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/ATF4-1e9754ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa: 1 curr_seq: _AGCUGUGUGUUCCAAUAAAUUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCUGUGUGUUCCAAUAAAUUAU 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa: 1 curr_seq: _AGCUGUGUGUUCCAAUAAAUUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCUGUGUGUUCCAAUAAAUUAU 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa: 1 curr_seq: _AGCUGUGUGUUCCAAUAAAUUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCUGUGUGUUCCAAUAAAUUAU 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa: 1 curr_seq: _AGCUGUGUGUUCCAAUAAAUUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCUGUGUGUUCCAAUAAAUUAU 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa: 1 curr_seq: _AGCUGUGUGUUCCAAUAAAUUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCUGUGUGUUCCAAUAAAUUAU 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa: 1 curr_seq: _AGCUGUGUGUUCCAAUAAAUUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCUGUGUGUUCCAAUAAAUUAU 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa: 1 curr_seq: _AGCUGUGUGUUCCAAUAAAUUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCUGUGUGUUCCAAUAAAUUAU 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa: 1 curr_seq: _AGCUGUGUGUUCCAAUAAAUUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCUGUGUGUUCCAAUAAAUUAU 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa: 1 curr_seq: _AGCUGUGUGUUCCAAUAAAUUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCUGUGUGUUCCAAUAAAUUAU 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ATF4-1e9754ba/inputs/seq.fa: 1 curr_seq: _AGCUGUGUGUUCCAAUAAAUUAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCUGUGUGUUCCAAUAAAUUAU 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................._ RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -86.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848067 (E_RNA) where: Base-Base interactions energy: -1.281 where: short stacking energy: -1.281 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -86.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848067 (E_RNA) where: Base-Base interactions energy: -1.281 where: short stacking energy: -1.281 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -86.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848067 (E_RNA) where: Base-Base interactions energy: -1.281 where: short stacking energy: -1.281 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -86.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848067 (E_RNA) where: Base-Base interactions energy: -1.281 where: short stacking energy: -1.281 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -86.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848067 (E_RNA) where: Base-Base interactions energy: -1.281 where: short stacking energy: -1.281 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -86.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848067 (E_RNA) where: Base-Base interactions energy: -1.281 where: short stacking energy: -1.281 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -86.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848067 (E_RNA) where: Base-Base interactions energy: -1.281 where: short stacking energy: -1.281 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -86.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848067 (E_RNA) where: Base-Base interactions energy: -1.281 where: short stacking energy: -1.281 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -86.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848067 (E_RNA) where: Base-Base interactions energy: -1.281 where: short stacking energy: -1.281 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -86.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.848067 (E_RNA) where: Base-Base interactions energy: -1.281 where: short stacking energy: -1.281 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -146.843700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.843700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.843700 (E_RNA) where: Base-Base interactions energy: -76.307 where: short stacking energy: -41.541 Base-Backbone interact. energy: -0.255 local terms energy: -70.282190 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -10.543 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -128.023279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.023279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.023279 (E_RNA) where: Base-Base interactions energy: -51.183 where: short stacking energy: -51.183 Base-Backbone interact. energy: -0.115 local terms energy: -76.725083 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -137.154352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.154352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.154352 (E_RNA) where: Base-Base interactions energy: -57.258 where: short stacking energy: -49.527 Base-Backbone interact. energy: -0.043 local terms energy: -79.852888 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -126.012758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.012758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.012758 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -30.651 Base-Backbone interact. energy: -1.297 local terms energy: -58.690800 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.446643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.446643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.446643 (E_RNA) where: Base-Base interactions energy: -86.970 where: short stacking energy: -40.895 Base-Backbone interact. energy: -0.195 local terms energy: -66.281707 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -5.665 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -145.540423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.540423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.540423 (E_RNA) where: Base-Base interactions energy: -87.941 where: short stacking energy: -29.804 Base-Backbone interact. energy: 0.048 local terms energy: -57.647377 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.200000 Total energy: -99.471903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.471903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.471903 (E_RNA) where: Base-Base interactions energy: -50.868 where: short stacking energy: -29.355 Base-Backbone interact. energy: -0.877 local terms energy: -47.727778 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -85.814637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.814637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.814637 (E_RNA) where: Base-Base interactions energy: -1.281 where: short stacking energy: -1.281 Base-Backbone interact. energy: -0.000 local terms energy: -84.533751 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -100.714584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.714584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.714584 (E_RNA) where: Base-Base interactions energy: -47.064 where: short stacking energy: -35.065 Base-Backbone interact. energy: 0.518 local terms energy: -54.168654 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -101.892759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.892759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.892759 (E_RNA) where: Base-Base interactions energy: -39.212 where: short stacking energy: -33.671 Base-Backbone interact. energy: -0.027 local terms energy: -62.654166 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -155.384681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.384681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.384681 (E_RNA) where: Base-Base interactions energy: -83.427 where: short stacking energy: -56.962 Base-Backbone interact. energy: -0.031 local terms energy: -71.927046 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 0.950000 Total energy: -158.806292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.806292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.806292 (E_RNA) where: Base-Base interactions energy: -85.023 where: short stacking energy: -61.078 Base-Backbone interact. energy: -0.024 local terms energy: -73.759373 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 0.000 (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: 1.000000 Total energy: -126.743749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.743749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.743749 (E_RNA) where: Base-Base interactions energy: -59.779 where: short stacking energy: -41.110 Base-Backbone interact. energy: -0.040 local terms energy: -66.924720 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 1.050000 Total energy: -158.522488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.522488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.522488 (E_RNA) where: Base-Base interactions energy: -93.178 where: short stacking energy: -41.934 Base-Backbone interact. energy: -0.757 local terms energy: -64.587617 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -10.409 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 1.100000 Total energy: -119.809457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.809457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.809457 (E_RNA) where: Base-Base interactions energy: -72.109 where: short stacking energy: -31.834 Base-Backbone interact. energy: 0.002 local terms energy: -47.702998 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -9.537 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -102.036643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.036643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.036643 (E_RNA) where: Base-Base interactions energy: -40.672 where: short stacking energy: -34.504 Base-Backbone interact. energy: 0.203 local terms energy: -61.567449 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 1.200000 Total energy: -130.663976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.663976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.663976 (E_RNA) where: Base-Base interactions energy: -76.201 where: short stacking energy: -36.086 Base-Backbone interact. energy: -0.464 local terms energy: -53.999013 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -3.497 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -103.095325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.095325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.095325 (E_RNA) where: Base-Base interactions energy: -56.515 where: short stacking energy: -27.354 Base-Backbone interact. energy: -1.198 local terms energy: -45.381985 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: 0.166 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -86.545678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.545678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.545678 (E_RNA) where: Base-Base interactions energy: -37.689 where: short stacking energy: -26.083 Base-Backbone interact. energy: -0.456 local terms energy: -48.400753 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: 2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -86.076575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.076575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.076575 (E_RNA) where: Base-Base interactions energy: -33.957 where: short stacking energy: -25.587 Base-Backbone interact. energy: -0.346 local terms energy: -51.773697 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -6.185 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -167.158289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.158289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.158289 (E_RNA) where: Base-Base interactions energy: -97.523 where: short stacking energy: -38.498 Base-Backbone interact. energy: 1.158 local terms energy: -70.793408 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 0.000 (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: 0.950000 Total energy: -157.696992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.696992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.696992 (E_RNA) where: Base-Base interactions energy: -88.594 where: short stacking energy: -55.837 Base-Backbone interact. energy: -0.175 local terms energy: -68.927995 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 1.000000 Total energy: -169.149687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.149687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.149687 (E_RNA) where: Base-Base interactions energy: -103.296 where: short stacking energy: -54.001 Base-Backbone interact. energy: -0.224 local terms energy: -65.629715 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 1.050000 Total energy: -112.971576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.971576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.971576 (E_RNA) where: Base-Base interactions energy: -48.820 where: short stacking energy: -42.198 Base-Backbone interact. energy: -0.232 local terms energy: -63.919139 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 1.100000 Total energy: -106.744444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.744444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.744444 (E_RNA) where: Base-Base interactions energy: -46.653 where: short stacking energy: -42.131 Base-Backbone interact. energy: -0.325 local terms energy: -59.766881 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -8.218 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -92.752366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.752366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.752366 (E_RNA) where: Base-Base interactions energy: -39.415 where: short stacking energy: -27.542 Base-Backbone interact. energy: -1.274 local terms energy: -52.063397 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -108.587855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.587855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.587855 (E_RNA) where: Base-Base interactions energy: -57.074 where: short stacking energy: -25.672 Base-Backbone interact. energy: 2.425 local terms energy: -53.938325 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -124.239893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.239893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.239893 (E_RNA) where: Base-Base interactions energy: -68.223 where: short stacking energy: -36.714 Base-Backbone interact. energy: -0.627 local terms energy: -55.390182 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -106.753612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.753612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.753612 (E_RNA) where: Base-Base interactions energy: -49.267 where: short stacking energy: -32.707 Base-Backbone interact. energy: 0.925 local terms energy: -58.411925 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -73.565370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.565370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.565370 (E_RNA) where: Base-Base interactions energy: -29.156 where: short stacking energy: -18.795 Base-Backbone interact. energy: -0.358 local terms energy: -44.051132 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -0.950 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -161.013793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.013793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.013793 (E_RNA) where: Base-Base interactions energy: -91.187 where: short stacking energy: -45.572 Base-Backbone interact. energy: -1.460 local terms energy: -68.366086 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -8.966 Dist. restrs. and SS energy: 0.000 (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: 5 Temperature: 0.950000 Total energy: -148.715539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.715539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.715539 (E_RNA) where: Base-Base interactions energy: -84.003 where: short stacking energy: -45.720 Base-Backbone interact. energy: -0.504 local terms energy: -64.208729 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -144.095830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.095830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.095830 (E_RNA) where: Base-Base interactions energy: -78.095 where: short stacking energy: -39.486 Base-Backbone interact. energy: 0.007 local terms energy: -66.007994 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -138.417895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.417895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.417895 (E_RNA) where: Base-Base interactions energy: -66.675 where: short stacking energy: -43.079 Base-Backbone interact. energy: -0.433 local terms energy: -71.309455 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -106.843672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.843672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.843672 (E_RNA) where: Base-Base interactions energy: -47.694 where: short stacking energy: -32.844 Base-Backbone interact. energy: -0.284 local terms energy: -58.866096 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (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: 5 Temperature: 1.150000 Total energy: -116.556012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.556012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.556012 (E_RNA) where: Base-Base interactions energy: -66.413 where: short stacking energy: -32.333 Base-Backbone interact. energy: 1.427 local terms energy: -51.570140 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -95.882069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.882069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.882069 (E_RNA) where: Base-Base interactions energy: -44.922 where: short stacking energy: -18.851 Base-Backbone interact. energy: -0.241 local terms energy: -50.718416 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: 1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -131.599586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.599586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.599586 (E_RNA) where: Base-Base interactions energy: -69.682 where: short stacking energy: -36.997 Base-Backbone interact. energy: -0.968 local terms energy: -60.949299 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -89.338213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.338213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.338213 (E_RNA) where: Base-Base interactions energy: -44.559 where: short stacking energy: -25.873 Base-Backbone interact. energy: -0.363 local terms energy: -44.415946 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -76.570485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.570485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.570485 (E_RNA) where: Base-Base interactions energy: -22.038 where: short stacking energy: -22.038 Base-Backbone interact. energy: -0.093 local terms energy: -54.439788 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -194.327026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.327026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.327026 (E_RNA) where: Base-Base interactions energy: -125.753 where: short stacking energy: -52.008 Base-Backbone interact. energy: 0.158 local terms energy: -68.732024 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -147.594953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.594953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.594953 (E_RNA) where: Base-Base interactions energy: -77.674 where: short stacking energy: -37.672 Base-Backbone interact. energy: -0.288 local terms energy: -69.633014 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (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: 1.000000 Total energy: -161.610711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.610711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.610711 (E_RNA) where: Base-Base interactions energy: -100.465 where: short stacking energy: -47.442 Base-Backbone interact. energy: -0.196 local terms energy: -60.950583 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -5.287 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: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -134.625904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.625904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.625904 (E_RNA) where: Base-Base interactions energy: -69.308 where: short stacking energy: -39.971 Base-Backbone interact. energy: -0.035 local terms energy: -65.283725 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -131.007128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.007128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.007128 (E_RNA) where: Base-Base interactions energy: -67.831 where: short stacking energy: -28.386 Base-Backbone interact. energy: -0.114 local terms energy: -63.062014 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -88.288576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.288576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.288576 (E_RNA) where: Base-Base interactions energy: -29.407 where: short stacking energy: -29.490 Base-Backbone interact. energy: 0.091 local terms energy: -58.972689 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (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: 6 Temperature: 1.200000 Total energy: -147.152839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.152839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.152839 (E_RNA) where: Base-Base interactions energy: -84.331 where: short stacking energy: -38.029 Base-Backbone interact. energy: -0.425 local terms energy: -62.396768 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -5.099 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: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -91.283671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.283671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.283671 (E_RNA) where: Base-Base interactions energy: -47.986 where: short stacking energy: -25.023 Base-Backbone interact. energy: -0.465 local terms energy: -42.832451 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -6.659 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -0.622 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -77.297222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.297222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.297222 (E_RNA) where: Base-Base interactions energy: -20.293 where: short stacking energy: -20.293 Base-Backbone interact. energy: -0.834 local terms energy: -56.170043 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -72.089460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.089460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.089460 (E_RNA) where: Base-Base interactions energy: -34.591 where: short stacking energy: -25.473 Base-Backbone interact. energy: 0.306 local terms energy: -37.804728 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -1.566 tors. eta vs tors. theta energy: 2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -196.818726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.818726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.818726 (E_RNA) where: Base-Base interactions energy: -121.235 where: short stacking energy: -59.032 Base-Backbone interact. energy: 0.968 local terms energy: -76.552459 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 0.950000 Total energy: -161.150536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.150536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.150536 (E_RNA) where: Base-Base interactions energy: -99.729 where: short stacking energy: -45.191 Base-Backbone interact. energy: -0.461 local terms energy: -60.961009 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.000 (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: 1.000000 Total energy: -159.939633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.939633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.939633 (E_RNA) where: Base-Base interactions energy: -92.568 where: short stacking energy: -49.972 Base-Backbone interact. energy: 0.280 local terms energy: -67.651741 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -112.187111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.187111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.187111 (E_RNA) where: Base-Base interactions energy: -48.076 where: short stacking energy: -36.973 Base-Backbone interact. energy: 0.363 local terms energy: -64.474434 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (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: 7 Temperature: 1.100000 Total energy: -154.481061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.481061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.481061 (E_RNA) where: Base-Base interactions energy: -85.579 where: short stacking energy: -51.451 Base-Backbone interact. energy: -0.474 local terms energy: -68.428170 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -149.472528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.472528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.472528 (E_RNA) where: Base-Base interactions energy: -83.038 where: short stacking energy: -34.357 Base-Backbone interact. energy: -0.906 local terms energy: -65.527771 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -97.193626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.193626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.193626 (E_RNA) where: Base-Base interactions energy: -40.158 where: short stacking energy: -24.093 Base-Backbone interact. energy: -0.323 local terms energy: -56.713436 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -101.548055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.548055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548055 (E_RNA) where: Base-Base interactions energy: -37.546 where: short stacking energy: -16.396 Base-Backbone interact. energy: 0.369 local terms energy: -64.370559 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -77.216312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.216312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.216312 (E_RNA) where: Base-Base interactions energy: -32.895 where: short stacking energy: -20.211 Base-Backbone interact. energy: 2.159 local terms energy: -46.481090 where: bonds (distance) C4'-P energy: -10.081 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: 3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -87.604740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.604740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.604740 (E_RNA) where: Base-Base interactions energy: -41.343 where: short stacking energy: -16.706 Base-Backbone interact. energy: -0.116 local terms energy: -46.145010 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: 4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -192.388286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.388286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.388286 (E_RNA) where: Base-Base interactions energy: -111.182 where: short stacking energy: -47.957 Base-Backbone interact. energy: -0.352 local terms energy: -80.854579 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (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: 0.950000 Total energy: -175.339107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.339107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.339107 (E_RNA) where: Base-Base interactions energy: -105.803 where: short stacking energy: -53.481 Base-Backbone interact. energy: -0.210 local terms energy: -69.326332 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -11.677 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -150.171558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.171558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.171558 (E_RNA) where: Base-Base interactions energy: -81.192 where: short stacking energy: -47.163 Base-Backbone interact. energy: -0.058 local terms energy: -68.921437 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -8.387 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 0.000 (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: 8 Temperature: 1.050000 Total energy: -111.867140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.867140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.867140 (E_RNA) where: Base-Base interactions energy: -55.361 where: short stacking energy: -31.748 Base-Backbone interact. energy: -0.303 local terms energy: -56.203959 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -4.542 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: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -154.064683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.064683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.064683 (E_RNA) where: Base-Base interactions energy: -85.774 where: short stacking energy: -37.366 Base-Backbone interact. energy: -0.046 local terms energy: -68.244578 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -149.766235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.766235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.766235 (E_RNA) where: Base-Base interactions energy: -94.448 where: short stacking energy: -47.634 Base-Backbone interact. energy: 0.270 local terms energy: -55.587613 where: bonds (distance) C4'-P energy: -5.952 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -120.548124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.548124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.548124 (E_RNA) where: Base-Base interactions energy: -62.639 where: short stacking energy: -27.357 Base-Backbone interact. energy: -0.219 local terms energy: -57.691030 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -92.315043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.315043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.315043 (E_RNA) where: Base-Base interactions energy: -40.466 where: short stacking energy: -33.727 Base-Backbone interact. energy: 1.483 local terms energy: -53.331792 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -10.526 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -124.918718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.918718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.918718 (E_RNA) where: Base-Base interactions energy: -73.626 where: short stacking energy: -31.155 Base-Backbone interact. energy: 2.150 local terms energy: -53.442804 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -1.506 tors. eta vs tors. theta energy: -3.912 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -98.644943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.644943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.644943 (E_RNA) where: Base-Base interactions energy: -37.425 where: short stacking energy: -29.942 Base-Backbone interact. energy: 0.114 local terms energy: -61.333553 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -189.112150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.112150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.112150 (E_RNA) where: Base-Base interactions energy: -120.495 where: short stacking energy: -53.218 Base-Backbone interact. energy: -0.444 local terms energy: -68.173574 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (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: 0.950000 Total energy: -172.461355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.461355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.461355 (E_RNA) where: Base-Base interactions energy: -107.084 where: short stacking energy: -53.330 Base-Backbone interact. energy: -0.140 local terms energy: -65.237010 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (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: 9 Temperature: 1.000000 Total energy: -151.606228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.606228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.606228 (E_RNA) where: Base-Base interactions energy: -93.114 where: short stacking energy: -43.880 Base-Backbone interact. energy: -0.216 local terms energy: -58.275760 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -157.120408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.120408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.120408 (E_RNA) where: Base-Base interactions energy: -90.512 where: short stacking energy: -52.117 Base-Backbone interact. energy: -0.210 local terms energy: -66.398725 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (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: 9 Temperature: 1.100000 Total energy: -100.934127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.934127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.934127 (E_RNA) where: Base-Base interactions energy: -35.919 where: short stacking energy: -35.919 Base-Backbone interact. energy: -0.111 local terms energy: -64.904031 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -168.792914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.792914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.792914 (E_RNA) where: Base-Base interactions energy: -108.830 where: short stacking energy: -38.467 Base-Backbone interact. energy: -0.010 local terms energy: -59.952525 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -9.685 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -106.625897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.625897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.625897 (E_RNA) where: Base-Base interactions energy: -36.292 where: short stacking energy: -33.093 Base-Backbone interact. energy: -0.120 local terms energy: -70.214513 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -109.836795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.836795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.836795 (E_RNA) where: Base-Base interactions energy: -62.263 where: short stacking energy: -30.408 Base-Backbone interact. energy: 0.214 local terms energy: -47.788713 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -6.696 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -94.095084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.095084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.095084 (E_RNA) where: Base-Base interactions energy: -34.296 where: short stacking energy: -30.932 Base-Backbone interact. energy: -0.014 local terms energy: -59.785787 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -79.498619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.498619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.498619 (E_RNA) where: Base-Base interactions energy: -28.151 where: short stacking energy: -21.185 Base-Backbone interact. energy: -0.004 local terms energy: -51.343876 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: 1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -187.459720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.459720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.459720 (E_RNA) where: Base-Base interactions energy: -117.658 where: short stacking energy: -51.123 Base-Backbone interact. energy: -0.408 local terms energy: -69.394397 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -178.864189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.864189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.864189 (E_RNA) where: Base-Base interactions energy: -108.688 where: short stacking energy: -46.267 Base-Backbone interact. energy: -0.522 local terms energy: -69.653882 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -156.474073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.474073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.474073 (E_RNA) where: Base-Base interactions energy: -87.534 where: short stacking energy: -44.036 Base-Backbone interact. energy: -2.349 local terms energy: -66.590146 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -126.606672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.606672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.606672 (E_RNA) where: Base-Base interactions energy: -61.656 where: short stacking energy: -43.949 Base-Backbone interact. energy: -0.180 local terms energy: -64.770459 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -196.695614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.695614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.695614 (E_RNA) where: Base-Base interactions energy: -119.279 where: short stacking energy: -53.378 Base-Backbone interact. energy: -0.539 local terms energy: -76.877759 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -102.526940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.526940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.526940 (E_RNA) where: Base-Base interactions energy: -43.915 where: short stacking energy: -26.656 Base-Backbone interact. energy: 0.210 local terms energy: -58.822082 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: 0.399 Dist. restrs. and SS energy: 0.000 (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: 10 Temperature: 1.200000 Total energy: -95.342112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.342112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.342112 (E_RNA) where: Base-Base interactions energy: -35.793 where: short stacking energy: -28.291 Base-Backbone interact. energy: -0.269 local terms energy: -59.279348 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -3.619 tors. eta vs tors. theta energy: -0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -100.602337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.602337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.602337 (E_RNA) where: Base-Base interactions energy: -36.831 where: short stacking energy: -36.661 Base-Backbone interact. energy: -0.005 local terms energy: -63.766346 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -5.978 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -133.629486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.629486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.629486 (E_RNA) where: Base-Base interactions energy: -81.539 where: short stacking energy: -36.077 Base-Backbone interact. energy: -0.112 local terms energy: -51.978941 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -84.986113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.986113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.986113 (E_RNA) where: Base-Base interactions energy: -34.619 where: short stacking energy: -24.231 Base-Backbone interact. energy: -0.134 local terms energy: -50.233264 where: bonds (distance) C4'-P energy: -6.351 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -192.261602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.261602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.261602 (E_RNA) where: Base-Base interactions energy: -121.015 where: short stacking energy: -59.983 Base-Backbone interact. energy: -0.126 local terms energy: -71.120394 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -195.347552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.347552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.347552 (E_RNA) where: Base-Base interactions energy: -129.092 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.513 local terms energy: -65.743465 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -172.667580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.667580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.667580 (E_RNA) where: Base-Base interactions energy: -97.529 where: short stacking energy: -53.791 Base-Backbone interact. energy: -0.478 local terms energy: -74.660748 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -12.982 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: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -179.965843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.965843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.965843 (E_RNA) where: Base-Base interactions energy: -115.693 where: short stacking energy: -53.426 Base-Backbone interact. energy: -0.459 local terms energy: -63.813198 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -123.482957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.482957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.482957 (E_RNA) where: Base-Base interactions energy: -61.236 where: short stacking energy: -44.645 Base-Backbone interact. energy: -0.336 local terms energy: -61.910644 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -6.394 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: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -113.822574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.822574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.822574 (E_RNA) where: Base-Base interactions energy: -46.708 where: short stacking energy: -29.621 Base-Backbone interact. energy: -0.339 local terms energy: -66.775196 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -90.531448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.531448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.531448 (E_RNA) where: Base-Base interactions energy: -36.561 where: short stacking energy: -33.861 Base-Backbone interact. energy: -0.136 local terms energy: -53.835395 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -8.650 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: 1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -85.541859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.541859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.541859 (E_RNA) where: Base-Base interactions energy: -37.715 where: short stacking energy: -26.220 Base-Backbone interact. energy: 2.029 local terms energy: -49.855731 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: 1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -86.867935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.867935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.867935 (E_RNA) where: Base-Base interactions energy: -22.333 where: short stacking energy: -22.333 Base-Backbone interact. energy: -2.565 local terms energy: -61.970085 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -85.703225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.703225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.703225 (E_RNA) where: Base-Base interactions energy: -44.314 where: short stacking energy: -25.874 Base-Backbone interact. energy: -0.382 local terms energy: -41.006520 where: bonds (distance) C4'-P energy: -6.267 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (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: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -192.757790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.757790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.757790 (E_RNA) where: Base-Base interactions energy: -119.344 where: short stacking energy: -54.756 Base-Backbone interact. energy: -1.621 local terms energy: -71.793547 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -162.286722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.286722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.286722 (E_RNA) where: Base-Base interactions energy: -101.637 where: short stacking energy: -34.727 Base-Backbone interact. energy: -0.521 local terms energy: -60.128058 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -200.810877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.810877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.810877 (E_RNA) where: Base-Base interactions energy: -121.745 where: short stacking energy: -63.633 Base-Backbone interact. energy: -1.220 local terms energy: -77.845933 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -166.642783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.642783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.642783 (E_RNA) where: Base-Base interactions energy: -94.858 where: short stacking energy: -50.037 Base-Backbone interact. energy: -0.085 local terms energy: -71.699959 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -10.548 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.100000 Total energy: -126.551369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.551369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.551369 (E_RNA) where: Base-Base interactions energy: -66.417 where: short stacking energy: -44.600 Base-Backbone interact. energy: 0.338 local terms energy: -60.472876 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -111.514880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.514880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.514880 (E_RNA) where: Base-Base interactions energy: -51.695 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.970 local terms energy: -58.849549 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.200000 Total energy: -86.653094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.653094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.653094 (E_RNA) where: Base-Base interactions energy: -40.624 where: short stacking energy: -24.559 Base-Backbone interact. energy: -0.161 local terms energy: -45.868333 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -2.574 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -85.914942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.914942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.914942 (E_RNA) where: Base-Base interactions energy: -34.525 where: short stacking energy: -34.525 Base-Backbone interact. energy: -0.094 local terms energy: -51.296021 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -79.744835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.744835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.744835 (E_RNA) where: Base-Base interactions energy: -27.065 where: short stacking energy: -26.990 Base-Backbone interact. energy: -0.197 local terms energy: -52.482229 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -77.143820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.143820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.143820 (E_RNA) where: Base-Base interactions energy: -26.544 where: short stacking energy: -25.454 Base-Backbone interact. energy: 1.357 local terms energy: -51.957189 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -188.459939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.459939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.459939 (E_RNA) where: Base-Base interactions energy: -120.770 where: short stacking energy: -51.672 Base-Backbone interact. energy: -0.246 local terms energy: -67.444782 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -6.497 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -201.114975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.114975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.114975 (E_RNA) where: Base-Base interactions energy: -117.990 where: short stacking energy: -74.247 Base-Backbone interact. energy: -0.002 local terms energy: -83.122625 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -176.797732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.797732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.797732 (E_RNA) where: Base-Base interactions energy: -103.229 where: short stacking energy: -51.430 Base-Backbone interact. energy: -0.639 local terms energy: -72.929642 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.050000 Total energy: -189.321199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.321199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.321199 (E_RNA) where: Base-Base interactions energy: -119.402 where: short stacking energy: -59.920 Base-Backbone interact. energy: 0.334 local terms energy: -70.253138 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.100000 Total energy: -126.608952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.608952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.608952 (E_RNA) where: Base-Base interactions energy: -73.398 where: short stacking energy: -41.199 Base-Backbone interact. energy: -0.042 local terms energy: -53.168754 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -8.047 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: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -99.618498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.618498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.618498 (E_RNA) where: Base-Base interactions energy: -28.285 where: short stacking energy: -28.285 Base-Backbone interact. energy: -0.043 local terms energy: -71.290392 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.200000 Total energy: -103.454727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.454727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.454727 (E_RNA) where: Base-Base interactions energy: -40.684 where: short stacking energy: -40.684 Base-Backbone interact. energy: -0.088 local terms energy: -62.682320 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -85.031819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.031819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.031819 (E_RNA) where: Base-Base interactions energy: -28.685 where: short stacking energy: -24.117 Base-Backbone interact. energy: -0.108 local terms energy: -56.239237 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -81.573281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.573281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.573281 (E_RNA) where: Base-Base interactions energy: -24.076 where: short stacking energy: -24.028 Base-Backbone interact. energy: -0.130 local terms energy: -57.367303 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -1.789 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -83.904787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.904787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.904787 (E_RNA) where: Base-Base interactions energy: -34.287 where: short stacking energy: -34.287 Base-Backbone interact. energy: -0.061 local terms energy: -49.557088 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -10.720 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -206.838936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.838936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.838936 (E_RNA) where: Base-Base interactions energy: -120.349 where: short stacking energy: -69.956 Base-Backbone interact. energy: -0.138 local terms energy: -86.351727 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -189.334529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.334529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.334529 (E_RNA) where: Base-Base interactions energy: -116.752 where: short stacking energy: -40.184 Base-Backbone interact. energy: -0.389 local terms energy: -72.193171 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -177.863853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.863853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.863853 (E_RNA) where: Base-Base interactions energy: -110.628 where: short stacking energy: -51.467 Base-Backbone interact. energy: -0.343 local terms energy: -66.892450 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -166.283813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.283813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.283813 (E_RNA) where: Base-Base interactions energy: -99.115 where: short stacking energy: -47.260 Base-Backbone interact. energy: 0.132 local terms energy: -67.301481 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 1.100000 Total energy: -124.448622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.448622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.448622 (E_RNA) where: Base-Base interactions energy: -61.087 where: short stacking energy: -46.234 Base-Backbone interact. energy: 0.899 local terms energy: -64.260327 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -123.043320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.043320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.043320 (E_RNA) where: Base-Base interactions energy: -69.684 where: short stacking energy: -40.246 Base-Backbone interact. energy: -0.073 local terms energy: -53.286520 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -104.877605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.877605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.877605 (E_RNA) where: Base-Base interactions energy: -48.473 where: short stacking energy: -32.911 Base-Backbone interact. energy: -0.680 local terms energy: -55.724177 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -3.858 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: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -86.730348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.730348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.730348 (E_RNA) where: Base-Base interactions energy: -30.295 where: short stacking energy: -29.470 Base-Backbone interact. energy: -0.257 local terms energy: -56.178815 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -91.010393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.010393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.010393 (E_RNA) where: Base-Base interactions energy: -44.848 where: short stacking energy: -23.012 Base-Backbone interact. energy: 2.005 local terms energy: -48.166853 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: 1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -82.468842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.468842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.468842 (E_RNA) where: Base-Base interactions energy: -26.450 where: short stacking energy: -26.450 Base-Backbone interact. energy: -0.253 local terms energy: -55.766052 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -206.564320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.564320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.564320 (E_RNA) where: Base-Base interactions energy: -128.722 where: short stacking energy: -63.736 Base-Backbone interact. energy: -0.073 local terms energy: -77.769056 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -206.535129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.535129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.535129 (E_RNA) where: Base-Base interactions energy: -125.143 where: short stacking energy: -60.762 Base-Backbone interact. energy: -1.807 local terms energy: -79.584445 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.000 (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: 15 Temperature: 1.000000 Total energy: -175.468465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.468465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.468465 (E_RNA) where: Base-Base interactions energy: -122.254 where: short stacking energy: -38.737 Base-Backbone interact. energy: 0.431 local terms energy: -53.644752 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -7.960 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -171.176230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.176230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.176230 (E_RNA) where: Base-Base interactions energy: -100.732 where: short stacking energy: -43.988 Base-Backbone interact. energy: -1.173 local terms energy: -69.271175 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -107.648591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.648591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.648591 (E_RNA) where: Base-Base interactions energy: -44.482 where: short stacking energy: -28.709 Base-Backbone interact. energy: 0.274 local terms energy: -63.439909 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -104.187355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.187355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187355 (E_RNA) where: Base-Base interactions energy: -43.568 where: short stacking energy: -37.062 Base-Backbone interact. energy: 0.069 local terms energy: -60.687784 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -7.854 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: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -125.085298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.085298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.085298 (E_RNA) where: Base-Base interactions energy: -74.649 where: short stacking energy: -35.905 Base-Backbone interact. energy: -0.191 local terms energy: -50.245688 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -103.678197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.678197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.678197 (E_RNA) where: Base-Base interactions energy: -53.109 where: short stacking energy: -30.860 Base-Backbone interact. energy: 2.001 local terms energy: -52.569710 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -7.040 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -80.938720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.938720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.938720 (E_RNA) where: Base-Base interactions energy: -32.042 where: short stacking energy: -24.957 Base-Backbone interact. energy: -0.228 local terms energy: -48.669467 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -2.582 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -83.787690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.787690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.787690 (E_RNA) where: Base-Base interactions energy: -48.010 where: short stacking energy: -22.501 Base-Backbone interact. energy: -0.427 local terms energy: -35.350514 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -4.147 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: 3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -217.255255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.255255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.255255 (E_RNA) where: Base-Base interactions energy: -127.902 where: short stacking energy: -69.522 Base-Backbone interact. energy: -0.412 local terms energy: -88.941933 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -183.377129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.377129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.377129 (E_RNA) where: Base-Base interactions energy: -114.366 where: short stacking energy: -55.960 Base-Backbone interact. energy: -1.166 local terms energy: -67.844613 where: bonds (distance) C4'-P energy: -10.723 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.000000 Total energy: -164.144006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.144006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.144006 (E_RNA) where: Base-Base interactions energy: -86.478 where: short stacking energy: -44.735 Base-Backbone interact. energy: -0.406 local terms energy: -77.260147 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -148.667006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.667006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.667006 (E_RNA) where: Base-Base interactions energy: -79.622 where: short stacking energy: -46.491 Base-Backbone interact. energy: -0.328 local terms energy: -68.716521 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -105.011019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.011019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.011019 (E_RNA) where: Base-Base interactions energy: -52.690 where: short stacking energy: -30.514 Base-Backbone interact. energy: -0.194 local terms energy: -52.127361 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -111.358579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.358579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.358579 (E_RNA) where: Base-Base interactions energy: -51.389 where: short stacking energy: -46.059 Base-Backbone interact. energy: -0.041 local terms energy: -59.928562 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.200000 Total energy: -95.499087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.499087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.499087 (E_RNA) where: Base-Base interactions energy: -39.721 where: short stacking energy: -39.683 Base-Backbone interact. energy: -0.149 local terms energy: -55.629657 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -88.249797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.249797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.249797 (E_RNA) where: Base-Base interactions energy: -34.755 where: short stacking energy: -14.150 Base-Backbone interact. energy: 0.541 local terms energy: -54.035505 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -7.976 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -104.191557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.191557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.191557 (E_RNA) where: Base-Base interactions energy: -55.066 where: short stacking energy: -25.208 Base-Backbone interact. energy: -0.264 local terms energy: -48.861941 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -10.705 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -72.090079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.090079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.090079 (E_RNA) where: Base-Base interactions energy: -29.172 where: short stacking energy: -19.581 Base-Backbone interact. energy: 0.088 local terms energy: -43.006757 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -2.111 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -210.283788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.283788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.283788 (E_RNA) where: Base-Base interactions energy: -131.468 where: short stacking energy: -64.897 Base-Backbone interact. energy: -1.040 local terms energy: -77.775294 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (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: 17 Temperature: 0.950000 Total energy: -179.159430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.159430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.159430 (E_RNA) where: Base-Base interactions energy: -114.787 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.531 local terms energy: -63.842135 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.000 (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: 17 Temperature: 1.000000 Total energy: -156.782657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.782657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.782657 (E_RNA) where: Base-Base interactions energy: -87.300 where: short stacking energy: -44.682 Base-Backbone interact. energy: -0.680 local terms energy: -68.802290 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -176.531992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.531992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.531992 (E_RNA) where: Base-Base interactions energy: -103.898 where: short stacking energy: -61.722 Base-Backbone interact. energy: -0.174 local terms energy: -72.459473 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -101.742803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.742803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.742803 (E_RNA) where: Base-Base interactions energy: -48.656 where: short stacking energy: -27.848 Base-Backbone interact. energy: -1.028 local terms energy: -52.058912 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -2.417 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: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -119.000156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.000156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.000156 (E_RNA) where: Base-Base interactions energy: -71.230 where: short stacking energy: -33.410 Base-Backbone interact. energy: -0.370 local terms energy: -47.400569 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -95.761561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.761561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.761561 (E_RNA) where: Base-Base interactions energy: -40.283 where: short stacking energy: -20.381 Base-Backbone interact. energy: 0.416 local terms energy: -55.894569 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: 2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -89.728901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.728901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.728901 (E_RNA) where: Base-Base interactions energy: -40.581 where: short stacking energy: -18.414 Base-Backbone interact. energy: -0.036 local terms energy: -49.112023 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: 4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -80.625593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.625593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.625593 (E_RNA) where: Base-Base interactions energy: -30.275 where: short stacking energy: -23.342 Base-Backbone interact. energy: -0.174 local terms energy: -50.176469 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -83.549560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.549560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.549560 (E_RNA) where: Base-Base interactions energy: -38.020 where: short stacking energy: -35.596 Base-Backbone interact. energy: -0.103 local terms energy: -45.426088 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -194.651660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.651660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.651660 (E_RNA) where: Base-Base interactions energy: -123.687 where: short stacking energy: -44.966 Base-Backbone interact. energy: -0.974 local terms energy: -69.990531 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 0.950000 Total energy: -204.649637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.649637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.649637 (E_RNA) where: Base-Base interactions energy: -126.563 where: short stacking energy: -69.413 Base-Backbone interact. energy: -0.180 local terms energy: -77.906769 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.000000 Total energy: -172.512541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.512541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.512541 (E_RNA) where: Base-Base interactions energy: -99.006 where: short stacking energy: -43.548 Base-Backbone interact. energy: -0.114 local terms energy: -73.393199 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -143.936227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.936227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.936227 (E_RNA) where: Base-Base interactions energy: -90.277 where: short stacking energy: -45.817 Base-Backbone interact. energy: -0.599 local terms energy: -53.059590 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -8.667 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -120.697001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.697001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.697001 (E_RNA) where: Base-Base interactions energy: -61.777 where: short stacking energy: -41.980 Base-Backbone interact. energy: -0.034 local terms energy: -58.886604 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.150000 Total energy: -121.174469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.174469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.174469 (E_RNA) where: Base-Base interactions energy: -59.258 where: short stacking energy: -34.027 Base-Backbone interact. energy: -0.185 local terms energy: -61.731679 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -118.082879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.082879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.082879 (E_RNA) where: Base-Base interactions energy: -50.536 where: short stacking energy: -35.880 Base-Backbone interact. energy: -0.968 local terms energy: -66.578689 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -93.749352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.749352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.749352 (E_RNA) where: Base-Base interactions energy: -45.361 where: short stacking energy: -24.162 Base-Backbone interact. energy: -1.149 local terms energy: -47.239385 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.300000 Total energy: -82.943954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.943954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.943954 (E_RNA) where: Base-Base interactions energy: -30.648 where: short stacking energy: -16.756 Base-Backbone interact. energy: -0.279 local terms energy: -52.017131 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: 2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -86.182851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.182851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.182851 (E_RNA) where: Base-Base interactions energy: -37.081 where: short stacking energy: -30.964 Base-Backbone interact. energy: -0.251 local terms energy: -48.850407 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (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: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -201.334171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.334171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.334171 (E_RNA) where: Base-Base interactions energy: -133.799 where: short stacking energy: -51.422 Base-Backbone interact. energy: -0.479 local terms energy: -67.056528 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 0.950000 Total energy: -202.253618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.253618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.253618 (E_RNA) where: Base-Base interactions energy: -120.799 where: short stacking energy: -61.818 Base-Backbone interact. energy: -0.562 local terms energy: -80.892478 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -173.299986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.299986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.299986 (E_RNA) where: Base-Base interactions energy: -98.102 where: short stacking energy: -42.466 Base-Backbone interact. energy: -0.952 local terms energy: -74.245763 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -132.508481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.508481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.508481 (E_RNA) where: Base-Base interactions energy: -72.150 where: short stacking energy: -56.629 Base-Backbone interact. energy: -0.262 local terms energy: -60.096525 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -110.096588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.096588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.096588 (E_RNA) where: Base-Base interactions energy: -37.332 where: short stacking energy: -37.332 Base-Backbone interact. energy: -0.249 local terms energy: -72.516190 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.150000 Total energy: -107.254295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.254295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.254295 (E_RNA) where: Base-Base interactions energy: -61.170 where: short stacking energy: -37.572 Base-Backbone interact. energy: -0.161 local terms energy: -45.923334 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -2.909 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 1.200000 Total energy: -99.294429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.294429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.294429 (E_RNA) where: Base-Base interactions energy: -41.057 where: short stacking energy: -35.751 Base-Backbone interact. energy: -0.255 local terms energy: -57.982564 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -109.150787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.150787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.150787 (E_RNA) where: Base-Base interactions energy: -55.066 where: short stacking energy: -28.866 Base-Backbone interact. energy: 2.572 local terms energy: -56.656183 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -90.224854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.224854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.224854 (E_RNA) where: Base-Base interactions energy: -34.374 where: short stacking energy: -16.564 Base-Backbone interact. energy: -0.390 local terms energy: -55.461120 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -4.840 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -78.678087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.678087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.678087 (E_RNA) where: Base-Base interactions energy: -29.799 where: short stacking energy: -16.508 Base-Backbone interact. energy: -0.067 local terms energy: -48.812266 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -9.357 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: 0.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -214.400768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.400768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.400768 (E_RNA) where: Base-Base interactions energy: -129.056 where: short stacking energy: -73.131 Base-Backbone interact. energy: -3.887 local terms energy: -81.457017 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -185.714745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.714745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.714745 (E_RNA) where: Base-Base interactions energy: -124.627 where: short stacking energy: -57.115 Base-Backbone interact. energy: -0.646 local terms energy: -60.440907 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -198.740785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.740785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.740785 (E_RNA) where: Base-Base interactions energy: -121.974 where: short stacking energy: -54.693 Base-Backbone interact. energy: -0.569 local terms energy: -76.197229 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.050000 Total energy: -138.835589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.835589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.835589 (E_RNA) where: Base-Base interactions energy: -84.361 where: short stacking energy: -39.551 Base-Backbone interact. energy: -1.281 local terms energy: -53.193466 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.100000 Total energy: -102.486095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.486095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.486095 (E_RNA) where: Base-Base interactions energy: -41.242 where: short stacking energy: -37.616 Base-Backbone interact. energy: -0.070 local terms energy: -61.174005 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -108.916163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.916163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.916163 (E_RNA) where: Base-Base interactions energy: -53.635 where: short stacking energy: -34.863 Base-Backbone interact. energy: -0.210 local terms energy: -55.071304 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.200000 Total energy: -93.596403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.596403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.596403 (E_RNA) where: Base-Base interactions energy: -39.967 where: short stacking energy: -23.487 Base-Backbone interact. energy: -1.172 local terms energy: -52.457713 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -10.349 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -86.634830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.634830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.634830 (E_RNA) where: Base-Base interactions energy: -29.071 where: short stacking energy: -23.274 Base-Backbone interact. energy: -0.112 local terms energy: -57.451891 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -11.066 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -128.585270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.585270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.585270 (E_RNA) where: Base-Base interactions energy: -71.621 where: short stacking energy: -37.057 Base-Backbone interact. energy: -0.536 local terms energy: -56.428675 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -79.700691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.700691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.700691 (E_RNA) where: Base-Base interactions energy: -40.814 where: short stacking energy: -37.449 Base-Backbone interact. energy: 0.255 local terms energy: -39.142003 where: bonds (distance) C4'-P energy: -3.440 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -4.490 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -220.720293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.720293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.720293 (E_RNA) where: Base-Base interactions energy: -138.786 where: short stacking energy: -67.026 Base-Backbone interact. energy: -1.145 local terms energy: -80.789360 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -17.504 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: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -207.055738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.055738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.055738 (E_RNA) where: Base-Base interactions energy: -125.778 where: short stacking energy: -60.060 Base-Backbone interact. energy: -1.394 local terms energy: -79.883886 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.000000 Total energy: -192.059937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.059937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.059937 (E_RNA) where: Base-Base interactions energy: -129.545 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.220 local terms energy: -62.294918 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -15.147 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.050000 Total energy: -118.081930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.081930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.081930 (E_RNA) where: Base-Base interactions energy: -53.138 where: short stacking energy: -41.572 Base-Backbone interact. energy: -0.048 local terms energy: -64.895685 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.100000 Total energy: -103.834248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.834248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.834248 (E_RNA) where: Base-Base interactions energy: -39.252 where: short stacking energy: -38.206 Base-Backbone interact. energy: -1.522 local terms energy: -63.060363 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.150000 Total energy: -117.657441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.657441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.657441 (E_RNA) where: Base-Base interactions energy: -61.354 where: short stacking energy: -41.910 Base-Backbone interact. energy: 2.446 local terms energy: -58.749593 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -99.559509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.559509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.559509 (E_RNA) where: Base-Base interactions energy: -34.955 where: short stacking energy: -34.955 Base-Backbone interact. energy: -0.182 local terms energy: -64.422144 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -94.831958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.831958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.831958 (E_RNA) where: Base-Base interactions energy: -32.443 where: short stacking energy: -32.443 Base-Backbone interact. energy: -0.013 local terms energy: -62.375359 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -5.214 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: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -85.446828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.446828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.446828 (E_RNA) where: Base-Base interactions energy: -28.490 where: short stacking energy: -28.490 Base-Backbone interact. energy: -0.045 local terms energy: -56.911998 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -9.978 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -80.223595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.223595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.223595 (E_RNA) where: Base-Base interactions energy: -35.792 where: short stacking energy: -21.269 Base-Backbone interact. energy: -0.172 local terms energy: -44.260253 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -9.044 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -209.595040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.595040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.595040 (E_RNA) where: Base-Base interactions energy: -133.408 where: short stacking energy: -68.288 Base-Backbone interact. energy: -0.091 local terms energy: -76.095802 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -20.758 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -211.001969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.001969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.001969 (E_RNA) where: Base-Base interactions energy: -138.578 where: short stacking energy: -63.256 Base-Backbone interact. energy: 0.095 local terms energy: -72.519583 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -187.259215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.259215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.259215 (E_RNA) where: Base-Base interactions energy: -114.231 where: short stacking energy: -59.177 Base-Backbone interact. energy: -0.279 local terms energy: -72.748872 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -125.378517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.378517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.378517 (E_RNA) where: Base-Base interactions energy: -69.724 where: short stacking energy: -29.549 Base-Backbone interact. energy: -0.220 local terms energy: -55.434088 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -109.503622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.503622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.503622 (E_RNA) where: Base-Base interactions energy: -52.435 where: short stacking energy: -41.351 Base-Backbone interact. energy: -0.135 local terms energy: -56.934325 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -9.407 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -98.251737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.251737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.251737 (E_RNA) where: Base-Base interactions energy: -45.175 where: short stacking energy: -32.981 Base-Backbone interact. energy: -0.619 local terms energy: -52.457589 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: 0.399 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.200000 Total energy: -115.253141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.253141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.253141 (E_RNA) where: Base-Base interactions energy: -61.797 where: short stacking energy: -32.501 Base-Backbone interact. energy: -0.242 local terms energy: -53.214120 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: 2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -111.923021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.923021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.923021 (E_RNA) where: Base-Base interactions energy: -48.958 where: short stacking energy: -36.182 Base-Backbone interact. energy: -0.170 local terms energy: -62.794962 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -85.884600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.884600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.884600 (E_RNA) where: Base-Base interactions energy: -33.860 where: short