms energy: -10.756719 where: bonds (distance) C4'-P energy: -5.870 bonds (distance) P-C4' energy: -4.983 flat angles C4'-P-C4' energy: -0.738 flat angles P-C4'-P energy: -1.974 tors. eta vs tors. theta energy: 2.809 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 2.350000 Total energy: -19.590688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -19.590688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -23.444915 (E_RNA) where: Base-Base interactions energy: -9.898 where: short stacking energy: -4.294 Base-Backbone interact. energy: 2.097 local terms energy: -15.644457 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -5.078 flat angles C4'-P-C4' energy: -3.007 flat angles P-C4'-P energy: -1.120 tors. eta vs tors. theta energy: 1.264 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: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -123.660731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.660731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.709862 (E_RNA) where: Base-Base interactions energy: -83.042 where: short stacking energy: -33.593 Base-Backbone interact. energy: -1.456 local terms energy: -39.211112 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.342 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 1.061111 Total energy: -115.277126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.277126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.306301 (E_RNA) where: Base-Base interactions energy: -76.342 where: short stacking energy: -30.454 Base-Backbone interact. energy: -0.342 local terms energy: -38.621931 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -3.604 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.222222 Total energy: -115.651398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.651398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.651398 (E_RNA) where: Base-Base interactions energy: -81.615 where: short stacking energy: -34.398 Base-Backbone interact. energy: -0.610 local terms energy: -33.426182 where: bonds (distance) C4'-P energy: -5.865 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -5.699 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.383333 Total energy: -102.395266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.395266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.437377 (E_RNA) where: Base-Base interactions energy: -71.687 where: short stacking energy: -28.309 Base-Backbone interact. energy: -0.000 local terms energy: -30.749901 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -5.246 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.544444 Total energy: -104.041035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.041035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.055499 (E_RNA) where: Base-Base interactions energy: -73.750 where: short stacking energy: -30.235 Base-Backbone interact. energy: -0.175 local terms energy: -30.130808 where: bonds (distance) C4'-P energy: -5.047 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -5.366 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.705556 Total energy: -50.338300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.338300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.151553 (E_RNA) where: Base-Base interactions energy: -24.832 where: short stacking energy: -17.270 Base-Backbone interact. energy: -0.088 local terms energy: -27.231155 where: bonds (distance) C4'-P energy: -3.465 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -6.099 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.866667 Total energy: -83.206635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.206635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.424924 (E_RNA) where: Base-Base interactions energy: -61.692 where: short stacking energy: -24.306 Base-Backbone interact. energy: -0.260 local terms energy: -21.473404 where: bonds (distance) C4'-P energy: -5.091 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -1.922 flat angles P-C4'-P energy: -1.151 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 2.027778 Total energy: -26.442138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.442138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.353337 (E_RNA) where: Base-Base interactions energy: -13.212 where: short stacking energy: -10.647 Base-Backbone interact. energy: -0.088 local terms energy: -16.052894 where: bonds (distance) C4'-P energy: -2.297 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -5.657 flat angles P-C4'-P energy: 1.813 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 2.188889 Total energy: -29.036785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.036785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.907431 (E_RNA) where: Base-Base interactions energy: -13.697 where: short stacking energy: -12.267 Base-Backbone interact. energy: -0.003 local terms energy: -18.206946 where: bonds (distance) C4'-P energy: -4.542 bonds (distance) P-C4' energy: -4.378 flat angles C4'-P-C4' energy: -0.215 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -3.401 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: 10, replica: 6 ===================================== Write number: 93 Temperature: 2.350000 Total energy: -23.737720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.737720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.581638 (E_RNA) where: Base-Base interactions energy: -9.024 where: short stacking energy: -8.984 Base-Backbone interact. energy: -0.838 local terms energy: -16.719482 where: bonds (distance) C4'-P energy: -4.081 bonds (distance) P-C4' energy: -5.657 flat angles C4'-P-C4' energy: -4.049 flat angles P-C4'-P energy: -2.658 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -123.427515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.427515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.460617 (E_RNA) where: Base-Base interactions energy: -86.108 where: short stacking energy: -35.086 Base-Backbone interact. energy: -0.000 