stacking energy: -15.603 Base-Backbone interact. energy: 0.731 local terms energy: -52.755845 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -9.654 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -87.647987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.647987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.647987 (E_RNA) where: Base-Base interactions energy: -46.410 where: short stacking energy: -29.229 Base-Backbone interact. energy: -0.192 local terms energy: -41.046096 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -3.907 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -214.434731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.434731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.434731 (E_RNA) where: Base-Base interactions energy: -138.068 where: short stacking energy: -65.682 Base-Backbone interact. energy: -2.277 local terms energy: -74.090272 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -198.842014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.842014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.842014 (E_RNA) where: Base-Base interactions energy: -122.173 where: short stacking energy: -61.112 Base-Backbone interact. energy: -0.006 local terms energy: -76.663224 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -201.502312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.502312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.502312 (E_RNA) where: Base-Base interactions energy: -129.305 where: short stacking energy: -45.954 Base-Backbone interact. energy: -0.925 local terms energy: -71.272515 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -165.414797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.414797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.414797 (E_RNA) where: Base-Base interactions energy: -105.712 where: short stacking energy: -44.671 Base-Backbone interact. energy: 0.669 local terms energy: -60.371564 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -2.274 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -124.105099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.105099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.105099 (E_RNA) where: Base-Base interactions energy: -62.767 where: short stacking energy: -39.356 Base-Backbone interact. energy: -0.164 local terms energy: -61.173219 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -6.181 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: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -93.695687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.695687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.695687 (E_RNA) where: Base-Base interactions energy: -31.710 where: short stacking energy: -31.710 Base-Backbone interact. energy: -0.114 local terms energy: -61.872237 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.200000 Total energy: -104.612038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.612038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.612038 (E_RNA) where: Base-Base interactions energy: -37.072 where: short stacking energy: -36.817 Base-Backbone interact. energy: -0.034 local terms energy: -67.505181 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -14.366 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -120.974635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.974635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.974635 (E_RNA) where: Base-Base interactions energy: -70.976 where: short stacking energy: -39.927 Base-Backbone interact. energy: -0.141 local terms energy: -49.858128 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -4.217 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: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -88.053226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.053226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.053226 (E_RNA) where: Base-Base interactions energy: -37.501 where: short stacking energy: -17.983 Base-Backbone interact. energy: -0.109 local terms energy: -50.443260 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -81.353006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.353006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.353006 (E_RNA) where: Base-Base interactions energy: -32.156 where: short stacking energy: -20.662 Base-Backbone interact. energy: -0.425 local terms energy: -48.771179 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -1.248 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -188.110280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.110280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.110280 (E_RNA) where: Base-Base interactions energy: -112.516 where: short stacking energy: -46.104 Base-Backbone interact. energy: -0.003 local terms energy: -75.592031 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 0.950000 Total energy: -204.492810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.492810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.492810 (E_RNA) where: Base-Base interactions energy: -126.717 where: short stacking energy: -49.024 Base-Backbone interact. energy: -0.080 local terms energy: -77.696447 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.000000 Total energy: -196.686991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.686991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.686991 (E_RNA) where: Base-Base interactions energy: -123.762 where: short stacking energy: -58.160 Base-Backbone interact. energy: 2.090 local terms energy: -75.014966 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.050000 Total energy: -169.145370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.145370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.145370 (E_RNA) where: Base-Base interactions energy: -109.304 where: short stacking energy: -48.368 Base-Backbone interact. energy: -0.363 local terms energy: -59.478340 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.100000 Total energy: -127.309668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.309668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.309668 (E_RNA) where: Base-Base interactions energy: -66.062 where: short stacking energy: -50.421 Base-Backbone interact. energy: -0.251 local terms energy: -60.996931 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -111.449567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.449567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.449567 (E_RNA) where: Base-Base interactions energy: -43.573 where: short stacking energy: -43.573 Base-Backbone interact. energy: -0.041 local terms energy: -67.835946 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -9.981 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -14.088 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -96.794835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.794835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.794835 (E_RNA) where: Base-Base interactions energy: -50.384 where: short stacking energy: -36.655 Base-Backbone interact. energy: -1.122 local terms energy: -45.289269 where: bonds (distance) C4'-P energy: -6.164 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -10.374 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: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -92.089738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.089738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.089738 (E_RNA) where: Base-Base interactions energy: -32.427 where: short stacking energy: -29.463 Base-Backbone interact. energy: -0.090 local terms energy: -59.572168 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -85.996062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.996062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.996062 (E_RNA) where: Base-Base interactions energy: -42.948 where: short stacking energy: -32.769 Base-Backbone interact. energy: -0.335 local terms energy: -42.712990 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -7.237 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -4.394 tors. eta vs tors. theta energy: -6.566 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: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -73.368708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.368708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.368708 (E_RNA) where: Base-Base interactions energy: -23.943 where: short stacking energy: -22.391 Base-Backbone interact. energy: -0.431 local terms energy: -48.994614 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -198.861408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.861408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.861408 (E_RNA) where: Base-Base interactions energy: -119.774 where: short stacking energy: -64.519 Base-Backbone interact. energy: -0.446 local terms energy: -78.641665 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -219.185707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.185707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.185707 (E_RNA) where: Base-Base interactions energy: -144.900 where: short stacking energy: -55.575 Base-Backbone interact. energy: -0.808 local terms energy: -73.477777 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -202.248362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.248362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.248362 (E_RNA) where: Base-Base interactions energy: -122.851 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.442 local terms energy: -78.955729 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -148.717051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.717051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.717051 (E_RNA) where: Base-Base interactions energy: -80.226 where: short stacking energy: -50.000 Base-Backbone interact. energy: -1.364 local terms energy: -67.127311 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 1.100000 Total energy: -101.602135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.602135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.602135 (E_RNA) where: Base-Base interactions energy: -40.453 where: short stacking energy: -38.060 Base-Backbone interact. energy: -0.083 local terms energy: -61.066102 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -137.570315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.570315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.570315 (E_RNA) where: Base-Base interactions energy: -80.017 where: short stacking energy: -30.643 Base-Backbone interact. energy: -0.326 local terms energy: -57.227291 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 1.200000 Total energy: -136.656713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.656713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.656713 (E_RNA) where: Base-Base interactions energy: -65.341 where: short stacking energy: -42.022 Base-Backbone interact. energy: -0.035 local terms energy: -71.280952 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -100.927390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.927390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.927390 (E_RNA) where: Base-Base interactions energy: -31.893 where: short stacking energy: -31.893 Base-Backbone interact. energy: -0.030 local terms energy: -69.004150 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -10.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -105.857913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.857913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.857913 (E_RNA) where: Base-Base interactions energy: -48.510 where: short stacking energy: -37.500 Base-Backbone interact. energy: 0.134 local terms energy: -57.481098 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -75.242241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.242241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.242241 (E_RNA) where: Base-Base interactions energy: -22.353 where: short stacking energy: -22.353 Base-Backbone interact. energy: -0.432 local terms energy: -52.457625 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: 0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -218.662408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.662408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.662408 (E_RNA) where: Base-Base interactions energy: -148.893 where: short stacking energy: -51.219 Base-Backbone interact. energy: -0.216 local terms energy: -69.553809 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -16.304 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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -221.568907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.568907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.568907 (E_RNA) where: Base-Base interactions energy: -156.659 where: short stacking energy: -58.427 Base-Backbone interact. energy: 0.167 local terms energy: -65.076908 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -8.885 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -196.855096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.855096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.855096 (E_RNA) where: Base-Base interactions energy: -120.780 where: short stacking energy: -49.857 Base-Backbone interact. energy: -1.277 local terms energy: -74.798250 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -16.871 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -157.150694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.150694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.150694 (E_RNA) where: Base-Base interactions energy: -95.159 where: short stacking energy: -31.119 Base-Backbone interact. energy: 0.514 local terms energy: -62.505235 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -10.119 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: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -117.900946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.900946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.900946 (E_RNA) where: Base-Base interactions energy: -65.505 where: short stacking energy: -40.901 Base-Backbone interact. energy: -0.758 local terms energy: -51.637818 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -0.615 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.150000 Total energy: -97.631150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.631150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.631150 (E_RNA) where: Base-Base interactions energy: -37.412 where: short stacking energy: -29.999 Base-Backbone interact. energy: -1.959 local terms energy: -58.260429 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -97.424463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.424463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.424463 (E_RNA) where: Base-Base interactions energy: -43.387 where: short stacking energy: -26.911 Base-Backbone interact. energy: -0.042 local terms energy: -53.995755 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -6.311 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -124.860627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.860627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.860627 (E_RNA) where: Base-Base interactions energy: -74.432 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.147 local terms energy: -50.281893 where: bonds (distance) C4'-P energy: -4.892 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -84.198829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.198829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.198829 (E_RNA) where: Base-Base interactions energy: -38.002 where: short stacking energy: -31.667 Base-Backbone interact. energy: 1.243 local terms energy: -47.439327 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: 1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -84.281806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.281806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.281806 (E_RNA) where: Base-Base interactions energy: -40.004 where: short stacking energy: -12.143 Base-Backbone interact. energy: -0.968 local terms energy: -43.310383 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -3.139 tors. eta vs tors. theta energy: 2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -223.152696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.152696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.152696 (E_RNA) where: Base-Base interactions energy: -153.284 where: short stacking energy: -53.247 Base-Backbone interact. energy: -0.399 local terms energy: -69.470666 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 0.950000 Total energy: -193.914422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.914422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.914422 (E_RNA) where: Base-Base interactions energy: -134.237 where: short stacking energy: -49.308 Base-Backbone interact. energy: -0.795 local terms energy: -58.883256 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -9.363 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -201.037911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.037911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.037911 (E_RNA) where: Base-Base interactions energy: -123.458 where: short stacking energy: -66.153 Base-Backbone interact. energy: -0.152 local terms energy: -77.428219 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.050000 Total energy: -129.922474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.922474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.922474 (E_RNA) where: Base-Base interactions energy: -65.719 where: short stacking energy: -33.669 Base-Backbone interact. energy: -0.152 local terms energy: -64.051263 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -4.077 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: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -111.390644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.390644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.390644 (E_RNA) where: Base-Base interactions energy: -48.347 where: short stacking energy: -30.386 Base-Backbone interact. energy: -0.123 local terms energy: -62.921052 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -124.891414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.891414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.891414 (E_RNA) where: Base-Base interactions energy: -68.665 where: short stacking energy: -35.993 Base-Backbone interact. energy: -0.128 local terms energy: -56.098529 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -103.752121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.752121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.752121 (E_RNA) where: Base-Base interactions energy: -51.058 where: short stacking energy: -38.728 Base-Backbone interact. energy: 0.673 local terms energy: -53.367567 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -4.656 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -84.879391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.879391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.879391 (E_RNA) where: Base-Base interactions energy: -32.811 where: short stacking energy: -13.915 Base-Backbone interact. energy: -0.190 local terms energy: -51.878612 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: 0.777 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -100.030908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030908 (E_RNA) where: Base-Base interactions energy: -43.243 where: short stacking energy: -29.308 Base-Backbone interact. energy: 0.741 local terms energy: -57.529010 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -4.674 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: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -79.331437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.331437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.331437 (E_RNA) where: Base-Base interactions energy: -22.092 where: short stacking energy: -11.908 Base-Backbone interact. energy: -0.951 local terms energy: -56.288295 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -0.185 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -212.468031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.468031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.468031 (E_RNA) where: Base-Base interactions energy: -139.665 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.879 local terms energy: -71.923704 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -185.650961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.650961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.650961 (E_RNA) where: Base-Base interactions energy: -110.925 where: short stacking energy: -53.433 Base-Backbone interact. energy: -0.079 local terms energy: -74.647355 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -12.275 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -191.401129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.401129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.401129 (E_RNA) where: Base-Base interactions energy: -113.796 where: short stacking energy: -60.974 Base-Backbone interact. energy: -0.020 local terms energy: -77.584641 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (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: 1.050000 Total energy: -126.750944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.750944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.750944 (E_RNA) where: Base-Base interactions energy: -66.926 where: short stacking energy: -40.949 Base-Backbone interact. energy: 2.131 local terms energy: -61.955637 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 1.100000 Total energy: -170.263701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.263701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.263701 (E_RNA) where: Base-Base interactions energy: -99.468 where: short stacking energy: -55.260 Base-Backbone interact. energy: -0.211 local terms energy: -70.584626 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -111.349838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.349838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.349838 (E_RNA) where: Base-Base interactions energy: -58.620 where: short stacking energy: -39.805 Base-Backbone interact. energy: -0.185 local terms energy: -52.544311 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -2.617 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 1.200000 Total energy: -95.425150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.425150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.425150 (E_RNA) where: Base-Base interactions energy: -37.882 where: short stacking energy: -28.770 Base-Backbone interact. energy: -0.226 local terms energy: -57.316675 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -102.942533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.942533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.942533 (E_RNA) where: Base-Base interactions energy: -44.842 where: short stacking energy: -28.906 Base-Backbone interact. energy: -0.055 local terms energy: -58.046238 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -81.346289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.346289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.346289 (E_RNA) where: Base-Base interactions energy: -19.854 where: short stacking energy: -13.507 Base-Backbone interact. energy: -0.071 local terms energy: -61.421851 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -76.637415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.637415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.637415 (E_RNA) where: Base-Base interactions energy: -21.988 where: short stacking energy: -21.932 Base-Backbone interact. energy: 0.988 local terms energy: -55.638101 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: 2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -225.300962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.300962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.300962 (E_RNA) where: Base-Base interactions energy: -152.179 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.587 local terms energy: -72.535034 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 0.950000 Total energy: -181.237316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.237316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.237316 (E_RNA) where: Base-Base interactions energy: -107.921 where: short stacking energy: -45.606 Base-Backbone interact. energy: -0.215 local terms energy: -73.101214 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.000000 Total energy: -187.750506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.750506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.750506 (E_RNA) where: Base-Base interactions energy: -114.896 where: short stacking energy: -52.016 Base-Backbone interact. energy: -0.097 local terms energy: -72.757486 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.050000 Total energy: -169.543970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.543970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.543970 (E_RNA) where: Base-Base interactions energy: -107.925 where: short stacking energy: -58.466 Base-Backbone interact. energy: -0.154 local terms energy: -61.465158 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -138.830918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.830918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.830918 (E_RNA) where: Base-Base interactions energy: -75.395 where: short stacking energy: -47.472 Base-Backbone interact. energy: -1.049 local terms energy: -62.386984 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.150000 Total energy: -104.094320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.094320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.094320 (E_RNA) where: Base-Base interactions energy: -47.706 where: short stacking energy: -26.865 Base-Backbone interact. energy: -0.130 local terms energy: -56.258245 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -90.107925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.107925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.107925 (E_RNA) where: Base-Base interactions energy: -31.543 where: short stacking energy: -29.613 Base-Backbone interact. energy: -0.265 local terms energy: -58.300228 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: 2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -100.938811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.938811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.938811 (E_RNA) where: Base-Base interactions energy: -48.921 where: short stacking energy: -29.211 Base-Backbone interact. energy: -0.110 local terms energy: -51.907888 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -1.131 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -85.620990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.620990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.620990 (E_RNA) where: Base-Base interactions energy: -32.151 where: short stacking energy: -29.838 Base-Backbone interact. energy: -0.256 local terms energy: -53.214518 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -89.825359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.825359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.825359 (E_RNA) where: Base-Base interactions energy: -39.107 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.273 local terms energy: -50.445569 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -3.096 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: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -232.787334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.787334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.787334 (E_RNA) where: Base-Base interactions energy: -148.304 where: short stacking energy: -57.447 Base-Backbone interact. energy: -0.956 local terms energy: -83.526819 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 0.950000 Total energy: -194.227707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.227707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.227707 (E_RNA) where: Base-Base interactions energy: -123.944 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.544 local terms energy: -69.739905 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -170.790314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.790314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.790314 (E_RNA) where: Base-Base interactions energy: -100.272 where: short stacking energy: -44.969 Base-Backbone interact. energy: -0.090 local terms energy: -70.429270 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -181.995081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.995081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.995081 (E_RNA) where: Base-Base interactions energy: -113.541 where: short stacking energy: -44.729 Base-Backbone interact. energy: 0.429 local terms energy: -68.883237 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 1.100000 Total energy: -108.508754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.508754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.508754 (E_RNA) where: Base-Base interactions energy: -49.113 where: short stacking energy: -38.582 Base-Backbone interact. energy: -0.111 local terms energy: -59.284450 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -9.845 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -122.349631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.349631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.349631 (E_RNA) where: Base-Base interactions energy: -66.610 where: short stacking energy: -49.068 Base-Backbone interact. energy: 0.628 local terms energy: -56.367425 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -9.261 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -101.183516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.183516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.183516 (E_RNA) where: Base-Base interactions energy: -51.955 where: short stacking energy: -36.420 Base-Backbone interact. energy: 0.257 local terms energy: -49.485382 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -85.083794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.083794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.083794 (E_RNA) where: Base-Base interactions energy: -30.143 where: short stacking energy: -24.267 Base-Backbone interact. energy: -1.123 local terms energy: -53.816971 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -112.630037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.630037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.630037 (E_RNA) where: Base-Base interactions energy: -62.932 where: short stacking energy: -28.797 Base-Backbone interact. energy: -0.225 local terms energy: -49.472714 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: 0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -85.330567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.330567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.330567 (E_RNA) where: Base-Base interactions energy: -28.404 where: short stacking energy: -24.707 Base-Backbone interact. energy: -0.103 local terms energy: -56.824067 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -213.979315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.979315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.979315 (E_RNA) where: Base-Base interactions energy: -137.597 where: short stacking energy: -51.194 Base-Backbone interact. energy: -0.377 local terms energy: -76.004505 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -179.893136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.893136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.893136 (E_RNA) where: Base-Base interactions energy: -111.469 where: short stacking energy: -49.815 Base-Backbone interact. energy: -0.042 local terms energy: -68.382729 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -176.462806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.462806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.462806 (E_RNA) where: Base-Base interactions energy: -104.980 where: short stacking energy: -43.880 Base-Backbone interact. energy: -0.555 local terms energy: -70.927547 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.050000 Total energy: -162.934761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.934761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.934761 (E_RNA) where: Base-Base interactions energy: -96.642 where: short stacking energy: -46.979 Base-Backbone interact. energy: -0.105 local terms energy: -66.187236 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.100000 Total energy: -102.630792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.630792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.630792 (E_RNA) where: Base-Base interactions energy: -38.700 where: short stacking energy: -33.638 Base-Backbone interact. energy: -0.162 local terms energy: -63.768605 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -5.009 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -103.001946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.001946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.001946 (E_RNA) where: Base-Base interactions energy: -45.214 where: short stacking energy: -38.302 Base-Backbone interact. energy: -0.117 local terms energy: -57.670899 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -94.091498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.091498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.091498 (E_RNA) where: Base-Base interactions energy: -41.597 where: short stacking energy: -33.824 Base-Backbone interact. energy: -0.055 local terms energy: -52.439493 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -3.135 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -86.392225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.392225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.392225 (E_RNA) where: Base-Base interactions energy: -29.091 where: short stacking energy: -29.091 Base-Backbone interact. energy: -0.228 local terms energy: -57.072345 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -84.429027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.429027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.429027 (E_RNA) where: Base-Base interactions energy: -40.242 where: short stacking energy: -30.553 Base-Backbone interact. energy: -0.021 local terms energy: -44.166304 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -8.606 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -94.799153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.799153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.799153 (E_RNA) where: Base-Base interactions energy: -50.682 where: short stacking energy: -26.424 Base-Backbone interact. energy: 1.513 local terms energy: -45.630111 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -217.751277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.751277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.751277 (E_RNA) where: Base-Base interactions energy: -142.343 where: short stacking energy: -59.672 Base-Backbone interact. energy: -0.956 local terms energy: -74.451394 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -174.329548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.329548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.329548 (E_RNA) where: Base-Base interactions energy: -108.470 where: short stacking energy: -40.555 Base-Backbone interact. energy: -0.759 local terms energy: -65.100197 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -176.929213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.929213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.929213 (E_RNA) where: Base-Base interactions energy: -114.260 where: short stacking energy: -54.243 Base-Backbone interact. energy: 0.072 local terms energy: -62.741912 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -182.118830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.118830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.118830 (E_RNA) where: Base-Base interactions energy: -123.193 where: short stacking energy: -52.038 Base-Backbone interact. energy: -0.264 local terms energy: -58.661736 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -2.410 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -121.669710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.669710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.669710 (E_RNA) where: Base-Base interactions energy: -61.641 where: short stacking energy: -30.222 Base-Backbone interact. energy: -0.449 local terms energy: -59.579365 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -3.978 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -116.648485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.648485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.648485 (E_RNA) where: Base-Base interactions energy: -62.707 where: short stacking energy: -42.717 Base-Backbone interact. energy: 0.192 local terms energy: -54.133571 where: bonds (distance) C4'-P energy: -10.391 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.200000 Total energy: -124.211650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.211650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.211650 (E_RNA) where: Base-Base interactions energy: -64.091 where: short stacking energy: -47.497 Base-Backbone interact. energy: -0.153 local terms energy: -59.966791 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -97.026774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.026774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.026774 (E_RNA) where: Base-Base interactions energy: -38.158 where: short stacking energy: -26.130 Base-Backbone interact. energy: -0.154 local terms energy: -58.714266 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -92.969533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.969533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.969533 (E_RNA) where: Base-Base interactions energy: -48.557 where: short stacking energy: -33.727 Base-Backbone interact. energy: -0.308 local terms energy: -44.104814 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -9.319 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -77.546889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.546889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.546889 (E_RNA) where: Base-Base interactions energy: -34.188 where: short stacking energy: -29.904 Base-Backbone interact. energy: -0.143 local terms energy: -43.216370 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -1.977 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -233.090128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.090128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.090128 (E_RNA) where: Base-Base interactions energy: -160.030 where: short stacking energy: -57.374 Base-Backbone interact. energy: 1.426 local terms energy: -74.486312 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 0.950000 Total energy: -177.000157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.000157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.000157 (E_RNA) where: Base-Base interactions energy: -99.049 where: short stacking energy: -53.146 Base-Backbone interact. energy: -0.069 local terms energy: -77.882052 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -162.567475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.567475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.567475 (E_RNA) where: Base-Base interactions energy: -102.930 where: short stacking energy: -44.823 Base-Backbone interact. energy: -0.378 local terms energy: -59.260040 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -179.088576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.088576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.088576 (E_RNA) where: Base-Base interactions energy: -106.263 where: short stacking energy: -49.206 Base-Backbone interact. energy: 0.467 local terms energy: -73.292527 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -11.053 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.100000 Total energy: -114.127093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.127093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.127093 (E_RNA) where: Base-Base interactions energy: -49.952 where: short stacking energy: -36.269 Base-Backbone interact. energy: -0.466 local terms energy: -63.709707 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -91.357455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.357455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.357455 (E_RNA) where: Base-Base interactions energy: -34.061 where: short stacking energy: -34.061 Base-Backbone interact. energy: -1.409 local terms energy: -55.887189 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.200000 Total energy: -89.831290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.831290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.831290 (E_RNA) where: Base-Base interactions energy: -31.214 where: short stacking energy: -31.389 Base-Backbone interact. energy: -0.303 local terms energy: -58.314675 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -129.600827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.600827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.600827 (E_RNA) where: Base-Base interactions energy: -78.387 where: short stacking energy: -49.722 Base-Backbone interact. energy: -0.085 local terms energy: -51.128803 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -83.494750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.494750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.494750 (E_RNA) where: Base-Base interactions energy: -27.585 where: short stacking energy: -26.678 Base-Backbone interact. energy: -0.086 local terms energy: -55.824154 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -73.724467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.724467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.724467 (E_RNA) where: Base-Base interactions energy: -24.090 where: short stacking energy: -20.936 Base-Backbone interact. energy: -0.122 local terms energy: -49.513130 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -234.651116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.651116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.651116 (E_RNA) where: Base-Base interactions energy: -157.013 where: short stacking energy: -54.670 Base-Backbone interact. energy: -0.115 local terms energy: -77.523221 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -187.310002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.310002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.310002 (E_RNA) where: Base-Base interactions energy: -113.701 where: short stacking energy: -49.118 Base-Backbone interact. energy: 0.442 local terms energy: -74.050610 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.000000 Total energy: -186.013655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.013655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.013655 (E_RNA) where: Base-Base interactions energy: -123.022 where: short stacking energy: -56.336 Base-Backbone interact. energy: -0.666 local terms energy: -62.325011 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.050000 Total energy: -160.950658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.950658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.950658 (E_RNA) where: Base-Base interactions energy: -94.296 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.363 local terms energy: -66.292187 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -11.555 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: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -108.779257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.779257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.779257 (E_RNA) where: Base-Base interactions energy: -43.216 where: short stacking energy: -22.256 Base-Backbone interact. energy: -1.913 local terms energy: -63.649922 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.150000 Total energy: -108.611477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.611477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.611477 (E_RNA) where: Base-Base interactions energy: -51.544 where: short stacking energy: -32.645 Base-Backbone interact. energy: -1.283 local terms energy: -55.785287 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 1.200000 Total energy: -139.994619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.994619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.994619 (E_RNA) where: Base-Base interactions energy: -83.079 where: short stacking energy: -41.716 Base-Backbone interact. energy: -0.195 local terms energy: -56.719956 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -86.924382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.924382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.924382 (E_RNA) where: Base-Base interactions energy: -26.433 where: short stacking energy: -26.280 Base-Backbone interact. energy: -0.076 local terms energy: -60.415454 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -120.287448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.287448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.287448 (E_RNA) where: Base-Base interactions energy: -65.974 where: short stacking energy: -33.322 Base-Backbone interact. energy: -0.143 local terms energy: -54.170474 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -76.844500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.844500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.844500 (E_RNA) where: Base-Base interactions energy: -20.393 where: short stacking energy: -17.189 Base-Backbone interact. energy: -0.437 local terms energy: -56.014540 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -235.958921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.958921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.958921 (E_RNA) where: Base-Base interactions energy: -163.623 where: short stacking energy: -63.896 Base-Backbone interact. energy: -0.171 local terms energy: -72.164198 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -198.652138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.652138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.652138 (E_RNA) where: Base-Base interactions energy: -118.710 where: short stacking energy: -60.345 Base-Backbone interact. energy: -0.188 local terms energy: -79.754771 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.000000 Total energy: -180.694848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.694848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.694848 (E_RNA) where: Base-Base interactions energy: -111.611 where: short stacking energy: -52.306 Base-Backbone interact. energy: -0.159 local terms energy: -68.925159 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -196.058175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.058175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.058175 (E_RNA) where: Base-Base interactions energy: -121.972 where: short stacking energy: -51.759 Base-Backbone interact. energy: 1.935 local terms energy: -76.021745 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.100000 Total energy: -109.428756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.428756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.428756 (E_RNA) where: Base-Base interactions energy: -38.561 where: short stacking energy: -38.561 Base-Backbone interact. energy: -0.118 local terms energy: -70.749491 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -10.346 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: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -107.706707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.706707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.706707 (E_RNA) where: Base-Base interactions energy: -47.329 where: short stacking energy: -26.565 Base-Backbone interact. energy: -0.173 local terms energy: -60.204523 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -134.633217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.633217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.633217 (E_RNA) where: Base-Base interactions energy: -75.038 where: short stacking energy: -54.878 Base-Backbone interact. energy: -0.092 local terms energy: -59.503331 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -121.688223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.688223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.688223 (E_RNA) where: Base-Base interactions energy: -61.793 where: short stacking energy: -31.848 Base-Backbone interact. energy: -0.331 local terms energy: -59.564761 where: bonds (distance) C4'-P energy: -9.008 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -99.073778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.073778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.073778 (E_RNA) where: Base-Base interactions energy: -42.419 where: short stacking energy: -30.606 Base-Backbone interact. energy: -0.093 local terms energy: -56.561791 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -90.600376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.600376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.600376 (E_RNA) where: Base-Base interactions energy: -32.122 where: short stacking energy: -30.870 Base-Backbone interact. energy: 0.102 local terms energy: -58.580525 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -222.029490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.029490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.029490 (E_RNA) where: Base-Base interactions energy: -150.945 where: short stacking energy: -54.107 Base-Backbone interact. energy: 0.194 local terms energy: -71.278792 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -12.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -188.136776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.136776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.136776 (E_RNA) where: Base-Base interactions energy: -124.570 where: short stacking energy: -42.633 Base-Backbone interact. energy: -0.791 local terms energy: -62.775102 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -5.490 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: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -221.373066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.373066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.373066 (E_RNA) where: Base-Base interactions energy: -154.116 where: short stacking energy: -54.557 Base-Backbone interact. energy: -1.558 local terms energy: -65.699856 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 1.050000 Total energy: -176.206001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.206001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.206001 (E_RNA) where: Base-Base interactions energy: -110.509 where: short stacking energy: -55.303 Base-Backbone interact. energy: -0.158 local terms energy: -65.539798 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -12.801 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: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -122.801664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.801664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.801664 (E_RNA) where: Base-Base interactions energy: -56.978 where: short stacking energy: -35.331 Base-Backbone interact. energy: -0.363 local terms energy: -65.460472 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -120.246154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.246154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.246154 (E_RNA) where: Base-Base interactions energy: -59.059 where: short stacking energy: -45.370 Base-Backbone interact. energy: -0.160 local terms energy: -61.027715 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -87.643515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.643515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.643515 (E_RNA) where: Base-Base interactions energy: -28.838 where: short stacking energy: -26.169 Base-Backbone interact. energy: -0.159 local terms energy: -58.646985 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -90.010566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.010566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.010566 (E_RNA) where: Base-Base interactions energy: -37.684 where: short stacking energy: -31.034 Base-Backbone interact. energy: -0.080 local terms energy: -52.246442 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -80.562813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.562813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.562813 (E_RNA) where: Base-Base interactions energy: -31.844 where: short stacking energy: -18.043 Base-Backbone interact. energy: -0.175 local terms energy: -48.543553 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -73.730749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.730749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.730749 (E_RNA) where: Base-Base interactions energy: -20.697 where: short stacking energy: -14.922 Base-Backbone interact. energy: -0.677 local terms energy: -52.357307 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: 3.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -225.630217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.630217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.630217 (E_RNA) where: Base-Base interactions energy: -147.984 where: short stacking energy: -55.349 Base-Backbone interact. energy: -0.286 local terms energy: -77.360419 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -237.512375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.512375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.512375 (E_RNA) where: Base-Base interactions energy: -172.871 where: short stacking energy: -49.499 Base-Backbone interact. energy: -0.890 local terms energy: -63.751196 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.000 (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: 1.000000 Total energy: -181.523958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.523958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.523958 (E_RNA) where: Base-Base interactions energy: -109.659 where: short stacking energy: -43.179 Base-Backbone interact. energy: -0.326 local terms energy: -71.538998 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -161.719862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.719862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.719862 (E_RNA) where: Base-Base interactions energy: -106.164 where: short stacking energy: -50.018 Base-Backbone interact. energy: 0.820 local terms energy: -56.376647 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.100000 Total energy: -111.486531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.486531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.486531 (E_RNA) where: Base-Base interactions energy: -41.066 where: short stacking energy: -28.362 Base-Backbone interact. energy: -1.021 local terms energy: -69.398895 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.150000 Total energy: -137.895680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.895680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.895680 (E_RNA) where: Base-Base interactions energy: -83.650 where: short stacking energy: -44.778 Base-Backbone interact. energy: -0.808 local terms energy: -53.438060 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -9.466 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -101.650589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.650589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.650589 (E_RNA) where: Base-Base interactions energy: -34.775 where: short stacking energy: -32.425 Base-Backbone interact. energy: -0.005 local terms energy: -66.870455 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -89.738276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.738276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.738276 (E_RNA) where: Base-Base interactions energy: -39.832 where: short stacking energy: -28.589 Base-Backbone interact. energy: -0.173 local terms energy: -49.732933 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: 1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -92.157259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.157259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.157259 (E_RNA) where: Base-Base interactions energy: -29.770 where: short stacking energy: -25.781 Base-Backbone interact. energy: -0.077 local terms energy: -62.310326 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -3.474 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -83.564136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.564136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.564136 (E_RNA) where: Base-Base interactions energy: -29.042 where: short stacking energy: -26.966 Base-Backbone interact. energy: -0.214 local terms energy: -54.307532 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -227.623654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.623654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.623654 (E_RNA) where: Base-Base interactions energy: -154.154 where: short stacking energy: -61.931 Base-Backbone interact. energy: -0.494 local terms energy: -72.975618 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -15.119 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: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -231.205177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.205177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.205177 (E_RNA) where: Base-Base interactions energy: -159.694 where: short stacking energy: -57.564 Base-Backbone interact. energy: -1.051 local terms energy: -70.460990 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -190.089919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.089919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.089919 (E_RNA) where: Base-Base interactions energy: -106.943 where: short stacking energy: -58.141 Base-Backbone interact. energy: -1.192 local terms energy: -81.954343 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -184.812331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.812331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.812331 (E_RNA) where: Base-Base interactions energy: -101.149 where: short stacking energy: -61.492 Base-Backbone interact. energy: -0.855 local terms energy: -82.809054 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.100000 Total energy: -140.819908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.819908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.819908 (E_RNA) where: Base-Base interactions energy: -77.306 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.645 local terms energy: -62.868227 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: 0.095 tors. eta vs tors. theta energy: -10.452 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -108.659364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.659364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.659364 (E_RNA) where: Base-Base interactions energy: -53.219 where: short stacking energy: -41.176 Base-Backbone interact. energy: -0.045 local terms energy: -55.395218 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -106.510942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.510942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.510942 (E_RNA) where: Base-Base interactions energy: -57.542 where: short stacking energy: -27.585 Base-Backbone interact. energy: -0.056 local terms energy: -48.912754 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -89.023943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.023943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.023943 (E_RNA) where: Base-Base interactions energy: -38.161 where: short stacking energy: -38.161 Base-Backbone interact. energy: -0.030 local terms energy: -50.833596 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -5.942 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: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -91.105199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.105199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.105199 (E_RNA) where: Base-Base interactions energy: -37.531 where: short stacking energy: -33.337 Base-Backbone interact. energy: 0.389 local terms energy: -53.963792 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -2.390 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -79.771616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.771616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.771616 (E_RNA) where: Base-Base interactions energy: -27.379 where: short stacking energy: -24.473 Base-Backbone interact. energy: -0.123 local terms energy: -52.270288 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -0.322 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: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -228.533611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.533611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.533611 (E_RNA) where: Base-Base interactions energy: -158.247 where: short stacking energy: -65.446 Base-Backbone interact. energy: -0.884 local terms energy: -69.401955 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -184.457050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.457050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.457050 (E_RNA) where: Base-Base interactions energy: -112.039 where: short stacking energy: -59.940 Base-Backbone interact. energy: -1.887 local terms energy: -70.531974 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -16.719 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -212.700977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.700977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.700977 (E_RNA) where: Base-Base interactions energy: -137.217 where: short stacking energy: -50.179 Base-Backbone interact. energy: -2.434 local terms energy: -73.050273 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -9.275 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: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -173.837484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.837484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.837484 (E_RNA) where: Base-Base interactions energy: -100.777 where: short stacking energy: -56.979 Base-Backbone interact. energy: 1.278 local terms energy: -74.338308 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.100000 Total energy: -167.167590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.167590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.167590 (E_RNA) where: Base-Base interactions energy: -103.226 where: short stacking energy: -50.331 Base-Backbone interact. energy: -0.307 local terms energy: -63.634746 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -100.749397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.749397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.749397 (E_RNA) where: Base-Base interactions energy: -43.224 where: short stacking energy: -34.019 Base-Backbone interact. energy: 0.629 local terms energy: -58.154806 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.200000 Total energy: -87.921795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.921795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.921795 (E_RNA) where: Base-Base interactions energy: -29.721 where: short stacking energy: -29.721 Base-Backbone interact. energy: -0.108 local terms energy: -58.092156 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -93.682916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.682916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.682916 (E_RNA) where: Base-Base interactions energy: -44.504 where: short stacking energy: -23.874 Base-Backbone interact. energy: -0.158 local terms energy: -49.020690 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -3.011 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -80.037095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.037095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.037095 (E_RNA) where: Base-Base interactions energy: -28.943 where: short stacking energy: -22.337 Base-Backbone interact. energy: -0.190 local terms energy: -50.904633 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -81.747668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.747668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.747668 (E_RNA) where: Base-Base interactions energy: -39.580 where: short stacking energy: -29.739 Base-Backbone interact. energy: -0.424 local terms energy: -41.742997 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -5.960 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -1.982 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: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -234.085765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.085765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.085765 (E_RNA) where: Base-Base interactions energy: -159.485 where: short stacking energy: -55.914 Base-Backbone interact. energy: -0.266 local terms energy: -74.334418 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -191.930837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.930837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.930837 (E_RNA) where: Base-Base interactions energy: -114.000 where: short stacking energy: -56.328 Base-Backbone interact. energy: -0.391 local terms energy: -77.540499 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.000000 Total energy: -202.034826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.034826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.034826 (E_RNA) where: Base-Base interactions energy: -121.246 where: short stacking energy: -62.171 Base-Backbone interact. energy: -0.021 local terms energy: -80.767885 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -185.333636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.333636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.333636 (E_RNA) where: Base-Base interactions energy: -116.702 where: short stacking energy: -46.261 Base-Backbone interact. energy: 0.849 local terms energy: -69.480587 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.100000 Total energy: -167.204328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.204328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.204328 (E_RNA) where: Base-Base interactions energy: -101.930 where: short stacking energy: -45.991 Base-Backbone interact. energy: -0.232 local terms energy: -65.042205 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -11.881 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: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -112.283347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.283347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.283347 (E_RNA) where: Base-Base interactions energy: -46.555 where: short stacking energy: -35.880 Base-Backbone interact. energy: -2.789 local terms energy: -62.939144 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.200000 Total energy: -98.461741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.461741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.461741 (E_RNA) where: Base-Base interactions energy: -44.596 where: short stacking energy: -36.297 Base-Backbone interact. energy: -0.123 local terms energy: -53.742593 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -88.633175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.633175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.633175 (E_RNA) where: Base-Base interactions energy: -40.821 where: short stacking energy: -28.066 Base-Backbone interact. energy: -0.281 local terms energy: -47.531497 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: 2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -87.034287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.034287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.034287 (E_RNA) where: Base-Base interactions energy: -35.712 where: short stacking energy: -35.712 Base-Backbone interact. energy: -0.220 local terms energy: -51.102358 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -8.600 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -79.608409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.608409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.608409 (E_RNA) where: Base-Base interactions energy: -38.552 where: short stacking energy: -20.658 Base-Backbone interact. energy: -0.416 local terms energy: -40.640982 where: bonds (distance) C4'-P energy: -10.354 bonds (distance) P-C4' energy: -11.801 flat angles C4'-P-C4' energy: -11.635 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: 0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -233.445589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.445589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.445589 (E_RNA) where: Base-Base interactions energy: -159.929 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.364 local terms energy: -73.152711 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 0.950000 Total energy: -189.498093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.498093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.498093 (E_RNA) where: Base-Base interactions energy: -116.074 where: short stacking energy: -56.163 Base-Backbone interact. energy: -0.049 local terms energy: -73.374965 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.000000 Total energy: -181.532884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.532884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.532884 (E_RNA) where: Base-Base interactions energy: -107.209 where: short stacking energy: -59.008 Base-Backbone interact. energy: -0.502 local terms energy: -73.821836 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -175.788335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.788335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.788335 (E_RNA) where: Base-Base interactions energy: -108.481 where: short stacking energy: -54.771 Base-Backbone interact. energy: -0.107 local terms energy: -67.199977 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -15.501 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -155.276997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.276997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.276997 (E_RNA) where: Base-Base interactions energy: -83.835 where: short stacking energy: -43.637 Base-Backbone interact. energy: -0.836 local terms energy: -70.605579 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.150000 Total energy: -111.706886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.706886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.706886 (E_RNA) where: Base-Base interactions energy: -37.484 where: short stacking energy: -28.600 Base-Backbone interact. energy: -0.027 local terms energy: -74.196456 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -95.405046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.405046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.405046 (E_RNA) where: Base-Base interactions energy: -30.963 where: short stacking energy: -30.963 Base-Backbone interact. energy: -0.160 local terms energy: -64.281913 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -10.888 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -87.315287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.315287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.315287 (E_RNA) where: Base-Base interactions energy: -37.509 where: short stacking energy: -23.559 Base-Backbone interact. energy: -1.147 local terms energy: -48.659074 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: 4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -80.080571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.080571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.080571 (E_RNA) where: Base-Base interactions energy: -28.157 where: short stacking energy: -21.745 Base-Backbone interact. energy: -0.873 local terms energy: -51.050823 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -10.015 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -83.367405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.367405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.367405 (E_RNA) where: Base-Base interactions energy: -34.249 where: short stacking energy: -17.650 Base-Backbone interact. energy: -0.117 local terms energy: -49.000988 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -2.682 tors. eta vs tors. theta energy: 6.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -222.600052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.600052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.600052 (E_RNA) where: Base-Base interactions energy: -146.604 where: short stacking energy: -63.118 Base-Backbone interact. energy: -0.424 local terms energy: -75.571832 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 0.950000 Total energy: -192.866745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.866745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.866745 (E_RNA) where: Base-Base interactions energy: -117.036 where: short stacking energy: -51.937 Base-Backbone interact. energy: -0.187 local terms energy: -75.643171 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -181.233599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.233599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.233599 (E_RNA) where: Base-Base interactions energy: -111.988 where: short stacking energy: -50.513 Base-Backbone interact. energy: -0.519 local terms energy: -68.726396 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -213.695219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.695219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.695219 (E_RNA) where: Base-Base interactions energy: -136.969 where: short stacking energy: -60.901 Base-Backbone interact. energy: -0.007 local terms energy: -76.718965 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -158.215455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.215455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.215455 (E_RNA) where: Base-Base interactions energy: -97.143 where: short stacking energy: -38.257 Base-Backbone interact. energy: -0.651 local terms energy: -60.421593 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.150000 Total energy: -107.063074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.063074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.063074 (E_RNA) where: Base-Base interactions energy: -41.233 where: short stacking energy: -38.492 Base-Backbone interact. energy: -0.158 local terms energy: -65.672474 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -102.072763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.072763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.072763 (E_RNA) where: Base-Base interactions energy: -33.664 where: short stacking energy: -32.831 Base-Backbone interact. energy: 0.296 local terms energy: -68.704938 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -85.040945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.040945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.040945 (E_RNA) where: Base-Base interactions energy: -23.357 where: short stacking energy: -17.566 Base-Backbone interact. energy: -0.302 local terms energy: -61.381513 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -83.100169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.100169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.100169 (E_RNA) where: Base-Base interactions energy: -37.876 where: short stacking energy: -31.805 Base-Backbone interact. energy: 1.198 local terms energy: -46.422597 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -4.934 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -81.232109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.232109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.232109 (E_RNA) where: Base-Base interactions energy: -31.219 where: short stacking energy: -22.213 Base-Backbone interact. energy: 2.489 local terms energy: -52.501790 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: 1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -229.557265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.557265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.557265 (E_RNA) where: Base-Base interactions energy: -151.499 where: short stacking energy: -61.681 Base-Backbone interact. energy: -0.272 local terms energy: -77.785987 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -193.433172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.433172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.433172 (E_RNA) where: Base-Base interactions energy: -116.876 where: short stacking energy: -62.306 Base-Backbone interact. energy: -0.115 local terms energy: -76.442378 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -196.402917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.402917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.402917 (E_RNA) where: Base-Base interactions energy: -129.438 where: short stacking energy: -55.282 Base-Backbone interact. energy: -0.086 local terms energy: -66.878910 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.050000 Total energy: -214.799767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.799767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.799767 (E_RNA) where: Base-Base interactions energy: -142.021 where: short stacking energy: -59.238 Base-Backbone interact. energy: -0.073 local terms energy: -72.705839 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -156.430798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.430798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.430798 (E_RNA) where: Base-Base interactions energy: -90.216 where: short stacking energy: -47.561 Base-Backbone interact. energy: -0.543 local terms energy: -65.671500 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -12.445 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: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -90.093728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.093728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.093728 (E_RNA) where: Base-Base interactions energy: -43.548 where: short stacking energy: -30.619 Base-Backbone interact. energy: 1.344 local terms energy: -47.889333 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -4.714 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -98.696845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.696845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.696845 (E_RNA) where: Base-Base interactions energy: -33.347 where: short stacking energy: -33.347 Base-Backbone interact. energy: -0.080 local terms energy: -65.270320 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -97.232397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.232397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.232397 (E_RNA) where: Base-Base interactions energy: -36.367 where: short stacking energy: -36.367 Base-Backbone interact. energy: -0.112 local terms energy: -60.753427 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.300000 Total energy: -97.025754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.025754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.025754 (E_RNA) where: Base-Base interactions energy: -39.520 where: short stacking energy: -36.723 Base-Backbone interact. energy: 0.143 local terms energy: -57.649473 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -83.892321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.892321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.892321 (E_RNA) where: Base-Base interactions energy: -30.859 where: short stacking energy: -30.421 Base-Backbone interact. energy: -1.396 local terms energy: -51.637340 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -231.159290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.159290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.159290 (E_RNA) where: Base-Base interactions energy: -150.316 where: short stacking energy: -59.981 Base-Backbone interact. energy: -0.377 local terms energy: -80.466102 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -185.139440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.139440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.139440 (E_RNA) where: Base-Base interactions energy: -106.525 where: short stacking energy: -57.467 Base-Backbone interact. energy: 0.168 local terms energy: -78.783408 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -221.194741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.194741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.194741 (E_RNA) where: Base-Base interactions energy: -143.034 where: short stacking energy: -62.878 Base-Backbone interact. energy: -0.061 local terms energy: -78.099917 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.050000 Total energy: -194.665111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.665111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.665111 (E_RNA) where: Base-Base interactions energy: -119.053 where: short stacking energy: -51.859 Base-Backbone interact. energy: -0.850 local terms energy: -74.762263 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -135.214263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.214263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.214263 (E_RNA) where: Base-Base interactions energy: -68.701 where: short stacking energy: -37.686 Base-Backbone interact. energy: -1.124 local terms energy: -65.389800 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -104.102169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.102169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.102169 (E_RNA) where: Base-Base interactions energy: -43.354 where: short stacking energy: -33.550 Base-Backbone interact. energy: -0.208 local terms energy: -60.540393 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -97.978925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.978925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.978925 (E_RNA) where: Base-Base interactions energy: -36.118 where: short stacking energy: -24.004 Base-Backbone interact. energy: -0.241 local terms energy: -61.619946 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -90.830355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.830355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.830355 (E_RNA) where: Base-Base interactions energy: -42.515 where: short stacking energy: -39.207 Base-Backbone interact. energy: -0.446 local terms energy: -47.870014 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -83.491031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.491031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.491031 (E_RNA) where: Base-Base interactions energy: -37.259 where: short stacking energy: -31.538 Base-Backbone interact. energy: -0.313 local terms energy: -45.919137 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -5.500 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -79.137016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.137016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.137016 (E_RNA) where: Base-Base interactions energy: -32.574 where: short stacking energy: -24.512 Base-Backbone interact. energy: -0.161 local