local terms energy: -37.352607 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 1.061111 Total energy: -115.207798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.207798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.224593 (E_RNA) where: Base-Base interactions energy: -79.162 where: short stacking energy: -31.178 Base-Backbone interact. energy: -1.900 local terms energy: -34.162099 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -6.660 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.222222 Total energy: -111.327038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.327038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.398871 (E_RNA) where: Base-Base interactions energy: -79.182 where: short stacking energy: -32.693 Base-Backbone interact. energy: -0.507 local terms energy: -31.710531 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -5.351 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.383333 Total energy: -106.952008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.952008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.988139 (E_RNA) where: Base-Base interactions energy: -75.673 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.136 local terms energy: -31.178768 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -6.171 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.544444 Total energy: -78.660244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.660244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.817376 (E_RNA) where: Base-Base interactions energy: -50.158 where: short stacking energy: -19.548 Base-Backbone interact. energy: -0.005 local terms energy: -28.654389 where: bonds (distance) C4'-P energy: -4.794 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -7.854 flat angles P-C4'-P energy: -3.464 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.705556 Total energy: -31.970122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.970122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -33.070095 (E_RNA) where: Base-Base interactions energy: -23.398 where: short stacking energy: -5.150 Base-Backbone interact. energy: 1.224 local terms energy: -10.896956 where: bonds (distance) C4'-P energy: -2.988 bonds (distance) P-C4' energy: -4.802 flat angles C4'-P-C4' energy: -4.293 flat angles P-C4'-P energy: -2.941 tors. eta vs tors. theta energy: 4.127 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.866667 Total energy: -34.083362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.083362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.037689 (E_RNA) where: Base-Base interactions energy: -17.598 where: short stacking energy: -14.197 Base-Backbone interact. energy: -0.102 local terms energy: -19.337969 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -2.855 flat angles C4'-P-C4' energy: -4.412 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -0.321 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: 8, replica: 10 ===================================== Write number: 94 Temperature: 2.027778 Total energy: -36.258336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.258336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.819671 (E_RNA) where: Base-Base interactions energy: -19.871 where: short stacking energy: -15.790 Base-Backbone interact. energy: -0.067 local terms energy: -20.880981 where: bonds (distance) C4'-P energy: 0.672 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -3.436 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 2.188889 Total energy: -25.961133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.961133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.265050 (E_RNA) where: Base-Base interactions energy: -27.322 where: short stacking energy: -8.543 Base-Backbone interact. energy: -0.227 local terms energy: -3.716338 where: bonds (distance) C4'-P energy: -2.129 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -1.433 flat angles P-C4'-P energy: 6.957 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 2.350000 Total energy: -29.622190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.622190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.275418 (E_RNA) where: Base-Base interactions energy: -12.958 where: short stacking energy: -5.032 Base-Backbone interact. energy: -0.128 local terms energy: -19.190202 where: bonds (distance) C4'-P energy: -5.343 bonds (distance) P-C4' energy: -5.542 flat angles C4'-P-C4' energy: -2.191 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -121.498775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.498775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.537525 (E_RNA) where: Base-Base interactions energy: -84.862 where: short stacking energy: -34.975 Base-Backbone interact. energy: -1.402 local terms energy: -35.273700 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -7.846 flat angles C4'-P-C4' energy: -6.789 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 1.061111 Total energy: -117.847297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.847297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.847297 (E_RNA) where: Base-Base interactions energy: -81.780 where: short stacking energy: -31.932 Base-Backbone interact. energy: -0.808 local terms energy: -35.259816 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.504 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.222222 Total energy: -107.591519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.591519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.654031 (E_RNA) where: Base-Base interactions energy: -74.517 where: short stacking energy: -31.307 Base-Backbone interact. energy: -1.341 local terms energy: -31.796337 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -3.681 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.383333 Total energy: -99.729825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.729825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.917755 (E_RNA) where: Base-Base