terms energy: -46.402591 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -228.889948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.889948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.889948 (E_RNA) where: Base-Base interactions energy: -148.080 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.071 local terms energy: -80.738727 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 0.950000 Total energy: -188.372569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.372569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.372569 (E_RNA) where: Base-Base interactions energy: -119.897 where: short stacking energy: -61.264 Base-Backbone interact. energy: -0.030 local terms energy: -68.445055 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 1.000000 Total energy: -221.728846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.728846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.728846 (E_RNA) where: Base-Base interactions energy: -143.715 where: short stacking energy: -72.213 Base-Backbone interact. energy: -0.012 local terms energy: -78.001497 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 1.050000 Total energy: -195.970849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.970849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.970849 (E_RNA) where: Base-Base interactions energy: -117.166 where: short stacking energy: -58.262 Base-Backbone interact. energy: 0.098 local terms energy: -78.902786 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -20.873 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: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -149.896916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.896916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.896916 (E_RNA) where: Base-Base interactions energy: -82.905 where: short stacking energy: -35.589 Base-Backbone interact. energy: -0.446 local terms energy: -66.546049 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -97.460983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.460983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.460983 (E_RNA) where: Base-Base interactions energy: -38.203 where: short stacking energy: -38.203 Base-Backbone interact. energy: -0.211 local terms energy: -59.046976 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -87.071881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.071881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.071881 (E_RNA) where: Base-Base interactions energy: -30.591 where: short stacking energy: -30.591 Base-Backbone interact. energy: -0.099 local terms energy: -56.381736 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -112.348870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.348870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.348870 (E_RNA) where: Base-Base interactions energy: -65.334 where: short stacking energy: -26.130 Base-Backbone interact. energy: 0.876 local terms energy: -47.890634 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: 2.169 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -86.620148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.620148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.620148 (E_RNA) where: Base-Base interactions energy: -36.890 where: short stacking energy: -22.278 Base-Backbone interact. energy: -0.115 local terms energy: -49.615267 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -97.083249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.083249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.083249 (E_RNA) where: Base-Base interactions energy: -44.446 where: short stacking energy: -24.630 Base-Backbone interact. energy: -1.180 local terms energy: -51.457499 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -231.805381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.805381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.805381 (E_RNA) where: Base-Base interactions energy: -153.954 where: short stacking energy: -69.820 Base-Backbone interact. energy: -0.320 local terms energy: -77.531077 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -200.257504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.257504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.257504 (E_RNA) where: Base-Base interactions energy: -117.876 where: short stacking energy: -63.241 Base-Backbone interact. energy: -0.057 local terms energy: -82.325138 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -218.243345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.243345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.243345 (E_RNA) where: Base-Base interactions energy: -142.789 where: short stacking energy: -62.194 Base-Backbone interact. energy: 0.368 local terms energy: -75.822846 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -21.700 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: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -181.968318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.968318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.968318 (E_RNA) where: Base-Base interactions energy: -112.901 where: short stacking energy: -60.246 Base-Backbone interact. energy: -0.580 local terms energy: -68.486996 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -14.096 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: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -144.032594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.032594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.032594 (E_RNA) where: Base-Base interactions energy: -86.401 where: short stacking energy: -40.968 Base-Backbone interact. energy: -0.388 local terms energy: -57.243835 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -109.856365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.856365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.856365 (E_RNA) where: Base-Base interactions energy: -57.863 where: short stacking energy: -30.894 Base-Backbone interact. energy: 1.840 local terms energy: -53.834224 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -122.981730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.981730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.981730 (E_RNA) where: Base-Base interactions energy: -74.802 where: short stacking energy: -21.520 Base-Backbone interact. energy: 2.839 local terms energy: -51.019362 where: bonds (distance) C4'-P energy: -8.411 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -89.472688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.472688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.472688 (E_RNA) where: Base-Base interactions energy: -36.801 where: short stacking energy: -36.801 Base-Backbone interact. energy: -0.207 local terms energy: -52.465408 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.300000 Total energy: -81.650738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.650738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.650738 (E_RNA) where: Base-Base interactions energy: -27.374 where: short stacking energy: -19.090 Base-Backbone interact. energy: -0.208 local terms energy: -54.068298 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -79.366830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.366830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.366830 (E_RNA) where: Base-Base interactions energy: -26.078 where: short stacking energy: -26.078 Base-Backbone interact. energy: -0.323 local terms energy: -52.966008 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -234.548942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548942 (E_RNA) where: Base-Base interactions energy: -157.374 where: short stacking energy: -63.271 Base-Backbone interact. energy: -0.815 local terms energy: -76.359873 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 0.950000 Total energy: -231.681917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.681917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.681917 (E_RNA) where: Base-Base interactions energy: -148.114 where: short stacking energy: -68.747 Base-Backbone interact. energy: -0.380 local terms energy: -83.188524 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.000000 Total energy: -188.479200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.479200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.479200 (E_RNA) where: Base-Base interactions energy: -115.060 where: short stacking energy: -63.562 Base-Backbone interact. energy: -0.400 local terms energy: -73.019190 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -13.220 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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -181.209709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.209709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.209709 (E_RNA) where: Base-Base interactions energy: -104.678 where: short stacking energy: -58.787 Base-Backbone interact. energy: -0.201 local terms energy: -76.330752 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.100000 Total energy: -124.489483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.489483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.489483 (E_RNA) where: Base-Base interactions energy: -63.879 where: short stacking energy: -37.601 Base-Backbone interact. energy: -0.134 local terms energy: -60.475909 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -152.830191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.830191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.830191 (E_RNA) where: Base-Base interactions energy: -97.129 where: short stacking energy: -48.661 Base-Backbone interact. energy: -0.136 local terms energy: -55.564553 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -94.952902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.952902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.952902 (E_RNA) where: Base-Base interactions energy: -33.275 where: short stacking energy: -21.272 Base-Backbone interact. energy: -0.097 local terms energy: -61.581056 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -91.954584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.954584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.954584 (E_RNA) where: Base-Base interactions energy: -33.174 where: short stacking energy: -32.725 Base-Backbone interact. energy: 3.418 local terms energy: -62.197879 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -99.152608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.152608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.152608 (E_RNA) where: Base-Base interactions energy: -39.196 where: short stacking energy: -35.093 Base-Backbone interact. energy: -0.126 local terms energy: -59.831032 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -87.899231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.899231 (E_RNA) where: Base-Base interactions energy: -39.020 where: short stacking energy: -27.110 Base-Backbone interact. energy: -0.563 local terms energy: -48.316770 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -242.607636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.607636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.607636 (E_RNA) where: Base-Base interactions energy: -161.864 where: short stacking energy: -70.536 Base-Backbone interact. energy: -0.604 local terms energy: -80.140315 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -237.662330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.662330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.662330 (E_RNA) where: Base-Base interactions energy: -155.993 where: short stacking energy: -68.801 Base-Backbone interact. energy: -0.000 local terms energy: -81.669299 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -23.395 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: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -186.428948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.428948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.428948 (E_RNA) where: Base-Base interactions energy: -108.127 where: short stacking energy: -63.511 Base-Backbone interact. energy: -0.712 local terms energy: -77.590326 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -172.040009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.040009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.040009 (E_RNA) where: Base-Base interactions energy: -110.265 where: short stacking energy: -40.836 Base-Backbone interact. energy: -0.864 local terms energy: -60.911162 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -118.329646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.329646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.329646 (E_RNA) where: Base-Base interactions energy: -64.389 where: short stacking energy: -30.717 Base-Backbone interact. energy: -0.617 local terms energy: -53.323843 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.150000 Total energy: -105.088877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.088877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.088877 (E_RNA) where: Base-Base interactions energy: -47.936 where: short stacking energy: -35.531 Base-Backbone interact. energy: 1.693 local terms energy: -58.845812 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.200000 Total energy: -116.309215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.309215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.309215 (E_RNA) where: Base-Base interactions energy: -57.716 where: short stacking energy: -27.869 Base-Backbone interact. energy: -0.070 local terms energy: -58.523151 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -88.947934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.947934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.947934 (E_RNA) where: Base-Base interactions energy: -34.532 where: short stacking energy: -30.522 Base-Backbone interact. energy: 1.246 local terms energy: -55.661719 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -3.525 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: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -84.969265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.969265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.969265 (E_RNA) where: Base-Base interactions energy: -34.749 where: short stacking energy: -36.249 Base-Backbone interact. energy: 0.838 local terms energy: -51.058066 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -96.949778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.949778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.949778 (E_RNA) where: Base-Base interactions energy: -53.707 where: short stacking energy: -30.264 Base-Backbone interact. energy: -0.216 local terms energy: -43.026408 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -5.149 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -241.225716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.225716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.225716 (E_RNA) where: Base-Base interactions energy: -164.426 where: short stacking energy: -62.624 Base-Backbone interact. energy: -0.646 local terms energy: -76.153966 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -230.622671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.622671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.622671 (E_RNA) where: Base-Base interactions energy: -150.603 where: short stacking energy: -67.168 Base-Backbone interact. energy: -0.368 local terms energy: -79.651711 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -181.519270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.519270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.519270 (E_RNA) where: Base-Base interactions energy: -119.590 where: short stacking energy: -51.667 Base-Backbone interact. energy: -0.292 local terms energy: -61.637654 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -11.249 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -10.339 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.050000 Total energy: -177.598153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.598153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.598153 (E_RNA) where: Base-Base interactions energy: -109.654 where: short stacking energy: -46.912 Base-Backbone interact. energy: -0.713 local terms energy: -67.231181 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.100000 Total energy: -119.072775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.072775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.072775 (E_RNA) where: Base-Base interactions energy: -56.140 where: short stacking energy: -31.246 Base-Backbone interact. energy: -0.035 local terms energy: -62.896935 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.150000 Total energy: -143.339895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.339895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.339895 (E_RNA) where: Base-Base interactions energy: -81.035 where: short stacking energy: -46.399 Base-Backbone interact. energy: -0.165 local terms energy: -62.140175 where: bonds (distance) C4'-P energy: -5.838 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.200000 Total energy: -101.739495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.739495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.739495 (E_RNA) where: Base-Base interactions energy: -38.926 where: short stacking energy: -31.199 Base-Backbone interact. energy: -0.674 local terms energy: -62.139801 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -94.067110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.067110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.067110 (E_RNA) where: Base-Base interactions energy: -37.941 where: short stacking energy: -33.433 Base-Backbone interact. energy: -0.432 local terms energy: -55.694780 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -88.521816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.521816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.521816 (E_RNA) where: Base-Base interactions energy: -32.784 where: short stacking energy: -24.272 Base-Backbone interact. energy: -0.057 local terms energy: -55.680737 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -3.174 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -75.590812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.590812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.590812 (E_RNA) where: Base-Base interactions energy: -27.313 where: short stacking energy: -17.862 Base-Backbone interact. energy: -0.465 local terms energy: -47.812267 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -10.110 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: 2.007 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: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -233.433810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.433810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.433810 (E_RNA) where: Base-Base interactions energy: -150.634 where: short stacking energy: -63.474 Base-Backbone interact. energy: -0.682 local terms energy: -82.117877 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 0.950000 Total energy: -229.116160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.116160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.116160 (E_RNA) where: Base-Base interactions energy: -148.006 where: short stacking energy: -68.614 Base-Backbone interact. energy: -0.002 local terms energy: -81.108638 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -199.085047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.085047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.085047 (E_RNA) where: Base-Base interactions energy: -122.939 where: short stacking energy: -57.435 Base-Backbone interact. energy: -0.381 local terms energy: -75.765027 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.050000 Total energy: -178.818868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.818868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.818868 (E_RNA) where: Base-Base interactions energy: -113.233 where: short stacking energy: -46.222 Base-Backbone interact. energy: -0.177 local terms energy: -65.408402 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.100000 Total energy: -114.397138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.397138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.397138 (E_RNA) where: Base-Base interactions energy: -55.345 where: short stacking energy: -38.171 Base-Backbone interact. energy: -0.415 local terms energy: -58.636851 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.150000 Total energy: -109.287941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.287941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.287941 (E_RNA) where: Base-Base interactions energy: -47.155 where: short stacking energy: -31.548 Base-Backbone interact. energy: -1.301 local terms energy: -60.832096 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.200000 Total energy: -97.553047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.553047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.553047 (E_RNA) where: Base-Base interactions energy: -40.475 where: short stacking energy: -34.406 Base-Backbone interact. energy: -0.151 local terms energy: -56.927543 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -104.025218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.025218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.025218 (E_RNA) where: Base-Base interactions energy: -61.371 where: short stacking energy: -24.879 Base-Backbone interact. energy: 0.139 local terms energy: -42.793335 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -1.756 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -98.966891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.966891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.966891 (E_RNA) where: Base-Base interactions energy: -49.407 where: short stacking energy: -31.886 Base-Backbone interact. energy: -0.901 local terms energy: -48.658917 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -93.135112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.135112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.135112 (E_RNA) where: Base-Base interactions energy: -40.876 where: short stacking energy: -22.689 Base-Backbone interact. energy: -0.148 local terms energy: -52.111127 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -9.684 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -233.562785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.562785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.562785 (E_RNA) where: Base-Base interactions energy: -153.360 where: short stacking energy: -60.324 Base-Backbone interact. energy: -0.113 local terms energy: -80.088955 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 0.950000 Total energy: -225.433963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.433963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.433963 (E_RNA) where: Base-Base interactions energy: -155.318 where: short stacking energy: -59.565 Base-Backbone interact. energy: -0.402 local terms energy: -69.713950 where: bonds (distance) C4'-P energy: -9.849 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.000000 Total energy: -180.084167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.084167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.084167 (E_RNA) where: Base-Base interactions energy: -107.793 where: short stacking energy: -60.266 Base-Backbone interact. energy: -0.197 local terms energy: -72.093912 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.050000 Total energy: -179.578716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.578716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.578716 (E_RNA) where: Base-Base interactions energy: -109.778 where: short stacking energy: -42.419 Base-Backbone interact. energy: -0.265 local terms energy: -69.535593 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -110.380126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.380126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.380126 (E_RNA) where: Base-Base interactions energy: -54.342 where: short stacking energy: -43.471 Base-Backbone interact. energy: -0.078 local terms energy: -55.960462 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -97.951137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.951137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.951137 (E_RNA) where: Base-Base interactions energy: -33.059 where: short stacking energy: -33.659 Base-Backbone interact. energy: 0.293 local terms energy: -65.185614 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -3.506 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -98.448880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.448880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.448880 (E_RNA) where: Base-Base interactions energy: -55.172 where: short stacking energy: -29.695 Base-Backbone interact. energy: -0.167 local terms energy: -43.109309 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -7.173 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -82.224387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.224387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.224387 (E_RNA) where: Base-Base interactions energy: -23.999 where: short stacking energy: -23.999 Base-Backbone interact. energy: -0.018 local terms energy: -58.207444 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -86.588117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.588117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.588117 (E_RNA) where: Base-Base interactions energy: -33.937 where: short stacking energy: -31.909 Base-Backbone interact. energy: 0.590 local terms energy: -53.241102 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -81.984349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.984349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.984349 (E_RNA) where: Base-Base interactions energy: -35.065 where: short stacking energy: -20.196 Base-Backbone interact. energy: 0.033 local terms energy: -46.952995 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -242.009496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.009496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.009496 (E_RNA) where: Base-Base interactions energy: -157.184 where: short stacking energy: -67.804 Base-Backbone interact. energy: -0.137 local terms energy: -84.688222 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.000 (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: 0.950000 Total energy: -225.732338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.732338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.732338 (E_RNA) where: Base-Base interactions energy: -144.211 where: short stacking energy: -57.072 Base-Backbone interact. energy: -0.979 local terms energy: -80.541788 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -182.362914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.362914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.362914 (E_RNA) where: Base-Base interactions energy: -106.537 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.054 local terms energy: -75.771917 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -178.118407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.118407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.118407 (E_RNA) where: Base-Base interactions energy: -116.649 where: short stacking energy: -52.932 Base-Backbone interact. energy: -0.207 local terms energy: -61.262283 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -108.179038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.179038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.179038 (E_RNA) where: Base-Base interactions energy: -56.003 where: short stacking energy: -41.615 Base-Backbone interact. energy: -0.167 local terms energy: -52.008656 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -7.568 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -6.982 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: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -97.510484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.510484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.510484 (E_RNA) where: Base-Base interactions energy: -38.346 where: short stacking energy: -27.164 Base-Backbone interact. energy: -0.074 local terms energy: -59.090357 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -1.665 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: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -99.287133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.287133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.287133 (E_RNA) where: Base-Base interactions energy: -35.989 where: short stacking energy: -35.145 Base-Backbone interact. energy: -0.082 local terms energy: -63.216366 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -100.548090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.548090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.548090 (E_RNA) where: Base-Base interactions energy: -47.288 where: short stacking energy: -39.035 Base-Backbone interact. energy: -0.171 local terms energy: -53.088796 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -86.986870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.986870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.986870 (E_RNA) where: Base-Base interactions energy: -31.217 where: short stacking energy: -22.259 Base-Backbone interact. energy: 0.198 local terms energy: -55.967278 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -77.882221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.882221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.882221 (E_RNA) where: Base-Base interactions energy: -19.075 where: short stacking energy: -18.471 Base-Backbone interact. energy: -0.124 local terms energy: -58.683435 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -241.899532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.899532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.899532 (E_RNA) where: Base-Base interactions energy: -156.047 where: short stacking energy: -70.380 Base-Backbone interact. energy: -0.812 local terms energy: -85.040503 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -236.634471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.634471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.634471 (E_RNA) where: Base-Base interactions energy: -156.259 where: short stacking energy: -58.418 Base-Backbone interact. energy: -0.235 local terms energy: -80.140450 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.000000 Total energy: -182.626643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.626643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.626643 (E_RNA) where: Base-Base interactions energy: -105.258 where: short stacking energy: -60.686 Base-Backbone interact. energy: 0.167 local terms energy: -77.534939 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -167.680516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.680516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.680516 (E_RNA) where: Base-Base interactions energy: -107.068 where: short stacking energy: -47.971 Base-Backbone interact. energy: -0.363 local terms energy: -60.249626 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -6.733 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: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -98.890627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.890627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.890627 (E_RNA) where: Base-Base interactions energy: -36.980 where: short stacking energy: -34.681 Base-Backbone interact. energy: 0.417 local terms energy: -62.327797 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -105.580405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.580405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.580405 (E_RNA) where: Base-Base interactions energy: -51.946 where: short stacking energy: -31.094 Base-Backbone interact. energy: -0.290 local terms energy: -53.344873 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: 0.627 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.200000 Total energy: -96.243396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.243396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.243396 (E_RNA) where: Base-Base interactions energy: -37.875 where: short stacking energy: -34.596 Base-Backbone interact. energy: -0.050 local terms energy: -58.317594 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -85.053742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.053742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.053742 (E_RNA) where: Base-Base interactions energy: -26.674 where: short stacking energy: -26.674 Base-Backbone interact. energy: -0.077 local terms energy: -58.303204 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.300000 Total energy: -84.700689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.700689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.700689 (E_RNA) where: Base-Base interactions energy: -30.789 where: short stacking energy: -19.486 Base-Backbone interact. energy: -0.206 local terms energy: -53.705998 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -73.630765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.630765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.630765 (E_RNA) where: Base-Base interactions energy: -23.329 where: short stacking energy: -19.531 Base-Backbone interact. energy: -0.323 local terms energy: -49.978724 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: 0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -237.605451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.605451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.605451 (E_RNA) where: Base-Base interactions energy: -152.589 where: short stacking energy: -67.189 Base-Backbone interact. energy: -0.001 local terms energy: -85.015448 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 0.950000 Total energy: -221.836032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.836032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.836032 (E_RNA) where: Base-Base interactions energy: -148.855 where: short stacking energy: -53.548 Base-Backbone interact. energy: -0.793 local terms energy: -72.188650 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.000000 Total energy: -184.908971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.908971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.908971 (E_RNA) where: Base-Base interactions energy: -113.132 where: short stacking energy: -60.311 Base-Backbone interact. energy: -0.432 local terms energy: -71.344578 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.050000 Total energy: -134.885732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.885732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.885732 (E_RNA) where: Base-Base interactions energy: -71.009 where: short stacking energy: -31.707 Base-Backbone interact. energy: -0.450 local terms energy: -63.426548 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.100000 Total energy: -118.669975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.669975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.669975 (E_RNA) where: Base-Base interactions energy: -57.301 where: short stacking energy: -47.169 Base-Backbone interact. energy: -0.206 local terms energy: -61.163090 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -9.619 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.150000 Total energy: -104.455847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.455847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.455847 (E_RNA) where: Base-Base interactions energy: -40.122 where: short stacking energy: -40.122 Base-Backbone interact. energy: -0.038 local terms energy: -64.296414 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -94.033767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.033767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.033767 (E_RNA) where: Base-Base interactions energy: -30.988 where: short stacking energy: -30.988 Base-Backbone interact. energy: -0.193 local terms energy: -62.853160 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -131.018340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.018340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.018340 (E_RNA) where: Base-Base interactions energy: -70.775 where: short stacking energy: -44.550 Base-Backbone interact. energy: 0.987 local terms energy: -61.230595 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.300000 Total energy: -83.699167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.699167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.699167 (E_RNA) where: Base-Base interactions energy: -33.862 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.312 local terms energy: -49.524827 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -79.976872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.976872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.976872 (E_RNA) where: Base-Base interactions energy: -29.221 where: short stacking energy: -23.802 Base-Backbone interact. energy: -0.663 local terms energy: -50.092913 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -9.106 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -241.783984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.783984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.783984 (E_RNA) where: Base-Base interactions energy: -154.086 where: short stacking energy: -64.979 Base-Backbone interact. energy: -0.403 local terms energy: -87.295211 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 0.950000 Total energy: -226.076332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.076332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.076332 (E_RNA) where: Base-Base interactions energy: -153.962 where: short stacking energy: -57.806 Base-Backbone interact. energy: -0.783 local terms energy: -71.331432 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.000000 Total energy: -200.138431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.138431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.138431 (E_RNA) where: Base-Base interactions energy: -129.176 where: short stacking energy: -48.710 Base-Backbone interact. energy: -0.349 local terms energy: -70.613775 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -12.233 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.050000 Total energy: -152.506379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.506379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.506379 (E_RNA) where: Base-Base interactions energy: -83.302 where: short stacking energy: -35.552 Base-Backbone interact. energy: -0.732 local terms energy: -68.471655 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.100000 Total energy: -130.364041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.364041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.364041 (E_RNA) where: Base-Base interactions energy: -66.148 where: short stacking energy: -39.302 Base-Backbone interact. energy: -0.472 local terms energy: -63.744565 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -123.619726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.619726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.619726 (E_RNA) where: Base-Base interactions energy: -74.852 where: short stacking energy: -29.369 Base-Backbone interact. energy: 1.300 local terms energy: -50.067626 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: 2.504 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -103.482248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.482248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.482248 (E_RNA) where: Base-Base interactions energy: -42.543 where: short stacking energy: -41.596 Base-Backbone interact. energy: -0.061 local terms energy: -60.878378 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -12.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -98.295517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.295517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.295517 (E_RNA) where: Base-Base interactions energy: -43.233 where: short stacking energy: -26.922 Base-Backbone interact. energy: -0.832 local terms energy: -54.230682 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -77.918741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.918741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.918741 (E_RNA) where: Base-Base interactions energy: -23.927 where: short stacking energy: -17.015 Base-Backbone interact. energy: -0.041 local terms energy: -53.950165 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -80.344488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.344488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.344488 (E_RNA) where: Base-Base interactions energy: -40.370 where: short stacking energy: -26.174 Base-Backbone interact. energy: -0.307 local terms energy: -39.667513 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: 1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -233.509831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.509831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.509831 (E_RNA) where: Base-Base interactions energy: -151.980 where: short stacking energy: -69.071 Base-Backbone interact. energy: -0.462 local terms energy: -81.067554 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 0.000 (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: 0.950000 Total energy: -231.461416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.461416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.461416 (E_RNA) where: Base-Base interactions energy: -147.104 where: short stacking energy: -64.955 Base-Backbone interact. energy: -0.065 local terms energy: -84.292606 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.000000 Total energy: -177.840784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.840784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.840784 (E_RNA) where: Base-Base interactions energy: -114.045 where: short stacking energy: -42.250 Base-Backbone interact. energy: -0.753 local terms energy: -63.042087 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -175.621038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.621038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.621038 (E_RNA) where: Base-Base interactions energy: -101.893 where: short stacking energy: -57.329 Base-Backbone interact. energy: -0.159 local terms energy: -73.569074 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.100000 Total energy: -143.604903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.604903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.604903 (E_RNA) where: Base-Base interactions energy: -78.328 where: short stacking energy: -32.398 Base-Backbone interact. energy: -0.682 local terms energy: -64.594721 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -104.784920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.784920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.784920 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -32.372 Base-Backbone interact. energy: -0.486 local terms energy: -58.172289 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -91.156697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.156697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.156697 (E_RNA) where: Base-Base interactions energy: -37.903 where: short stacking energy: -24.500 Base-Backbone interact. energy: -0.150 local terms energy: -53.103311 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -4.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -88.354913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.354913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.354913 (E_RNA) where: Base-Base interactions energy: -37.208 where: short stacking energy: -31.434 Base-Backbone interact. energy: -0.327 local terms energy: -50.820263 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -83.467778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.467778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.467778 (E_RNA) where: Base-Base interactions energy: -32.697 where: short stacking energy: -29.872 Base-Backbone interact. energy: -1.075 local terms energy: -49.695916 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -10.151 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: 0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -76.841642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.841642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.841642 (E_RNA) where: Base-Base interactions energy: -30.905 where: short stacking energy: -30.905 Base-Backbone interact. energy: 0.908 local terms energy: -46.844485 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -6.444 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -230.744326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.744326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.744326 (E_RNA) where: Base-Base interactions energy: -152.522 where: short stacking energy: -63.412 Base-Backbone interact. energy: 0.004 local terms energy: -78.225697 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 0.950000 Total energy: -240.931812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.931812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.931812 (E_RNA) where: Base-Base interactions energy: -153.620 where: short stacking energy: -66.137 Base-Backbone interact. energy: -0.111 local terms energy: -87.200817 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.000000 Total energy: -163.070521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.070521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.070521 (E_RNA) where: Base-Base interactions energy: -97.318 where: short stacking energy: -50.259 Base-Backbone interact. energy: -1.042 local terms energy: -64.710610 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -12.670 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.050000 Total energy: -147.267895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.267895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.267895 (E_RNA) where: Base-Base interactions energy: -84.084 where: short stacking energy: -50.042 Base-Backbone interact. energy: -0.249 local terms energy: -62.935370 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.100000 Total energy: -153.606327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.606327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.606327 (E_RNA) where: Base-Base interactions energy: -90.532 where: short stacking energy: -45.947 Base-Backbone interact. energy: -0.994 local terms energy: -62.080986 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.150000 Total energy: -105.137959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.137959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.137959 (E_RNA) where: Base-Base interactions energy: -40.040 where: short stacking energy: -39.495 Base-Backbone interact. energy: -0.000 local terms energy: -65.097403 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -89.491566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.491566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.491566 (E_RNA) where: Base-Base interactions energy: -32.188 where: short stacking energy: -24.440 Base-Backbone interact. energy: 0.817 local terms energy: -58.120620 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: 1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -91.019059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.019059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.019059 (E_RNA) where: Base-Base interactions energy: -37.031 where: short stacking energy: -17.720 Base-Backbone interact. energy: -0.103 local terms energy: -53.884701 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.300000 Total energy: -87.836758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.836758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.836758 (E_RNA) where: Base-Base interactions energy: -28.538 where: short stacking energy: -28.538 Base-Backbone interact. energy: -0.737 local terms energy: -58.561693 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -82.523941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.523941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.523941 (E_RNA) where: Base-Base interactions energy: -22.350 where: short stacking energy: -19.963 Base-Backbone interact. energy: -0.424 local terms energy: -59.750577 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -9.393 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -240.958581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.958581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.958581 (E_RNA) where: Base-Base interactions energy: -155.028 where: short stacking energy: -68.988 Base-Backbone interact. energy: -0.003 local terms energy: -85.928005 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -221.512145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.512145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.512145 (E_RNA) where: Base-Base interactions energy: -147.906 where: short stacking energy: -45.455 Base-Backbone interact. energy: -0.301 local terms energy: -73.305490 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -169.569796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.569796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.569796 (E_RNA) where: Base-Base interactions energy: -103.150 where: short stacking energy: -46.592 Base-Backbone interact. energy: -0.381 local terms energy: -66.038071 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -142.614291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.614291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.614291 (E_RNA) where: Base-Base interactions energy: -76.567 where: short stacking energy: -41.851 Base-Backbone interact. energy: -0.217 local terms energy: -65.830465 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -123.761649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.761649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.761649 (E_RNA) where: Base-Base interactions energy: -66.624 where: short stacking energy: -24.675 Base-Backbone interact. energy: 0.177 local terms energy: -57.314617 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.150000 Total energy: -99.918983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.918983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.918983 (E_RNA) where: Base-Base interactions energy: -46.142 where: short stacking energy: -33.221 Base-Backbone interact. energy: -0.052 local terms energy: -53.724749 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -4.627 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: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -110.381778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.381778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.381778 (E_RNA) where: Base-Base interactions energy: -58.154 where: short stacking energy: -34.919 Base-Backbone interact. energy: -0.702 local terms energy: -51.525622 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -9.745 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -89.985758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.985758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.985758 (E_RNA) where: Base-Base interactions energy: -30.064 where: short stacking energy: -24.123 Base-Backbone interact. energy: -0.085 local terms energy: -59.837248 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -3.206 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -84.659886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.659886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.659886 (E_RNA) where: Base-Base interactions energy: -25.324 where: short stacking energy: -22.990 Base-Backbone interact. energy: -0.224 local terms energy: -59.111794 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -82.413825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.413825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.413825 (E_RNA) where: Base-Base interactions energy: -24.499 where: short stacking energy: -24.499 Base-Backbone interact. energy: -0.008 local terms energy: -57.906875 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -236.223130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.223130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.223130 (E_RNA) where: Base-Base interactions energy: -144.297 where: short stacking energy: -58.486 Base-Backbone interact. energy: -0.248 local terms energy: -91.678442 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -25.040 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: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -170.840492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.840492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.840492 (E_RNA) where: Base-Base interactions energy: -106.839 where: short stacking energy: -45.852 Base-Backbone interact. energy: -1.295 local terms energy: -62.706018 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -218.749133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.749133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.749133 (E_RNA) where: Base-Base interactions energy: -147.145 where: short stacking energy: -64.476 Base-Backbone interact. energy: -0.230 local terms energy: -71.375031 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.050000 Total energy: -148.129101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.129101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.129101 (E_RNA) where: Base-Base interactions energy: -86.847 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.012 local terms energy: -61.270667 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.100000 Total energy: -126.677844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.677844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.677844 (E_RNA) where: Base-Base interactions energy: -65.184 where: short stacking energy: -44.697 Base-Backbone interact. energy: -0.373 local terms energy: -61.120788 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.150000 Total energy: -96.482880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.482880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.482880 (E_RNA) where: Base-Base interactions energy: -36.918 where: short stacking energy: -36.661 Base-Backbone interact. energy: -0.005 local terms energy: -59.559904 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 1.200000 Total energy: -97.963368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.963368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.963368 (E_RNA) where: Base-Base interactions energy: -47.133 where: short stacking energy: -27.494 Base-Backbone interact. energy: -0.190 local terms energy: -50.640054 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: 0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -74.508139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.508139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.508139 (E_RNA) where: Base-Base interactions energy: -25.746 where: short stacking energy: -25.746 Base-Backbone interact. energy: -0.116 local terms energy: -48.646219 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -87.767050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.767050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.767050 (E_RNA) where: Base-Base interactions energy: -39.647 where: short stacking energy: -23.819 Base-Backbone interact. energy: -0.206 local terms energy: -47.914120 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -80.719527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.719527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.719527 (E_RNA) where: Base-Base interactions energy: -32.678 where: short stacking energy: -17.198 Base-Backbone interact. energy: -0.196 local terms energy: -47.845105 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -9.618 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -238.137195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.137195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.137195 (E_RNA) where: Base-Base interactions energy: -160.561 where: short stacking energy: -60.150 Base-Backbone interact. energy: -0.179 local terms energy: -77.397209 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 0.950000 Total energy: -177.986620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.986620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.986620 (E_RNA) where: Base-Base interactions energy: -100.185 where: short stacking energy: -56.875 Base-Backbone interact. energy: -0.317 local terms energy: -77.484384 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -205.719247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.719247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.719247 (E_RNA) where: Base-Base interactions energy: -127.263 where: short stacking energy: -58.291 Base-Backbone interact. energy: 0.439 local terms energy: -78.894556 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -128.483103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.483103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.483103 (E_RNA) where: Base-Base interactions energy: -60.246 where: short stacking energy: -47.316 Base-Backbone interact. energy: -0.567 local terms energy: -67.670555 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.100000 Total energy: -115.477052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.477052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.477052 (E_RNA) where: Base-Base interactions energy: -49.140 where: short stacking energy: -34.521 Base-Backbone interact. energy: 0.101 local terms energy: -66.438816 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.150000 Total energy: -109.563804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.563804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.563804 (E_RNA) where: Base-Base interactions energy: -55.903 where: short stacking energy: -37.863 Base-Backbone interact. energy: -0.869 local terms energy: -52.791172 where: bonds (distance) C4'-P energy: -9.306 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -103.783222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.783222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.783222 (E_RNA) where: Base-Base interactions energy: -51.912 where: short stacking energy: -25.799 Base-Backbone interact. energy: -0.124 local terms energy: -51.747067 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -11.321 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -91.902240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.902240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.902240 (E_RNA) where: Base-Base interactions energy: -37.390 where: short stacking energy: -33.665 Base-Backbone interact. energy: -0.005 local terms energy: -54.507052 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -79.731609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.731609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.731609 (E_RNA) where: Base-Base interactions energy: -26.060 where: short stacking energy: -20.809 Base-Backbone interact. energy: 0.004 local terms energy: -53.675454 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -81.743713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.743713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.743713 (E_RNA) where: Base-Base interactions energy: -35.648 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.200 local terms energy: -45.895906 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -3.287 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: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -234.282128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.282128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.282128 (E_RNA) where: Base-Base interactions energy: -150.527 where: short stacking energy: -63.444 Base-Backbone interact. energy: -0.114 local terms energy: -83.641669 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -228.656298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.656298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.656298 (E_RNA) where: Base-Base interactions energy: -151.294 where: short stacking energy: -59.169 Base-Backbone interact. energy: -0.330 local terms energy: -77.032000 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.000000 Total energy: -168.781898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.781898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.781898 (E_RNA) where: Base-Base interactions energy: -97.825 where: short stacking energy: -51.968 Base-Backbone interact. energy: -0.160 local terms energy: -70.797330 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.050000 Total energy: -105.800534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.800534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.800534 (E_RNA) where: Base-Base interactions energy: -40.195 where: short stacking energy: -40.195 Base-Backbone interact. energy: -0.178 local terms energy: -65.426916 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -130.641557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.641557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.641557 (E_RNA) where: Base-Base interactions energy: -68.113 where: short stacking energy: -37.158 Base-Backbone interact. energy: -0.233 local terms energy: -62.296124 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -116.572655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.572655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.572655 (E_RNA) where: Base-Base interactions energy: -59.085 where: short stacking energy: -33.081 Base-Backbone interact. energy: -0.312 local terms energy: -57.175987 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -87.777568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.777568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.777568 (E_RNA) where: Base-Base interactions energy: -29.496 where: short stacking energy: -27.636 Base-Backbone interact. energy: -0.387 local terms energy: -57.894520 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -101.024101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.024101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.024101 (E_RNA) where: Base-Base interactions energy: -47.622 where: short stacking energy: -23.469 Base-Backbone interact. energy: -0.073 local terms energy: -53.329332 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -94.926470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.926470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.926470 (E_RNA) where: Base-Base interactions energy: -36.324 where: short stacking energy: -29.540 Base-Backbone interact. energy: -0.810 local terms energy: -57.792672 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -3.195 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: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -86.213954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.213954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.213954 (E_RNA) where: Base-Base interactions energy: -32.424 where: short stacking energy: -28.094 Base-Backbone interact. energy: 1.835 local terms energy: -55.624484 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -230.451258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.451258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.451258 (E_RNA) where: Base-Base interactions energy: -152.621 where: short stacking energy: -59.164 Base-Backbone interact. energy: -0.402 local terms energy: -77.428561 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -235.615345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.615345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.615345 (E_RNA) where: Base-Base interactions energy: -157.808 where: short stacking energy: -71.090 Base-Backbone interact. energy: -0.097 local terms energy: -77.710589 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 1.000000 Total energy: -165.541829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.541829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.541829 (E_RNA) where: Base-Base interactions energy: -93.473 where: short stacking energy: -52.186 Base-Backbone interact. energy: -0.003 local terms energy: -72.065991 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -105.000222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.000222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.000222 (E_RNA) where: Base-Base interactions energy: -40.116 where: short stacking energy: -35.964 Base-Backbone interact. energy: -0.161 local terms energy: -64.723890 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 1.100000 Total energy: -127.011144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.011144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.011144 (E_RNA) where: Base-Base interactions energy: -56.455 where: short stacking energy: -38.349 Base-Backbone interact. energy: -0.239 local terms energy: -70.316670 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -132.745979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.745979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.745979 (E_RNA) where: Base-Base interactions energy: -67.531 where: short stacking energy: -46.272 Base-Backbone interact. energy: -0.330 local terms energy: -64.884927 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 1.200000 Total energy: -99.719360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.719360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.719360 (E_RNA) where: Base-Base interactions energy: -43.605 where: short stacking energy: -34.297 Base-Backbone interact. energy: 2.194 local terms energy: -58.308089 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -80.119668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.119668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.119668 (E_RNA) where: Base-Base interactions energy: -26.788 where: short stacking energy: -23.792 Base-Backbone interact. energy: -0.757 local terms energy: -52.575255 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -80.484481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.484481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.484481 (E_RNA) where: Base-Base interactions energy: -27.731 where: short stacking energy: -20.891 Base-Backbone interact. energy: -0.088 local terms energy: -52.665091 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: 1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -74.846858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.846858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.846858 (E_RNA) where: Base-Base interactions energy: -28.621 where: short stacking energy: -25.672 Base-Backbone interact. energy: -0.186 local terms energy: -46.040113 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: 0.354 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: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -233.740614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.740614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.740614 (E_RNA) where: Base-Base interactions energy: -158.360 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.360 local terms energy: -75.020175 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -15.801 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: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -239.790949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.790949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.790949 (E_RNA) where: Base-Base interactions energy: -157.469 where: short stacking energy: -69.910 Base-Backbone interact. energy: -0.003 local terms energy: -82.318631 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (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: 63 Temperature: 1.000000 Total energy: -179.486464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.486464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.486464 (E_RNA) where: Base-Base interactions energy: -106.211 where: short stacking energy: -55.501 Base-Backbone interact. energy: 0.482 local terms energy: -73.756976 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.000 (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: 63 Temperature: 1.050000 Total energy: -110.110557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.110557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.110557 (E_RNA) where: Base-Base interactions energy: -48.495 where: short stacking energy: -41.894 Base-Backbone interact. energy: -0.418 local terms energy: -61.197276 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -102.224072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.224072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.224072 (E_RNA) where: Base-Base interactions energy: -51.371 where: short stacking energy: -35.944 Base-Backbone interact. energy: -1.087 local terms energy: -49.765922 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -98.121322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.121322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.121322 (E_RNA) where: Base-Base interactions energy: -41.421 where: short stacking energy: -30.070 Base-Backbone interact. energy: -0.417 local terms energy: -56.283337 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -113.797165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.797165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.797165 (E_RNA) where: Base-Base interactions energy: -61.486 where: short stacking energy: -21.215 Base-Backbone interact. energy: -0.179 local terms energy: -52.131805 where: bonds (distance) C4'-P energy: -9.400 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -102.590492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.590492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.590492 (E_RNA) where: Base-Base interactions energy: -50.151 where: short stacking energy: -23.477 Base-Backbone interact. energy: 0.023 local terms energy: -52.463424 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: 4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -89.941714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.941714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.941714 (E_RNA) where: Base-Base interactions energy: -30.671 where: short stacking energy: -23.415 Base-Backbone interact. energy: -0.198 local terms energy: -59.073356 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -85.406201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.406201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.406201 (E_RNA) where: Base-Base interactions energy: -31.494 where: short stacking energy: -26.717 Base-Backbone interact. energy: -0.089 local terms energy: -53.823327 where: bonds (distance) C4'-P energy: -10.283 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -238.105531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.105531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.105531 (E_RNA) where: Base-Base interactions energy: -155.928 where: short stacking energy: -74.991 Base-Backbone interact. energy: 0.519 local terms energy: -82.696897 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 0.950000 Total energy: -229.636401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.636401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.636401 (E_RNA) where: Base-Base interactions energy: -159.370 where: short stacking energy: -66.516 Base-Backbone interact. energy: 0.017 local terms energy: -70.282763 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.000000 Total energy: -189.215221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.215221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.215221 (E_RNA) where: Base-Base interactions energy: -114.007 where: short stacking energy: -53.674 Base-Backbone interact. energy: -0.125 local terms energy: -75.083313 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.050000 Total energy: -157.875859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.875859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.875859 (E_RNA) where: Base-Base interactions energy: -89.434 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.221 local terms energy: -68.221137 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.100000 Total energy: -103.054900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.054900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.054900 (E_RNA) where: Base-Base interactions energy: -39.828 where: short stacking energy: -31.618 Base-Backbone interact. energy: -0.115 local terms energy: -63.111233 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -117.410090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.410090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.410090 (E_RNA) where: Base-Base interactions energy: -59.573 where: short stacking energy: -36.163 Base-Backbone interact. energy: -0.202 local terms energy: -57.634788 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -8.653 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -9.912 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -92.435858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.435858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.435858 (E_RNA) where: Base-Base interactions energy: -44.332 where: short stacking energy: -36.844 Base-Backbone interact. energy: 0.272 local terms energy: -48.376099 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -3.041 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -95.311723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.311723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.311723 (E_RNA) where: Base-Base interactions energy: -40.506 where: short stacking energy: -37.266 Base-Backbone interact. energy: 0.132 local terms energy: -54.937804 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -89.448052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.448052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.448052 (E_RNA) where: Base-Base interactions energy: -30.624 where: short stacking energy: -15.949 Base-Backbone interact. energy: -0.293 local terms energy: -58.530520 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -11.307 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -89.369376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.369376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.369376 (E_RNA) where: Base-Base interactions energy: -40.855 where: short stacking energy: -25.474 Base-Backbone interact. energy: -1.008 local terms energy: -47.506742 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -240.121445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.121445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.121445 (E_RNA) where: Base-Base interactions energy: -158.837 where: short stacking energy: -69.986 Base-Backbone interact. energy: -0.099 local terms energy: -81.184672 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -231.585170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.585170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.585170 (E_RNA) where: Base-Base interactions energy: -157.180 where: short stacking energy: -67.152 Base-Backbone interact. energy: -0.048 local terms energy: -74.357518 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -18.261 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: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -189.790389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.790389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.790389 (E_RNA) where: Base-Base interactions energy: -124.903 where: short stacking energy: -66.056 Base-Backbone interact. energy: -0.496 local terms energy: -64.391280 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.050000 Total energy: -162.007320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.007320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.007320 (E_RNA) where: Base-Base interactions energy: -98.296 where: short stacking energy: -49.053 Base-Backbone interact. energy: -0.532 local terms energy: -63.179428 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.100000 Total energy: -112.557430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.557430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.557430 (E_RNA) where: Base-Base interactions energy: -51.305 where: short stacking energy: -36.976 Base-Backbone interact. energy: -0.191 local terms energy: -61.061025 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -122.494569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.494569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.494569 (E_RNA) where: Base-Base interactions energy: -53.381 where: short stacking energy: -33.533 Base-Backbone interact. energy: -0.936 local terms energy: -68.177140 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -98.739318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.739318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.739318 (E_RNA) where: Base-Base interactions energy: -42.697 where: short stacking energy: -37.949 Base-Backbone interact. energy: -0.266 local terms energy: -55.776476 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -2.244 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -96.673664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.673664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.673664 (E_RNA) where: Base-Base interactions energy: -31.841 where: short stacking energy: -31.841 Base-Backbone interact. energy: -0.846 local terms energy: -63.987317 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -5.698 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -105.777208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.777208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.777208 (E_RNA) where: Base-Base interactions energy: -51.805 where: short stacking energy: -34.475 Base-Backbone interact. energy: -0.003 local terms energy: -53.969281 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -84.311233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.311233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.311233 (E_RNA) where: Base-Base interactions energy: -46.866 where: short stacking energy: -24.483 Base-Backbone interact. energy: -0.310 local terms energy: -37.134503 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -5.696 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: 2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -240.722922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.722922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.722922 (E_RNA) where: Base-Base interactions energy: -155.047 where: short stacking energy: -71.107 Base-Backbone interact. energy: -0.007 local terms energy: -85.668874 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -227.918775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.918775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.918775 (E_RNA) where: Base-Base interactions energy: -146.890 where: short stacking energy: -61.249 Base-Backbone interact. energy: 1.167 local terms energy: -82.196099 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -184.621715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.621715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.621715 (E_RNA) where: Base-Base interactions energy: -117.447 where: short stacking energy: -44.076 Base-Backbone interact. energy: -0.432 local terms energy: -66.743153 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 1.050000 Total energy: -198.568887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.568887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.568887 (E_RNA) where: Base-Base interactions energy: -122.196 where: short stacking energy: -61.339 Base-Backbone interact. energy: -0.023 local terms energy: -76.349764 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 1.100000 Total energy: -147.127621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.127621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.127621 (E_RNA) where: Base-Base interactions energy: -79.724 where: short stacking energy: -46.358 Base-Backbone interact. energy: -0.004 local terms energy: -67.399467 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -10.844 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -12.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -142.197258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.197258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.197258 (E_RNA) where: Base-Base interactions energy: -87.673 where: short stacking energy: -36.235 Base-Backbone interact. energy: -0.949 local terms energy: -53.574859 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -94.715638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.715638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.715638 (E_RNA) where: Base-Base interactions energy: -43.216 where: short stacking energy: -32.757 Base-Backbone interact. energy: -0.075 local terms energy: -51.423876 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -88.814479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.814479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.814479 (E_RNA) where: Base-Base interactions energy: -32.214 where: short stacking energy: -28.598 Base-Backbone interact. energy: -0.132 local terms energy: -56.468535 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -9.780 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -78.064105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.064105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.064105 (E_RNA) where: Base-Base interactions energy: -26.461 where: short stacking energy: -19.794 Base-Backbone interact. energy: -0.394 local terms energy: -51.209094 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: 3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -80.099476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.099476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.099476 (E_RNA) where: Base-Base interactions energy: -33.868 where: short stacking energy: -4.486 Base-Backbone interact. energy: -1.541 local terms energy: -44.690797 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: 8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -242.278639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.278639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.278639 (E_RNA) where: Base-Base interactions energy: -152.966 where: short stacking energy: -75.418 Base-Backbone interact. energy: -0.002 local terms energy: -89.310439 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (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: 0.950000 Total energy: -221.637388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.637388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.637388 (E_RNA) where: Base-Base interactions energy: -150.397 where: short stacking energy: -66.259 Base-Backbone interact. energy: -0.188 local terms energy: -71.052548 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -187.919487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.919487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.919487 (E_RNA) where: Base-Base interactions energy: -117.501 where: short stacking energy: -47.231 Base-Backbone interact. energy: -0.074 local terms energy: -70.344675 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.050000 Total energy: -211.691404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.691404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.691404 (E_RNA) where: Base-Base interactions energy: -128.888 where: short stacking energy: -43.996 Base-Backbone interact. energy: 0.547 local terms energy: -83.350172 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -147.506960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.506960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.506960 (E_RNA) where: Base-Base interactions energy: -74.944 where: short stacking energy: -49.310 Base-Backbone interact. energy: -0.136 local terms energy: -72.427543 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -10.