interactions energy: -66.612 where: short stacking energy: -30.972 Base-Backbone interact. energy: -0.001 local terms energy: -33.304995 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -1.632 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.544444 Total energy: -93.490819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.490819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.789665 (E_RNA) where: Base-Base interactions energy: -65.754 where: short stacking energy: -22.156 Base-Backbone interact. energy: -0.093 local terms energy: -27.942425 where: bonds (distance) C4'-P energy: -6.225 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.164 flat angles P-C4'-P energy: -3.548 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.705556 Total energy: -70.080835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.080835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.037881 (E_RNA) where: Base-Base interactions energy: -43.634 where: short stacking energy: -25.381 Base-Backbone interact. energy: -0.001 local terms energy: -28.402218 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -4.572 flat angles C4'-P-C4' energy: -8.003 flat angles P-C4'-P energy: -3.034 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.866667 Total energy: -34.625016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -34.625016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.193899 (E_RNA) where: Base-Base interactions energy: -15.593 where: short stacking energy: -11.587 Base-Backbone interact. energy: -0.003 local terms energy: -22.597916 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -5.006 flat angles C4'-P-C4' energy: -5.560 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 3.569 (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: 6 ===================================== Write number: 95 Temperature: 2.027778 Total energy: -29.772762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.772762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.744864 (E_RNA) where: Base-Base interactions energy: -18.993 where: short stacking energy: -12.110 Base-Backbone interact. energy: -1.244 local terms energy: -17.507907 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -5.761 flat angles P-C4'-P energy: -0.766 tors. eta vs tors. theta energy: 3.680 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 2.188889 Total energy: -44.580416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.580416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.465052 (E_RNA) where: Base-Base interactions energy: -31.949 where: short stacking energy: -11.517 Base-Backbone interact. energy: -0.023 local terms energy: -16.493334 where: bonds (distance) C4'-P energy: -4.292 bonds (distance) P-C4' energy: -7.091 flat angles C4'-P-C4' energy: -2.062 flat angles P-C4'-P energy: -2.728 tors. eta vs tors. theta energy: -0.320 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: 10, replica: 8 ===================================== Write number: 95 Temperature: 2.350000 Total energy: -29.730866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.730866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.203496 (E_RNA) where: Base-Base interactions energy: -21.342 where: short stacking energy: -15.103 Base-Backbone interact. energy: -0.088 local terms energy: -13.773792 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -5.041 flat angles C4'-P-C4' energy: 1.784 flat angles P-C4'-P energy: -2.088 tors. eta vs tors. theta energy: -2.874 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -126.446305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.446305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.446305 (E_RNA) where: Base-Base interactions energy: -85.047 where: short stacking energy: -32.253 Base-Backbone interact. energy: -1.301 local terms energy: -40.098083 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 1.061111 Total energy: -113.593391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.593391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.603196 (E_RNA) where: Base-Base interactions energy: -80.422 where: short stacking energy: -35.062 Base-Backbone interact. energy: -0.046 local terms energy: -33.135899 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -2.927 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.222222 Total energy: -108.723418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.723418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.738652 (E_RNA) where: Base-Base interactions energy: -80.856 where: short stacking energy: -34.372 Base-Backbone interact. energy: -0.041 local terms energy: -27.841384 where: bonds (distance) C4'-P energy: -5.915 bonds (distance) P-C4' energy: -3.794 flat angles C4'-P-C4' energy: -7.002 flat angles P-C4'-P energy: -3.008 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.383333 Total energy: -102.574159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.574159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.587537 (E_RNA) where: Base-Base interactions energy: -69.236 where: short stacking energy: -28.286 Base-Backbone interact. energy: -0.008 local terms energy: -33.343818 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.882 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.544444 Total energy: -99.486625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.486625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.578508 (E_RNA) where: Base-Base interactions energy: -76.083 where: short stacking energy: -31.955 Base-Backbone interact. energy: -0.051 local terms energy: -23.445177 where: bonds (distance) C4'-P energy: -2.144 bonds (distance) P-C4' energy: -6.731 flat angles C4'-P-C4' energy: -7.466 flat angles P-C4'-P energy: -2.358 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.705556 Total energy: -68.036756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.036756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.492820 (E_RNA) where: Base-Base interactions