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -165.787357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.787357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.787357 (E_RNA) where: Base-Base interactions energy: -100.894 where: short stacking energy: -36.273 Base-Backbone interact. energy: -0.065 local terms energy: -64.827944 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -94.196335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.196335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.196335 (E_RNA) where: Base-Base interactions energy: -33.967 where: short stacking energy: -23.278 Base-Backbone interact. energy: -0.145 local terms energy: -60.084766 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: 1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -86.072397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.072397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.072397 (E_RNA) where: Base-Base interactions energy: -26.333 where: short stacking energy: -24.304 Base-Backbone interact. energy: 0.073 local terms energy: -59.812074 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -83.380528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.380528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.380528 (E_RNA) where: Base-Base interactions energy: -38.377 where: short stacking energy: -25.129 Base-Backbone interact. energy: -1.328 local terms energy: -43.676223 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -8.328 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -78.489817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.489817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.489817 (E_RNA) where: Base-Base interactions energy: -37.289 where: short stacking energy: -36.283 Base-Backbone interact. energy: 0.766 local terms energy: -41.966129 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -3.046 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -6.291 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: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -240.815218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.815218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.815218 (E_RNA) where: Base-Base interactions energy: -158.398 where: short stacking energy: -73.028 Base-Backbone interact. energy: 1.029 local terms energy: -83.445236 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -21.555 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -222.641170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.641170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.641170 (E_RNA) where: Base-Base interactions energy: -143.344 where: short stacking energy: -60.263 Base-Backbone interact. energy: -0.425 local terms energy: -78.872233 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.000000 Total energy: -211.858570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.858570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.858570 (E_RNA) where: Base-Base interactions energy: -130.166 where: short stacking energy: -48.826 Base-Backbone interact. energy: -0.093 local terms energy: -81.599716 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.000 (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: 1.050000 Total energy: -170.927060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.927060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.927060 (E_RNA) where: Base-Base interactions energy: -104.837 where: short stacking energy: -51.414 Base-Backbone interact. energy: -0.126 local terms energy: -65.964531 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 0.000 (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: 1.100000 Total energy: -174.774281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.774281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.774281 (E_RNA) where: Base-Base interactions energy: -103.255 where: short stacking energy: -53.441 Base-Backbone interact. energy: -0.004 local terms energy: -71.515093 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -10.371 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (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: 1.150000 Total energy: -107.763933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.763933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.763933 (E_RNA) where: Base-Base interactions energy: -46.376 where: short stacking energy: -35.319 Base-Backbone interact. energy: -0.183 local terms energy: -61.205049 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -123.472201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.472201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.472201 (E_RNA) where: Base-Base interactions energy: -70.349 where: short stacking energy: -25.995 Base-Backbone interact. energy: -1.253 local terms energy: -51.870558 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -6.452 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: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -93.753175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.753175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.753175 (E_RNA) where: Base-Base interactions energy: -45.493 where: short stacking energy: -35.112 Base-Backbone interact. energy: -0.451 local terms energy: -47.809242 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.300000 Total energy: -77.351378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.351378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.351378 (E_RNA) where: Base-Base interactions energy: -23.304 where: short stacking energy: -23.163 Base-Backbone interact. energy: -0.077 local terms energy: -53.970202 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: 3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -77.222373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.222373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.222373 (E_RNA) where: Base-Base interactions energy: -22.203 where: short stacking energy: -22.655 Base-Backbone interact. energy: -0.172 local terms energy: -54.848147 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -10.745 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -241.993365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.993365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.993365 (E_RNA) where: Base-Base interactions energy: -161.907 where: short stacking energy: -77.042 Base-Backbone interact. energy: -0.074 local terms energy: -80.012355 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 0.950000 Total energy: -214.261583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.261583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.261583 (E_RNA) where: Base-Base interactions energy: -139.683 where: short stacking energy: -60.139 Base-Backbone interact. energy: -0.644 local terms energy: -73.934533 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.000000 Total energy: -212.892008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.892008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.892008 (E_RNA) where: Base-Base interactions energy: -139.762 where: short stacking energy: -52.932 Base-Backbone interact. energy: -0.234 local terms energy: -72.895997 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -182.710086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.710086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.710086 (E_RNA) where: Base-Base interactions energy: -106.570 where: short stacking energy: -53.309 Base-Backbone interact. energy: -1.128 local terms energy: -75.012719 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.100000 Total energy: -163.360055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.360055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.360055 (E_RNA) where: Base-Base interactions energy: -95.819 where: short stacking energy: -45.643 Base-Backbone interact. energy: -0.030 local terms energy: -67.511192 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -93.893606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.893606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.893606 (E_RNA) where: Base-Base interactions energy: -41.071 where: short stacking energy: -17.183 Base-Backbone interact. energy: -0.254 local terms energy: -52.569155 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -80.355226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.355226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.355226 (E_RNA) where: Base-Base interactions energy: -25.772 where: short stacking energy: -21.367 Base-Backbone interact. energy: 0.704 local terms energy: -55.287565 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -4.364 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -94.418177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.418177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.418177 (E_RNA) where: Base-Base interactions energy: -45.500 where: short stacking energy: -23.281 Base-Backbone interact. energy: -0.126 local terms energy: -48.792096 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -2.674 tors. eta vs tors. theta energy: 0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -95.158818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.158818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.158818 (E_RNA) where: Base-Base interactions energy: -39.528 where: short stacking energy: -23.307 Base-Backbone interact. energy: 0.175 local terms energy: -55.805778 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -75.257583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.257583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.257583 (E_RNA) where: Base-Base interactions energy: -24.882 where: short stacking energy: -14.066 Base-Backbone interact. energy: -0.065 local terms energy: -50.310569 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -234.479945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.479945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.479945 (E_RNA) where: Base-Base interactions energy: -151.220 where: short stacking energy: -64.723 Base-Backbone interact. energy: -0.264 local terms energy: -82.995197 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -209.677084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.677084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.677084 (E_RNA) where: Base-Base interactions energy: -134.258 where: short stacking energy: -61.591 Base-Backbone interact. energy: -0.241 local terms energy: -75.177863 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.000000 Total energy: -206.630388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.630388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.630388 (E_RNA) where: Base-Base interactions energy: -139.387 where: short stacking energy: -54.617 Base-Backbone interact. energy: -0.232 local terms energy: -67.011617 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -197.783951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.783951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.783951 (E_RNA) where: Base-Base interactions energy: -124.588 where: short stacking energy: -62.942 Base-Backbone interact. energy: -0.787 local terms energy: -72.409067 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -15.852 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: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -179.550816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.550816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.550816 (E_RNA) where: Base-Base interactions energy: -107.052 where: short stacking energy: -51.203 Base-Backbone interact. energy: -0.404 local terms energy: -72.094228 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.150000 Total energy: -106.759941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.759941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.759941 (E_RNA) where: Base-Base interactions energy: -46.637 where: short stacking energy: -35.269 Base-Backbone interact. energy: -0.038 local terms energy: -60.084837 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -101.223284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.223284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.223284 (E_RNA) where: Base-Base interactions energy: -46.740 where: short stacking energy: -30.375 Base-Backbone interact. energy: -0.410 local terms energy: -54.073963 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -89.171494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.171494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.171494 (E_RNA) where: Base-Base interactions energy: -28.229 where: short stacking energy: -28.229 Base-Backbone interact. energy: -0.019 local terms energy: -60.924242 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -89.417591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.417591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.417591 (E_RNA) where: Base-Base interactions energy: -35.838 where: short stacking energy: -34.900 Base-Backbone interact. energy: -0.668 local terms energy: -52.912383 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -83.224714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.224714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.224714 (E_RNA) where: Base-Base interactions energy: -35.688 where: short stacking energy: -21.375 Base-Backbone interact. energy: -0.725 local terms energy: -46.812352 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -5.240 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: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -231.939965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.939965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.939965 (E_RNA) where: Base-Base interactions energy: -149.900 where: short stacking energy: -74.227 Base-Backbone interact. energy: 0.401 local terms energy: -82.440872 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -196.706366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.706366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.706366 (E_RNA) where: Base-Base interactions energy: -123.290 where: short stacking energy: -67.591 Base-Backbone interact. energy: -1.245 local terms energy: -72.171017 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -188.836751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.836751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.836751 (E_RNA) where: Base-Base interactions energy: -113.995 where: short stacking energy: -56.152 Base-Backbone interact. energy: -0.066 local terms energy: -74.775550 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -207.927343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.927343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.927343 (E_RNA) where: Base-Base interactions energy: -127.647 where: short stacking energy: -55.131 Base-Backbone interact. energy: -0.143 local terms energy: -80.137226 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.100000 Total energy: -165.811284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.811284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.811284 (E_RNA) where: Base-Base interactions energy: -102.072 where: short stacking energy: -42.373 Base-Backbone interact. energy: -0.454 local terms energy: -63.284818 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -94.377821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.377821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.377821 (E_RNA) where: Base-Base interactions energy: -33.331 where: short stacking energy: -33.331 Base-Backbone interact. energy: -0.114 local terms energy: -60.933252 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -116.952590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.952590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.952590 (E_RNA) where: Base-Base interactions energy: -64.251 where: short stacking energy: -47.063 Base-Backbone interact. energy: -1.289 local terms energy: -51.412598 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -86.911020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.911020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.911020 (E_RNA) where: Base-Base interactions energy: -41.055 where: short stacking energy: -23.676 Base-Backbone interact. energy: -0.379 local terms energy: -45.476915 where: bonds (distance) C4'-P energy: -9.119 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -76.874949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.874949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.874949 (E_RNA) where: Base-Base interactions energy: -26.427 where: short stacking energy: -25.308 Base-Backbone interact. energy: -0.196 local terms energy: -50.251786 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -3.635 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -92.731547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.731547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.731547 (E_RNA) where: Base-Base interactions energy: -37.596 where: short stacking energy: -22.962 Base-Backbone interact. energy: -0.090 local terms energy: -55.046182 where: bonds (distance) C4'-P energy: -10.204 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -241.919497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.919497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.919497 (E_RNA) where: Base-Base interactions energy: -152.251 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.002 local terms energy: -89.667054 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 0.950000 Total energy: -211.388152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.388152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.388152 (E_RNA) where: Base-Base interactions energy: -133.130 where: short stacking energy: -63.815 Base-Backbone interact. energy: -0.755 local terms energy: -77.503892 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -15.216 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.000000 Total energy: -222.034633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.034633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.034633 (E_RNA) where: Base-Base interactions energy: -145.792 where: short stacking energy: -71.096 Base-Backbone interact. energy: -0.047 local terms energy: -76.194981 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.050000 Total energy: -187.179317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.179317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.179317 (E_RNA) where: Base-Base interactions energy: -118.687 where: short stacking energy: -56.985 Base-Backbone interact. energy: -0.586 local terms energy: -67.906976 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -161.486041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.486041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.486041 (E_RNA) where: Base-Base interactions energy: -91.510 where: short stacking energy: -41.629 Base-Backbone interact. energy: -0.156 local terms energy: -69.819782 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -11.926 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: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -99.978121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.978121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.978121 (E_RNA) where: Base-Base interactions energy: -41.381 where: short stacking energy: -41.381 Base-Backbone interact. energy: -0.198 local terms energy: -58.398815 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -98.559568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.559568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.559568 (E_RNA) where: Base-Base interactions energy: -37.435 where: short stacking energy: -23.327 Base-Backbone interact. energy: -0.154 local terms energy: -60.970601 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -91.422419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.422419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.422419 (E_RNA) where: Base-Base interactions energy: -36.071 where: short stacking energy: -26.814 Base-Backbone interact. energy: -0.093 local terms energy: -55.257427 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -85.718236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.718236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.718236 (E_RNA) where: Base-Base interactions energy: -37.302 where: short stacking energy: -24.687 Base-Backbone interact. energy: 0.692 local terms energy: -49.108172 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -85.359852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.359852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.359852 (E_RNA) where: Base-Base interactions energy: -28.583 where: short stacking energy: -28.583 Base-Backbone interact. energy: -0.341 local terms energy: -56.435923 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -243.319843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.319843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.319843 (E_RNA) where: Base-Base interactions energy: -157.444 where: short stacking energy: -75.052 Base-Backbone interact. energy: -0.013 local terms energy: -85.863263 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -26.238 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: 73 Temperature: 0.950000 Total energy: -232.051480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.051480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.051480 (E_RNA) where: Base-Base interactions energy: -149.625 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.001 local terms energy: -82.425536 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -201.336476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.336476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.336476 (E_RNA) where: Base-Base interactions energy: -123.515 where: short stacking energy: -57.423 Base-Backbone interact. energy: -0.705 local terms energy: -77.116678 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.050000 Total energy: -192.957076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.957076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.957076 (E_RNA) where: Base-Base interactions energy: -123.401 where: short stacking energy: -47.192 Base-Backbone interact. energy: -0.110 local terms energy: -69.446569 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -159.631409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.631409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.631409 (E_RNA) where: Base-Base interactions energy: -85.842 where: short stacking energy: -33.821 Base-Backbone interact. energy: -0.155 local terms energy: -73.634453 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -14.920 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -100.421494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.421494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.421494 (E_RNA) where: Base-Base interactions energy: -37.305 where: short stacking energy: -33.711 Base-Backbone interact. energy: -0.332 local terms energy: -62.785151 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 1.200000 Total energy: -92.457285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.457285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.457285 (E_RNA) where: Base-Base interactions energy: -39.215 where: short stacking energy: -30.101 Base-Backbone interact. energy: -0.230 local terms energy: -53.012652 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -88.069943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.069943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.069943 (E_RNA) where: Base-Base interactions energy: -37.099 where: short stacking energy: -26.984 Base-Backbone interact. energy: -0.141 local terms energy: -50.829765 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -3.516 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: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -82.204717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.204717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.204717 (E_RNA) where: Base-Base interactions energy: -33.885 where: short stacking energy: -33.885 Base-Backbone interact. energy: -0.390 local terms energy: -47.929670 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -72.400028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.400028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.400028 (E_RNA) where: Base-Base interactions energy: -18.033 where: short stacking energy: -12.963 Base-Backbone interact. energy: -0.131 local terms energy: -54.236286 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: 2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -226.679734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.679734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.679734 (E_RNA) where: Base-Base interactions energy: -140.782 where: short stacking energy: -66.811 Base-Backbone interact. energy: -0.994 local terms energy: -84.903641 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 0.950000 Total energy: -235.309219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.309219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.309219 (E_RNA) where: Base-Base interactions energy: -161.226 where: short stacking energy: -73.539 Base-Backbone interact. energy: -0.002 local terms energy: -74.081169 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -9.484 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.000000 Total energy: -201.467919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.467919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.467919 (E_RNA) where: Base-Base interactions energy: -122.199 where: short stacking energy: -56.921 Base-Backbone interact. energy: -0.103 local terms energy: -79.164950 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.050000 Total energy: -192.068639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.068639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.068639 (E_RNA) where: Base-Base interactions energy: -107.281 where: short stacking energy: -63.538 Base-Backbone interact. energy: -0.157 local terms energy: -84.631554 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.100000 Total energy: -175.311419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.311419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.311419 (E_RNA) where: Base-Base interactions energy: -109.994 where: short stacking energy: -57.145 Base-Backbone interact. energy: -0.217 local terms energy: -65.100345 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -14.546 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: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -106.621031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.621031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.621031 (E_RNA) where: Base-Base interactions energy: -50.376 where: short stacking energy: -32.931 Base-Backbone interact. energy: 0.072 local terms energy: -56.316227 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -116.190396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.190396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.190396 (E_RNA) where: Base-Base interactions energy: -60.283 where: short stacking energy: -41.770 Base-Backbone interact. energy: -0.022 local terms energy: -55.885190 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -1.829 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -86.230037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.230037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.230037 (E_RNA) where: Base-Base interactions energy: -26.006 where: short stacking energy: -26.006 Base-Backbone interact. energy: -0.484 local terms energy: -59.739581 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 1.300000 Total energy: -74.972162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.972162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.972162 (E_RNA) where: Base-Base interactions energy: -18.788 where: short stacking energy: -18.788 Base-Backbone interact. energy: -0.069 local terms energy: -56.114748 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -80.769610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.769610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.769610 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -13.495 Base-Backbone interact. energy: -0.398 local terms energy: -50.406762 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: 4.136 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -242.254046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.254046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.254046 (E_RNA) where: Base-Base interactions energy: -157.761 where: short stacking energy: -74.932 Base-Backbone interact. energy: -0.000 local terms energy: -84.492758 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -240.314513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.314513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.314513 (E_RNA) where: Base-Base interactions energy: -156.146 where: short stacking energy: -66.349 Base-Backbone interact. energy: -0.478 local terms energy: -83.689964 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -224.170878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.170878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.170878 (E_RNA) where: Base-Base interactions energy: -148.784 where: short stacking energy: -69.772 Base-Backbone interact. energy: -0.014 local terms energy: -75.372622 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.050000 Total energy: -184.041210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.041210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.041210 (E_RNA) where: Base-Base interactions energy: -118.963 where: short stacking energy: -51.376 Base-Backbone interact. energy: -0.399 local terms energy: -64.678715 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -6.448 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: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -171.551834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.551834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.551834 (E_RNA) where: Base-Base interactions energy: -99.039 where: short stacking energy: -55.106 Base-Backbone interact. energy: -1.840 local terms energy: -70.672717 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.150000 Total energy: -102.696111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.696111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.696111 (E_RNA) where: Base-Base interactions energy: -40.584 where: short stacking energy: -28.232 Base-Backbone interact. energy: -0.903 local terms energy: -61.208855 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -2.244 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: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -90.351834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.351834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.351834 (E_RNA) where: Base-Base interactions energy: -32.193 where: short stacking energy: -28.357 Base-Backbone interact. energy: -0.907 local terms energy: -57.251264 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -88.545117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.545117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.545117 (E_RNA) where: Base-Base interactions energy: -33.284 where: short stacking energy: -19.670 Base-Backbone interact. energy: -0.195 local terms energy: -55.066206 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -101.302569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.302569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.302569 (E_RNA) where: Base-Base interactions energy: -49.840 where: short stacking energy: -25.453 Base-Backbone interact. energy: -0.350 local terms energy: -51.112477 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -83.858701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.858701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.858701 (E_RNA) where: Base-Base interactions energy: -37.789 where: short stacking energy: -34.756 Base-Backbone interact. energy: 1.551 local terms energy: -47.621497 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -1.379 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -234.276642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.276642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.276642 (E_RNA) where: Base-Base interactions energy: -154.825 where: short stacking energy: -71.874 Base-Backbone interact. energy: -0.007 local terms energy: -79.444176 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 0.950000 Total energy: -232.258494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.258494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.258494 (E_RNA) where: Base-Base interactions energy: -153.009 where: short stacking energy: -66.909 Base-Backbone interact. energy: -0.159 local terms energy: -79.090493 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.000000 Total energy: -215.636358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.636358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.636358 (E_RNA) where: Base-Base interactions energy: -129.058 where: short stacking energy: -66.184 Base-Backbone interact. energy: -0.676 local terms energy: -85.901591 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -173.775959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.775959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.775959 (E_RNA) where: Base-Base interactions energy: -108.126 where: short stacking energy: -44.105 Base-Backbone interact. energy: 0.629 local terms energy: -66.279046 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.100000 Total energy: -124.038103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.038103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.038103 (E_RNA) where: Base-Base interactions energy: -67.191 where: short stacking energy: -45.853 Base-Backbone interact. energy: -0.002 local terms energy: -56.845767 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.150000 Total energy: -159.083608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.083608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.083608 (E_RNA) where: Base-Base interactions energy: -95.928 where: short stacking energy: -43.327 Base-Backbone interact. energy: -1.211 local terms energy: -61.944154 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -7.394 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: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -94.485791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.485791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.485791 (E_RNA) where: Base-Base interactions energy: -35.651 where: short stacking energy: -34.059 Base-Backbone interact. energy: -0.570 local terms energy: -58.264710 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -97.678141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.678141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.678141 (E_RNA) where: Base-Base interactions energy: -34.699 where: short stacking energy: -16.970 Base-Backbone interact. energy: -0.457 local terms energy: -62.521956 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.300000 Total energy: -115.617989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.617989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.617989 (E_RNA) where: Base-Base interactions energy: -61.546 where: short stacking energy: -35.195 Base-Backbone interact. energy: -0.506 local terms energy: -53.565983 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -90.765106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.765106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.765106 (E_RNA) where: Base-Base interactions energy: -38.405 where: short stacking energy: -21.579 Base-Backbone interact. energy: -0.241 local terms energy: -52.119786 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -0.362 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: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -239.518480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.518480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.518480 (E_RNA) where: Base-Base interactions energy: -160.680 where: short stacking energy: -69.011 Base-Backbone interact. energy: -0.405 local terms energy: -78.434218 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 0.950000 Total energy: -234.157119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.157119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.157119 (E_RNA) where: Base-Base interactions energy: -159.123 where: short stacking energy: -70.217 Base-Backbone interact. energy: 0.062 local terms energy: -75.096391 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -223.352698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.352698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.352698 (E_RNA) where: Base-Base interactions energy: -146.574 where: short stacking energy: -64.424 Base-Backbone interact. energy: -0.003 local terms energy: -76.775750 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.050000 Total energy: -193.991788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.991788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.991788 (E_RNA) where: Base-Base interactions energy: -134.954 where: short stacking energy: -54.545 Base-Backbone interact. energy: 0.105 local terms energy: -59.142223 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -109.987464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.987464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.987464 (E_RNA) where: Base-Base interactions energy: -52.477 where: short stacking energy: -24.112 Base-Backbone interact. energy: -0.125 local terms energy: -57.385454 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -90.356163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.356163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.356163 (E_RNA) where: Base-Base interactions energy: -30.352 where: short stacking energy: -25.998 Base-Backbone interact. energy: -0.180 local terms energy: -59.824642 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: 1.000 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -131.926517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.926517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.926517 (E_RNA) where: Base-Base interactions energy: -80.319 where: short stacking energy: -38.762 Base-Backbone interact. energy: -0.053 local terms energy: -51.554843 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -121.040383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.040383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.040383 (E_RNA) where: Base-Base interactions energy: -65.396 where: short stacking energy: -35.920 Base-Backbone interact. energy: -0.318 local terms energy: -55.326629 where: bonds (distance) C4'-P energy: -8.605 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -5.