energy: -48.285 where: short stacking energy: -18.634 Base-Backbone interact. energy: 1.705 local terms energy: -21.913479 where: bonds (distance) C4'-P energy: -3.882 bonds (distance) P-C4' energy: -5.364 flat angles C4'-P-C4' energy: -6.855 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -0.045 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.866667 Total energy: -38.705670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.705670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -44.484918 (E_RNA) where: Base-Base interactions energy: -18.427 where: short stacking energy: -8.854 Base-Backbone interact. energy: 0.643 local terms energy: -26.700597 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -7.373 flat angles P-C4'-P energy: -2.948 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 2.027778 Total energy: -35.853997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -35.853997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.719287 (E_RNA) where: Base-Base interactions energy: -25.297 where: short stacking energy: -14.377 Base-Backbone interact. energy: -0.001 local terms energy: -15.421058 where: bonds (distance) C4'-P energy: -6.214 bonds (distance) P-C4' energy: -6.192 flat angles C4'-P-C4' energy: -2.990 flat angles P-C4'-P energy: -0.121 tors. eta vs tors. theta energy: 0.095 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: 9, replica: 8 ===================================== Write number: 96 Temperature: 2.188889 Total energy: -22.702404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -22.702404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.783749 (E_RNA) where: Base-Base interactions energy: -17.088 where: short stacking energy: -6.669 Base-Backbone interact. energy: -0.153 local terms energy: -13.543320 where: bonds (distance) C4'-P energy: -4.565 bonds (distance) P-C4' energy: -5.342 flat angles C4'-P-C4' energy: -0.117 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: 1.620 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 2.350000 Total energy: -28.171335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.171335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.825331 (E_RNA) where: Base-Base interactions energy: -28.733 where: short stacking energy: -8.904 Base-Backbone interact. energy: 1.519 local terms energy: -2.611125 where: bonds (distance) C4'-P energy: -0.256 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -2.310 flat angles P-C4'-P energy: 4.526 tors. eta vs tors. theta energy: 2.487 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -125.924221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.924221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.924221 (E_RNA) where: Base-Base interactions energy: -85.269 where: short stacking energy: -34.329 Base-Backbone interact. energy: -1.372 local terms energy: -39.283215 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -8.065 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 1.061111 Total energy: -116.019396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.019396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.025688 (E_RNA) where: Base-Base interactions energy: -82.915 where: short stacking energy: -34.843 Base-Backbone interact. energy: -0.519 local terms energy: -32.591393 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -5.366 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.222222 Total energy: -112.703535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.703535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.847320 (E_RNA) where: Base-Base interactions energy: -75.584 where: short stacking energy: -30.366 Base-Backbone interact. energy: -0.087 local terms energy: -37.177163 where: bonds (distance) C4'-P energy: -5.074 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.092 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -9.154 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.383333 Total energy: -107.063787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.063787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.148977 (E_RNA) where: Base-Base interactions energy: -73.396 where: short stacking energy: -29.931 Base-Backbone interact. energy: -0.870 local terms energy: -32.883335 where: bonds (distance) C4'-P energy: -6.014 bonds (distance) P-C4' energy: -7.073 flat angles C4'-P-C4' energy: -5.388 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.544444 Total energy: -104.876671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.876671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.909262 (E_RNA) where: Base-Base interactions energy: -70.693 where: short stacking energy: -27.507 Base-Backbone interact. energy: -0.001 local terms energy: -34.214538 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.611 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.705556 Total energy: -54.959409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.959409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.311355 (E_RNA) where: Base-Base interactions energy: -31.423 where: short stacking energy: -18.471 Base-Backbone interact. energy: -0.001 local terms energy: -26.886975 where: bonds (distance) C4'-P energy: -4.574 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -7.154 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.866667 Total energy: -52.437888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.437888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.351837 (E_RNA) where: Base-Base interactions energy: -31.874 where: short stacking energy: -15.153 Base-Backbone interact. energy: -0.059 local terms energy: -21.419400 where: bonds (distance) C4'-P energy: -4.145 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -2.960 flat angles P-C4'-P energy: -4.074 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 2.027778 Total energy: -29.118309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.118309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.003938 (E_RNA) where: Base-Base interactions energy: -11.565 where: short stacking energy: -1.648 Base-Backbone interact. energy: 0.215 local terms energy: -19.653629 where: bonds (distance) C4'-P energy: -5.836 bonds (distance) P-C4' energy: -6.812 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -3.704 tors. eta vs tors. theta energy: 3.960 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 2.188889 Total energy: -23.779282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.779282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.856565 (E_RNA) where: Base-Base interactions energy: -17.911 where: short stacking energy: -8.589 Base-Backbone interact. energy: 0.780 local terms energy: -9.725086 where: bonds (distance) C4'-P energy: 1.430 bonds (distance) P-C4' energy: -5.861 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -1.151 tors. eta vs tors. theta energy: 2.817 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 2.350000 Total energy: -23.898309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.898309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.997458 (E_RNA) where: Base-Base interactions energy: -14.252 where: short stacking energy: -10.566 Base-Backbone interact. energy: -0.318 local terms energy: -17.427289 where: bonds (distance) C4'-P energy: -2.499 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -6.119 flat angles P-C4'-P energy: -2.828 tors. eta vs tors. theta energy: 2.462 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: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -125.069601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.069601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.184764 (E_RNA) where: Base-Base interactions energy: -84.095 where: short stacking energy: -37.175 Base-Backbone interact. energy: -0.722 local terms energy: -40.368625 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -9.893 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 1.061111 Total energy: -117.989114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.989114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.036850 (E_RNA) where: Base-Base interactions energy: -79.239 where: short stacking energy: -31.691 Base-Backbone interact. energy: -1.649 local terms energy: -37.148645 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -9.006 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.222222 Total energy: -111.219681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.219681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.219681 (E_RNA) where: Base-Base interactions energy: -78.822 where: short stacking energy: -33.902 Base-Backbone interact. energy: -0.002 local terms energy: -32.395683 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -5.727 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -2.498 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.383333 Total energy: -98.472280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.472280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.472280 (E_RNA) where: Base-Base interactions energy: -71.070 where: short stacking energy: -24.432 Base-Backbone interact. energy: -0.887 local terms energy: -26.514996 where: bonds (distance) C4'-P energy: -0.728 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.544444 Total energy: -84.565624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.565624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.900344 (E_RNA) where: Base-Base interactions energy: -57.474 where: short stacking energy: -19.595 Base-Backbone interact. energy: -0.112 local terms energy: -27.313743 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -6.593 flat angles P-C4'-P energy: -2.641 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.705556 Total energy: -88.253201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.253201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.253201 (E_RNA) where: Base-Base interactions energy: -63.138 where: short stacking energy: -24.817 Base-Backbone interact. energy: -0.306 local terms energy: -24.809866 where: bonds (distance) C4'-P energy: -4.596 bonds (distance) P-C4' energy: -6.194 flat angles C4'-P-C4' energy: -6.158 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.866667 Total energy: -46.749630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.749630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.025026 (E_RNA) where: Base-Base interactions energy: -27.715 where: short stacking energy: -13.865 Base-Backbone interact. energy: -0.291 local terms energy: -20.018627 where: bonds (distance) C4'-P energy: -6.467 bonds (distance) P-C4' energy: -1.436 flat angles C4'-P-C4' energy: -5.692 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 2.027778 Total energy: -25.518831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -25.518831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.430061 (E_RNA) where: Base-Base interactions energy: -17.652 where: short stacking energy: -10.131 Base-Backbone interact. energy: -0.100 local terms energy: -14.678408 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -3.134 flat angles C4'-P-C4' energy: -1.719 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: 1.394 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 2.188889 Total energy: -28.107752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -28.107752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -31.430050 (E_RNA) where: Base-Base interactions energy: -8.972 where: short stacking energy: -4.386 Base-Backbone interact. energy: -0.001 local terms energy: -22.457641 where: bonds (distance) C4'-P energy: -5.974 bonds (distance) P-C4' energy: -6.453 flat angles C4'-P-C4' energy: -4.512 flat angles P-C4'-P energy: -3.124 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 2.350000 Total energy: -26.393922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -26.393922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -29.600153 (E_RNA) where: Base-Base interactions energy: -18.190 where: short stacking energy: -10.172 Base-Backbone interact. energy: -0.018 local terms energy: -11.391179 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -5.507 flat angles C4'-P-C4' energy: -2.280 flat angles P-C4'-P energy: -2.108 tors. eta vs tors. theta energy: 4.783 Dist. restrs. and SS energy: 3.206 (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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -126.612592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.612592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.612592 (E_RNA) where: Base-Base interactions energy: -86.327 where: short stacking energy: -36.075 Base-Backbone interact. energy: -0.099 local terms energy: -40.186515 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 1.061111 Total energy: -115.628070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.628070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.649540 (E_RNA) where: Base-Base interactions energy: -81.592 where: short stacking energy: -35.415 Base-Backbone interact. energy: -0.002 local terms energy: -34.054934 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -8.190 flat angles P-C4'-P energy: -2.600 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.222222 Total energy: -109.128170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.128170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.154501 (E_RNA) where: Base-Base interactions energy: -74.982 where: short stacking energy: -35.589 Base-Backbone interact. energy: -0.000 local terms energy: -34.172030 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -4.029 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.383333 Total energy: -101.930893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.930893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.930893 (E_RNA) where: Base-Base interactions energy: -74.307 where: short stacking energy: -29.066 Base-Backbone interact. energy: -0.017 local terms energy: -27.606958 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -6.480 flat angles C4'-P-C4' energy: -6.490 flat angles P-C4'-P energy: -2.610 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.544444 Total energy: -102.644051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.644051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.850036 (E_RNA) where: Base-Base interactions energy: -70.604 where: short stacking energy: -31.454 Base-Backbone interact. energy: -0.075 local terms energy: -32.170733 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -5.670 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -4.181 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.705556 Total energy: -65.889339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.889339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.578120 (E_RNA) where: Base-Base interactions energy: -44.219 where: short stacking energy: -21.381 Base-Backbone interact. energy: -0.521 local terms energy: -23.838510 where: bonds (distance) C4'-P energy: -4.739 bonds (distance) P-C4' energy: -1.012 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.866667 Total energy: -37.206564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -37.206564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -38.801297 (E_RNA) where: Base-Base interactions energy: -22.558 where: short stacking energy: -5.232 Base-Backbone interact. energy: -0.293 local terms energy: -15.949535 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -4.460 flat angles C4'-P-C4' energy: -5.529 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: 6.582 Dist. restrs. and SS energy: 1.595 (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: 6 ===================================== Write number: 99 Temperature: 2.027778 Total energy: -44.977477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.977477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.839964 (E_RNA) where: Base-Base interactions energy: -24.150 where: short stacking energy: -17.482 Base-Backbone interact. energy: -0.083 local terms energy: -21.607032 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -4.383 flat angles C4'-P-C4' energy: -4.544 flat angles P-C4'-P energy: -1.250 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 2.188889 Total energy: -40.319659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.319659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -42.144205 (E_RNA) where: Base-Base interactions energy: -30.870 where: short stacking energy: -13.985 Base-Backbone interact. energy: -0.004 local terms energy: -11.270294 where: bonds (distance) C4'-P energy: -1.613 bonds (distance) P-C4' energy: -3.229 flat angles C4'-P-C4' energy: 0.349 flat angles P-C4'-P energy: -2.113 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 2.350000 Total energy: -23.536257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -23.536257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -30.859374 (E_RNA) where: Base-Base interactions energy: -10.622 where: short stacking energy: -5.718 Base-Backbone interact. energy: -0.095 local terms energy: -20.142175 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -5.731 flat angles P-C4'-P energy: -3.505 tors. eta vs tors. theta energy: 1.936 Dist. restrs. and SS energy: 7.323 (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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -122.734618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.734618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.749788 (E_RNA) where: Base-Base interactions energy: -85.955 where: short stacking energy: -34.279 Base-Backbone interact. energy: -0.456 local terms energy: -36.339576 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -5.890 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 1.061111 Total energy: -112.295070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.295070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.323350 (E_RNA) where: Base-Base interactions energy: -79.384 where: short stacking energy: -32.456 Base-Backbone interact. energy: -0.708 local terms energy: -32.232039 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -4.432 flat angles C4'-P-C4' energy: -7.363 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.222222 Total energy: -106.839755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.839755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.863149 (E_RNA) where: Base-Base interactions energy: -74.414 where: short stacking energy: -28.238 Base-Backbone interact. energy: -1.633 local terms energy: -30.816149 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -6.236 flat angles P-C4'-P energy: -3.473 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.383333 Total energy: -101.678009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.678009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.689606 (E_RNA) where: Base-Base interactions energy: -70.007 where: short stacking energy: -24.875 Base-Backbone interact. energy: -0.823 local terms energy: -30.859045 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.121 flat angles C4'-P-C4' energy: -6.433 flat angles P-C4'-P energy: -1.652 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.544444 Total energy: -97.638630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.638630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.828751 (E_RNA) where: Base-Base interactions energy: -67.908 where: short stacking energy: -23.921 Base-Backbone interact. energy: -0.508 local terms energy: -29.412724 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -6.104 flat angles C4'-P-C4' energy: -7.767 flat angles P-C4'-P energy: -3.662 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.705556 Total energy: -90.132727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.132727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.149451 (E_RNA) where: Base-Base interactions energy: -59.670 where: short stacking energy: -22.743 Base-Backbone interact. energy: -0.013 local terms energy: -30.466820 where: bonds (distance) C4'-P energy: -5.103 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -2.792 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.866667 Total energy: -36.613358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -36.613358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -39.588188 (E_RNA) where: Base-Base interactions energy: -23.519 where: short stacking energy: -12.946 Base-Backbone interact. energy: 1.333 local terms energy: -17.401698 where: bonds (distance) C4'-P energy: -1.283 bonds (distance) P-C4' energy: -5.959 flat angles C4'-P-C4' energy: -3.867 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -1.203 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 2.027778 Total energy: -29.184735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -29.184735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -32.225105 (E_RNA) where: Base-Base interactions energy: -19.565 where: short stacking energy: -8.344 Base-Backbone interact. energy: -0.544 local terms energy: -12.115372 where: bonds (distance) C4'-P energy: -5.873 bonds (distance) P-C4' energy: -4.328 flat angles C4'-P-C4' energy: -4.873 flat angles P-C4'-P energy: 2.506 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 2.188889 Total energy: -27.038550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -27.038550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.749602 (E_RNA) where: Base-Base interactions energy: -11.406 where: short stacking energy: -11.406 Base-Backbone interact. energy: -0.050 local terms energy: -23.293649 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -5.815 flat angles C4'-P-C4' energy: -6.318 flat angles P-C4'-P energy: 1.211 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 2.350000 Total energy: -30.524118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -30.524118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.863165 (E_RNA) where: Base-Base interactions energy: -25.015 where: short stacking energy: -12.627 Base-Backbone interact. energy: -0.092 local terms energy: -10.756088 where: bonds (distance) C4'-P energy: -3.825 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -0.444 flat angles P-C4'-P energy: 1.046 tors. eta vs tors. theta energy: -0.396 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: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -121.434818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.434818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.434818 (E_RNA) where: Base-Base interactions energy: -86.578 where: short stacking energy: -36.407 Base-Backbone interact. energy: -0.025 local terms energy: -34.831592 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 1.061111 Total energy: -122.117788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.117788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.119649 (E_RNA) where: Base-Base interactions energy: -83.507 where: short stacking energy: -35.076 Base-Backbone interact. energy: -0.415 local terms energy: -38.197616 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -7.020 flat angles C4'-P-C4' energy: -7.132 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.222222 Total energy: -114.630033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.630033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.630033 (E_RNA) where: Base-Base interactions energy: -80.944 where: short stacking energy: -32.946 Base-Backbone interact. energy: -0.347 local terms energy: -33.339184 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -3.842 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.383333 Total energy: -101.333202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.333202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571225 (E_RNA) where: Base-Base interactions energy: -67.876 where: short stacking energy: -28.403 Base-Backbone interact. energy: -0.523 local terms energy: -33.172628 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -5.127 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.544444 Total energy: -105.134018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.134018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.140041 (E_RNA) where: Base-Base interactions energy: -77.496 where: short stacking energy: -29.548 Base-Backbone interact. energy: -0.059 local terms energy: -27.585875 where: bonds (distance) C4'-P energy: -3.655 bonds (distance) P-C4' energy: -6.398 flat angles C4'-P-C4' energy: -6.331 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.705556 Total energy: -47.675838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.675838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.621713 (E_RNA) where: Base-Base interactions energy: -32.656 where: short stacking energy: -10.728 Base-Backbone interact. energy: -0.094 local terms energy: -18.872350 where: bonds (distance) C4'-P energy: -2.327 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -6.887 flat angles P-C4'-P energy: -3.478 tors. eta vs tors. theta energy: 0.702 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.866667 Total energy: -40.204431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.204431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -43.575271 (E_RNA) where: Base-Base interactions energy: -29.870 where: short stacking energy: -19.443 Base-Backbone interact. energy: -0.490 local terms energy: -13.215385 where: bonds (distance) C4'-P energy: -2.139 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -2.996 flat angles P-C4'-P energy: -1.289 tors. eta vs tors. theta energy: 0.095 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 2.027778 Total energy: -31.389427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -31.389427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -37.504104 (E_RNA) where: Base-Base interactions energy: -18.546 where: short stacking energy: -16.920 Base-Backbone interact. energy: -0.103 local terms energy: -18.855131 where: bonds (distance) C4'-P energy: -2.934 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -6.977 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: 1.082 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: 9, replica: 1 ===================================== Write number: 101 Temperature: 2.188889 Total energy: -33.509685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -33.509685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -34.903936 (E_RNA) where: Base-Base interactions energy: -18.494 where: short stacking energy: -15.811 Base-Backbone interact. energy: -0.040 local terms energy: -16.369518 where: bonds (distance) C4'-P energy: -3.932 bonds (distance) P-C4' energy: -6.155 flat angles C4'-P-C4' energy: -2.467 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: 1.023 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 2.350000 Total energy: -20.465456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -20.465456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -26.515727 (E_RNA) where: Base-Base interactions energy: -11.816 where: short stacking energy: -8.017 Base-Backbone interact. energy: -0.196 local terms energy: -14.503784 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: 7.775 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: 1.350 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1418684 moves confirmed later: 1613444 all moves confirmed: 3032128 percent of confirmed moves: 1.895080 current total energy: -85.544737 recalc. total energy: -85.544737 replica 3 ended at temp. level: 2, temp: 1.061111 for this replica: moves confirmed at first: 1128313 moves confirmed later: 1254995 all moves confirmed: 2383308 percent of confirmed moves: 1.489567 current total energy: -100.389178 recalc. total energy: -100.389178 replica 9 ended at temp. level: 3, temp: 1.222222 for this replica: moves confirmed at first: 1596916 moves confirmed later: 1775616 all moves confirmed: 3372532 percent of confirmed moves: 2.107833 current total energy: -101.097421 recalc. total energy: -101.097421 replica 5 ended at temp. level: 4, temp: 1.383333 for this replica: moves confirmed at first: 1415556 moves confirmed later: 1593684 all moves confirmed: 3009240 percent of confirmed moves: 1.880775 current total energy: -61.660289 recalc. total energy: -61.660289 replica 4 ended at temp. level: 5, temp: 1.544444 for this replica: moves confirmed at first: 2132897 moves confirmed later: 2367525 all moves confirmed: 4500422 percent of confirmed moves: 2.812764 current total energy: -86.070181 recalc. total energy: -86.070181 replica 6 ended at temp. level: 6, temp: 1.705556 for this replica: moves confirmed at first: 2554510 moves confirmed later: 2808062 all moves confirmed: 5362572 percent of confirmed moves: 3.351608 current total energy: -11.286537 recalc. total energy: -11.286537 replica 10 ended at temp. level: 7, temp: 1.866667 for this replica: moves confirmed at first: 2561020 moves confirmed later: 2813942 all moves confirmed: 5374962 percent of confirmed moves: 3.359351 current total energy: 11.844115 recalc. total energy: 11.844115 replica 8 ended at temp. level: 8, temp: 2.027778 for this replica: moves confirmed at first: 2239665 moves confirmed later: 2477714 all moves confirmed: 4717379 percent of confirmed moves: 2.948362 current total energy: -0.726285 recalc. total energy: -0.726285 replica 1 ended at temp. level: 9, temp: 2.188889 for this replica: moves confirmed at first: 1805070 moves confirmed later: 2023744 all moves confirmed: 3828814 percent of confirmed moves: 2.393009 current total energy: 0.764997 recalc. total energy: 0.764997 replica 7 ended at temp. level: 10, temp: 2.350000 for this replica: moves confirmed at first: 2520273 moves confirmed later: 2774847 all moves confirmed: 5295120 percent of confirmed moves: 3.309450 current total energy: 36.221526 recalc. total energy: 36.221526 out arg RESULTS//1/Tetraloop_10_steps-9a776dd1_01 Time of doing 1600000 iterations: 156.444 seconds