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -136.149822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.149822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.149822 (E_RNA) where: Base-Base interactions energy: -82.465 where: short stacking energy: -40.938 Base-Backbone interact. energy: -0.101 local terms energy: -53.583851 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -76.161882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.161882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.161882 (E_RNA) where: Base-Base interactions energy: -19.575 where: short stacking energy: -19.575 Base-Backbone interact. energy: 0.327 local terms energy: -56.913665 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -243.720526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.720526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.720526 (E_RNA) where: Base-Base interactions energy: -157.316 where: short stacking energy: -69.956 Base-Backbone interact. energy: 0.420 local terms energy: -86.825157 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -236.384491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.384491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.384491 (E_RNA) where: Base-Base interactions energy: -155.855 where: short stacking energy: -65.934 Base-Backbone interact. energy: 0.036 local terms energy: -80.565784 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -216.838717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.838717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.838717 (E_RNA) where: Base-Base interactions energy: -139.930 where: short stacking energy: -57.989 Base-Backbone interact. energy: -0.039 local terms energy: -76.869412 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.050000 Total energy: -224.361536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.361536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.361536 (E_RNA) where: Base-Base interactions energy: -144.007 where: short stacking energy: -60.518 Base-Backbone interact. energy: -0.007 local terms energy: -80.347479 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 1.100000 Total energy: -115.743441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.743441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.743441 (E_RNA) where: Base-Base interactions energy: -55.961 where: short stacking energy: -34.140 Base-Backbone interact. energy: -0.469 local terms energy: -59.313892 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -121.034908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.034908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.034908 (E_RNA) where: Base-Base interactions energy: -60.417 where: short stacking energy: -38.556 Base-Backbone interact. energy: -0.477 local terms energy: -60.141580 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -115.255758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.255758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.255758 (E_RNA) where: Base-Base interactions energy: -56.991 where: short stacking energy: -31.006 Base-Backbone interact. energy: -0.193 local terms energy: -58.071365 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -100.915559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.915559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.915559 (E_RNA) where: Base-Base interactions energy: -42.615 where: short stacking energy: -22.299 Base-Backbone interact. energy: 0.480 local terms energy: -58.780329 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -88.037741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.037741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.037741 (E_RNA) where: Base-Base interactions energy: -37.267 where: short stacking energy: -25.211 Base-Backbone interact. energy: 1.656 local terms energy: -52.426299 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -90.978814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.978814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.978814 (E_RNA) where: Base-Base interactions energy: -44.245 where: short stacking energy: -23.885 Base-Backbone interact. energy: 1.696 local terms energy: -48.429999 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -1.595 tors. eta vs tors. theta energy: -0.218 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -234.506744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.506744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.506744 (E_RNA) where: Base-Base interactions energy: -152.397 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.067 local terms energy: -82.043188 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -20.942 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -230.185410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.185410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.185410 (E_RNA) where: Base-Base interactions energy: -149.612 where: short stacking energy: -67.836 Base-Backbone interact. energy: -0.004 local terms energy: -80.569529 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -229.711179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.711179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.711179 (E_RNA) where: Base-Base interactions energy: -147.187 where: short stacking energy: -64.274 Base-Backbone interact. energy: -0.127 local terms energy: -82.397244 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -21.329 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: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -207.011842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.011842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.011842 (E_RNA) where: Base-Base interactions energy: -135.872 where: short stacking energy: -58.559 Base-Backbone interact. energy: -0.000 local terms energy: -71.139712 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -109.963741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.963741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.963741 (E_RNA) where: Base-Base interactions energy: -52.104 where: short stacking energy: -31.288 Base-Backbone interact. energy: -1.362 local terms energy: -56.497715 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 1.150000 Total energy: -115.500168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.500168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.500168 (E_RNA) where: Base-Base interactions energy: -61.647 where: short stacking energy: -25.859 Base-Backbone interact. energy: -0.198 local terms energy: -53.655134 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -3.405 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -102.850599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.850599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.850599 (E_RNA) where: Base-Base interactions energy: -46.847 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.048 local terms energy: -55.955677 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -95.672608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.672608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.672608 (E_RNA) where: Base-Base interactions energy: -45.330 where: short stacking energy: -34.801 Base-Backbone interact. energy: 1.308 local terms energy: -51.651013 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: 3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -84.592347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.592347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.592347 (E_RNA) where: Base-Base interactions energy: -29.705 where: short stacking energy: -17.969 Base-Backbone interact. energy: 0.198 local terms energy: -55.085755 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -1.273 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -88.529147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.529147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.529147 (E_RNA) where: Base-Base interactions energy: -35.752 where: short stacking energy: -35.752 Base-Backbone interact. energy: -0.039 local terms energy: -52.737443 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -10.538 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -231.188322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.188322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.188322 (E_RNA) where: Base-Base interactions energy: -144.730 where: short stacking energy: -68.986 Base-Backbone interact. energy: -0.375 local terms energy: -86.084013 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -233.461104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.461104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.461104 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -65.053 Base-Backbone interact. energy: -0.301 local terms energy: -85.051113 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -223.117313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.117313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.117313 (E_RNA) where: Base-Base interactions energy: -146.363 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.679 local terms energy: -76.075914 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.050000 Total energy: -195.773135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.773135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.773135 (E_RNA) where: Base-Base interactions energy: -113.657 where: short stacking energy: -60.934 Base-Backbone interact. energy: -0.469 local terms energy: -81.647817 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.100000 Total energy: -124.485162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.485162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.485162 (E_RNA) where: Base-Base interactions energy: -60.328 where: short stacking energy: -46.519 Base-Backbone interact. energy: -0.245 local terms energy: -63.911977 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -144.970029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.970029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.970029 (E_RNA) where: Base-Base interactions energy: -82.690 where: short stacking energy: -43.189 Base-Backbone interact. energy: -1.144 local terms energy: -61.136350 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -10.176 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -112.265258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.265258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.265258 (E_RNA) where: Base-Base interactions energy: -58.577 where: short stacking energy: -31.768 Base-Backbone interact. energy: 0.346 local terms energy: -54.033737 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -87.470324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.470324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.470324 (E_RNA) where: Base-Base interactions energy: -35.555 where: short stacking energy: -31.014 Base-Backbone interact. energy: 0.683 local terms energy: -52.597841 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -9.645 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -88.059496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.059496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.059496 (E_RNA) where: Base-Base interactions energy: -40.403 where: short stacking energy: -22.687 Base-Backbone interact. energy: -0.153 local terms energy: -47.503315 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -74.577958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.577958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.577958 (E_RNA) where: Base-Base interactions energy: -21.339 where: short stacking energy: -21.339 Base-Backbone interact. energy: -0.166 local terms energy: -53.072499 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -237.966824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.966824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.966824 (E_RNA) where: Base-Base interactions energy: -155.238 where: short stacking energy: -68.410 Base-Backbone interact. energy: -0.036 local terms energy: -82.692541 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 0.950000 Total energy: -247.771323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.771323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.771323 (E_RNA) where: Base-Base interactions energy: -164.179 where: short stacking energy: -76.754 Base-Backbone interact. energy: -0.218 local terms energy: -83.374146 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -218.510440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.510440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.510440 (E_RNA) where: Base-Base interactions energy: -133.212 where: short stacking energy: -58.644 Base-Backbone interact. energy: -0.011 local terms energy: -85.287118 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -213.962212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.962212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.962212 (E_RNA) where: Base-Base interactions energy: -139.577 where: short stacking energy: -67.906 Base-Backbone interact. energy: 0.483 local terms energy: -74.868751 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -135.962664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.962664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.962664 (E_RNA) where: Base-Base interactions energy: -69.231 where: short stacking energy: -43.403 Base-Backbone interact. energy: -0.215 local terms energy: -66.516757 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -161.127838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.127838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.127838 (E_RNA) where: Base-Base interactions energy: -98.960 where: short stacking energy: -47.327 Base-Backbone interact. energy: -0.261 local terms energy: -61.907033 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -98.784449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.784449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.784449 (E_RNA) where: Base-Base interactions energy: -37.376 where: short stacking energy: -32.520 Base-Backbone interact. energy: -0.482 local terms energy: -60.926918 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -120.977557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.977557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.977557 (E_RNA) where: Base-Base interactions energy: -68.211 where: short stacking energy: -25.910 Base-Backbone interact. energy: 0.888 local terms energy: -53.654130 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -80.778334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.778334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.778334 (E_RNA) where: Base-Base interactions energy: -31.158 where: short stacking energy: -23.742 Base-Backbone interact. energy: -1.592 local terms energy: -48.028121 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -89.582790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.582790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.582790 (E_RNA) where: Base-Base interactions energy: -28.880 where: short stacking energy: -24.066 Base-Backbone interact. energy: -0.236 local terms energy: -60.467206 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -239.339359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.339359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.339359 (E_RNA) where: Base-Base interactions energy: -157.428 where: short stacking energy: -66.851 Base-Backbone interact. energy: -0.003 local terms energy: -81.908902 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 0.950000 Total energy: -233.594782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.594782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.594782 (E_RNA) where: Base-Base interactions energy: -156.552 where: short stacking energy: -67.116 Base-Backbone interact. energy: -0.141 local terms energy: -76.902247 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -21.408 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: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -210.599569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.599569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.599569 (E_RNA) where: Base-Base interactions energy: -133.340 where: short stacking energy: -64.183 Base-Backbone interact. energy: 0.972 local terms energy: -78.232523 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.050000 Total energy: -216.213587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.213587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.213587 (E_RNA) where: Base-Base interactions energy: -140.624 where: short stacking energy: -57.818 Base-Backbone interact. energy: -0.134 local terms energy: -75.456072 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -175.496279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.496279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.496279 (E_RNA) where: Base-Base interactions energy: -103.314 where: short stacking energy: -56.332 Base-Backbone interact. energy: -0.403 local terms energy: -71.780104 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -9.340 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -114.397037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.397037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.397037 (E_RNA) where: Base-Base interactions energy: -56.676 where: short stacking energy: -32.363 Base-Backbone interact. energy: -0.628 local terms energy: -57.093219 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.200000 Total energy: -122.508992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.508992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.508992 (E_RNA) where: Base-Base interactions energy: -69.839 where: short stacking energy: -39.895 Base-Backbone interact. energy: -0.036 local terms energy: -52.633857 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -2.618 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -91.166773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.166773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.166773 (E_RNA) where: Base-Base interactions energy: -38.950 where: short stacking energy: -31.336 Base-Backbone interact. energy: 0.811 local terms energy: -53.027963 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -78.689827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.689827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.689827 (E_RNA) where: Base-Base interactions energy: -25.641 where: short stacking energy: -21.456 Base-Backbone interact. energy: -0.180 local terms energy: -52.869016 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -75.074782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.074782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.074782 (E_RNA) where: Base-Base interactions energy: -19.022 where: short stacking energy: -17.830 Base-Backbone interact. energy: 0.230 local terms energy: -56.282125 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: 2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -235.458123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.458123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.458123 (E_RNA) where: Base-Base interactions energy: -152.179 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.096 local terms energy: -83.183109 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -225.591966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.591966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.591966 (E_RNA) where: Base-Base interactions energy: -142.499 where: short stacking energy: -66.170 Base-Backbone interact. energy: -0.001 local terms energy: -83.092262 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.000000 Total energy: -230.366085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.366085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.366085 (E_RNA) where: Base-Base interactions energy: -155.597 where: short stacking energy: -71.790 Base-Backbone interact. energy: 0.260 local terms energy: -75.029229 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.050000 Total energy: -227.186310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.186310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.186310 (E_RNA) where: Base-Base interactions energy: -150.284 where: short stacking energy: -68.031 Base-Backbone interact. energy: 0.096 local terms energy: -76.998548 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -160.007874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.007874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.007874 (E_RNA) where: Base-Base interactions energy: -93.799 where: short stacking energy: -46.888 Base-Backbone interact. energy: -0.205 local terms energy: -66.004497 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -13.868 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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -172.936457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.936457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.936457 (E_RNA) where: Base-Base interactions energy: -108.105 where: short stacking energy: -40.822 Base-Backbone interact. energy: -0.013 local terms energy: -64.818259 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -10.905 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.200000 Total energy: -91.247614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.247614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.247614 (E_RNA) where: Base-Base interactions energy: -41.617 where: short stacking energy: -25.808 Base-Backbone interact. energy: 0.486 local terms energy: -50.116572 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -97.846260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.846260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.846260 (E_RNA) where: Base-Base interactions energy: -51.266 where: short stacking energy: -27.734 Base-Backbone interact. energy: -0.200 local terms energy: -46.380353 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -6.682 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: 0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -80.268568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.268568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.268568 (E_RNA) where: Base-Base interactions energy: -26.709 where: short stacking energy: -18.106 Base-Backbone interact. energy: -0.418 local terms energy: -53.141663 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: 4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -71.934303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.934303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.934303 (E_RNA) where: Base-Base interactions energy: -19.603 where: short stacking energy: -10.781 Base-Backbone interact. energy: -0.608 local terms energy: -51.724067 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: 6.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -229.923925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.923925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.923925 (E_RNA) where: Base-Base interactions energy: -149.145 where: short stacking energy: -63.425 Base-Backbone interact. energy: -0.068 local terms energy: -80.711070 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -222.885844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.885844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.885844 (E_RNA) where: Base-Base interactions energy: -145.868 where: short stacking energy: -64.486 Base-Backbone interact. energy: -0.308 local terms energy: -76.709990 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -225.173406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.173406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.173406 (E_RNA) where: Base-Base interactions energy: -147.602 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.094 local terms energy: -77.477328 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -21.758 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: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -228.374780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.374780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.374780 (E_RNA) where: Base-Base interactions energy: -146.954 where: short stacking energy: -70.298 Base-Backbone interact. energy: -0.282 local terms energy: -81.139340 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -155.746966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.746966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.746966 (E_RNA) where: Base-Base interactions energy: -98.322 where: short stacking energy: -44.271 Base-Backbone interact. energy: -0.028 local terms energy: -57.397620 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -9.414 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.000 (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: 1.150000 Total energy: -176.979642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.979642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.979642 (E_RNA) where: Base-Base interactions energy: -116.078 where: short stacking energy: -53.085 Base-Backbone interact. energy: -0.143 local terms energy: -60.758337 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -9.991 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -95.496838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.496838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.496838 (E_RNA) where: Base-Base interactions energy: -41.405 where: short stacking energy: -17.617 Base-Backbone interact. energy: -0.075 local terms energy: -54.016548 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -90.128921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.128921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.128921 (E_RNA) where: Base-Base interactions energy: -39.527 where: short stacking energy: -24.865 Base-Backbone interact. energy: -0.631 local terms energy: -49.971855 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: 0.095 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: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -99.676973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.676973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.676973 (E_RNA) where: Base-Base interactions energy: -52.140 where: short stacking energy: -30.456 Base-Backbone interact. energy: -0.266 local terms energy: -47.270661 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -3.172 tors. eta vs tors. theta energy: 0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -78.392629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.392629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.392629 (E_RNA) where: Base-Base interactions energy: -34.039 where: short stacking energy: -13.524 Base-Backbone interact. energy: -0.302 local terms energy: -44.051224 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -10.281 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: 3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -232.624765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.624765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.624765 (E_RNA) where: Base-Base interactions energy: -154.300 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.292 local terms energy: -78.032346 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 0.950000 Total energy: -224.641060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.641060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.641060 (E_RNA) where: Base-Base interactions energy: -142.212 where: short stacking energy: -63.911 Base-Backbone interact. energy: -0.002 local terms energy: -82.427428 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.000000 Total energy: -226.969018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.969018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.969018 (E_RNA) where: Base-Base interactions energy: -146.905 where: short stacking energy: -69.438 Base-Backbone interact. energy: -0.100 local terms energy: -79.964212 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.050000 Total energy: -193.503081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.503081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.503081 (E_RNA) where: Base-Base interactions energy: -133.171 where: short stacking energy: -52.091 Base-Backbone interact. energy: -0.158 local terms energy: -60.174080 where: bonds (distance) C4'-P energy: -10.498 bonds (distance) P-C4' energy: -9.334 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -184.561488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.561488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.561488 (E_RNA) where: Base-Base interactions energy: -117.345 where: short stacking energy: -54.537 Base-Backbone interact. energy: -0.472 local terms energy: -66.743986 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -169.073248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.073248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.073248 (E_RNA) where: Base-Base interactions energy: -92.877 where: short stacking energy: -45.442 Base-Backbone interact. energy: -0.784 local terms energy: -75.412921 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.200000 Total energy: -98.264118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.264118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.264118 (E_RNA) where: Base-Base interactions energy: -45.690 where: short stacking energy: -34.610 Base-Backbone interact. energy: -0.895 local terms energy: -51.679383 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -89.666328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.666328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.666328 (E_RNA) where: Base-Base interactions energy: -43.310 where: short stacking energy: -27.144 Base-Backbone interact. energy: -0.050 local terms energy: -46.306150 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -5.000 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: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -78.121824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.121824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.121824 (E_RNA) where: Base-Base interactions energy: -28.303 where: short stacking energy: -24.881 Base-Backbone interact. energy: -0.094 local terms energy: -49.724698 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -88.042507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.042507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.042507 (E_RNA) where: Base-Base interactions energy: -37.615 where: short stacking energy: -27.437 Base-Backbone interact. energy: -0.481 local terms energy: -49.946875 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: 0.607 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -218.120773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.120773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.120773 (E_RNA) where: Base-Base interactions energy: -138.492 where: short stacking energy: -62.392 Base-Backbone interact. energy: -0.009 local terms energy: -79.619443 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.000 (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: 0.950000 Total energy: -228.848893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.848893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.848893 (E_RNA) where: Base-Base interactions energy: -155.455 where: short stacking energy: -69.716 Base-Backbone interact. energy: -0.003 local terms energy: -73.390968 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -11.413 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -22.907 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: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -232.353998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.353998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.353998 (E_RNA) where: Base-Base interactions energy: -150.011 where: short stacking energy: -66.007 Base-Backbone interact. energy: -0.004 local terms energy: -82.338640 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -21.729 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: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -180.235616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.235616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.235616 (E_RNA) where: Base-Base interactions energy: -111.223 where: short stacking energy: -44.787 Base-Backbone interact. energy: -0.067 local terms energy: -68.945244 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -2.286 tors. eta vs tors. theta energy: -17.385 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: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -189.667123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.667123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.667123 (E_RNA) where: Base-Base interactions energy: -119.368 where: short stacking energy: -52.387 Base-Backbone interact. energy: -0.655 local terms energy: -69.644549 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -13.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -138.208862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.208862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.208862 (E_RNA) where: Base-Base interactions energy: -72.348 where: short stacking energy: -46.626 Base-Backbone interact. energy: -0.355 local terms energy: -65.505548 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -117.484387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.484387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.484387 (E_RNA) where: Base-Base interactions energy: -59.714 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.388 local terms energy: -57.383103 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -1.024 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: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -107.506192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.506192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.506192 (E_RNA) where: Base-Base interactions energy: -57.247 where: short stacking energy: -29.762 Base-Backbone interact. energy: -0.126 local terms energy: -50.133631 where: bonds (distance) C4'-P energy: -8.143 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -0.460 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: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -80.046345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.046345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.046345 (E_RNA) where: Base-Base interactions energy: -28.556 where: short stacking energy: -19.925 Base-Backbone interact. energy: -0.153 local terms energy: -51.336981 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: 2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -85.495659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.495659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.495659 (E_RNA) where: Base-Base interactions energy: -26.269 where: short stacking energy: -22.333 Base-Backbone interact. energy: -0.165 local terms energy: -59.061340 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -234.004732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.004732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.004732 (E_RNA) where: Base-Base interactions energy: -156.469 where: short stacking energy: -72.799 Base-Backbone interact. energy: -0.096 local terms energy: -77.439396 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -23.542 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: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -237.123037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.123037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.123037 (E_RNA) where: Base-Base interactions energy: -159.283 where: short stacking energy: -71.373 Base-Backbone interact. energy: 0.405 local terms energy: -78.244806 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.000000 Total energy: -238.165713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.165713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.165713 (E_RNA) where: Base-Base interactions energy: -156.649 where: short stacking energy: -71.124 Base-Backbone interact. energy: -0.008 local terms energy: -81.508986 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -184.533496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.533496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.533496 (E_RNA) where: Base-Base interactions energy: -114.825 where: short stacking energy: -49.630 Base-Backbone interact. energy: -1.045 local terms energy: -68.663404 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.100000 Total energy: -168.777068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.777068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.777068 (E_RNA) where: Base-Base interactions energy: -110.518 where: short stacking energy: -57.325 Base-Backbone interact. energy: -0.022 local terms energy: -58.236932 where: bonds (distance) C4'-P energy: -8.888 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.150000 Total energy: -148.480877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.480877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.480877 (E_RNA) where: Base-Base interactions energy: -86.011 where: short stacking energy: -45.643 Base-Backbone interact. energy: -0.326 local terms energy: -62.143447 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.200000 Total energy: -137.379485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.379485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.379485 (E_RNA) where: Base-Base interactions energy: -75.742 where: short stacking energy: -41.931 Base-Backbone interact. energy: 2.070 local terms energy: -63.708236 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -5.724 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -79.340108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.340108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.340108 (E_RNA) where: Base-Base interactions energy: -38.960 where: short stacking energy: -34.883 Base-Backbone interact. energy: -0.144 local terms energy: -40.236544 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -7.843 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -88.133628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.133628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.133628 (E_RNA) where: Base-Base interactions energy: -32.795 where: short stacking energy: -20.874 Base-Backbone interact. energy: -0.595 local terms energy: -54.743253 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -1.360 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -76.044602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.044602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.044602 (E_RNA) where: Base-Base interactions energy: -24.527 where: short stacking energy: -22.296 Base-Backbone interact. energy: -0.158 local terms energy: -51.359570 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: 0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -231.399235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.399235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.399235 (E_RNA) where: Base-Base interactions energy: -146.522 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.006 local terms energy: -84.871586 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -229.961939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.961939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.961939 (E_RNA) where: Base-Base interactions energy: -153.189 where: short stacking energy: -65.914 Base-Backbone interact. energy: -0.109 local terms energy: -76.663869 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -229.794819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.794819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.794819 (E_RNA) where: Base-Base interactions energy: -153.633 where: short stacking energy: -66.580 Base-Backbone interact. energy: 0.088 local terms energy: -76.250299 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -160.071168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.071168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.071168 (E_RNA) where: Base-Base interactions energy: -89.521 where: short stacking energy: -50.590 Base-Backbone interact. energy: -0.001 local terms energy: -70.549146 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -175.546563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.546563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.546563 (E_RNA) where: Base-Base interactions energy: -111.870 where: short stacking energy: -40.739 Base-Backbone interact. energy: -0.497 local terms energy: -63.180298 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -166.461722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.461722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.461722 (E_RNA) where: Base-Base interactions energy: -103.569 where: short stacking energy: -45.408 Base-Backbone interact. energy: 0.465 local terms energy: -63.357538 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -1.524 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -113.402491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.402491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.402491 (E_RNA) where: Base-Base interactions energy: -55.592 where: short stacking energy: -36.164 Base-Backbone interact. energy: -1.114 local terms energy: -56.696599 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -1.749 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -94.856755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.856755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.856755 (E_RNA) where: Base-Base interactions energy: -36.866 where: short stacking energy: -34.535 Base-Backbone interact. energy: -0.108 local terms energy: -57.883547 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -86.618213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.618213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.618213 (E_RNA) where: Base-Base interactions energy: -27.991 where: short stacking energy: -26.808 Base-Backbone interact. energy: -0.168 local terms energy: -58.459608 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -6.751 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -83.104949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.104949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.104949 (E_RNA) where: Base-Base interactions energy: -26.282 where: short stacking energy: -16.218 Base-Backbone interact. energy: -0.125 local terms energy: -56.698272 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: -4.023 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: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -237.191549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.191549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.191549 (E_RNA) where: Base-Base interactions energy: -149.446 where: short stacking energy: -83.873 Base-Backbone interact. energy: 0.134 local terms energy: -87.879644 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 0.950000 Total energy: -227.903587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.903587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.903587 (E_RNA) where: Base-Base interactions energy: -143.684 where: short stacking energy: -71.245 Base-Backbone interact. energy: -0.001 local terms energy: -84.218911 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.000000 Total energy: -230.132751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.132751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.132751 (E_RNA) where: Base-Base interactions energy: -151.302 where: short stacking energy: -69.555 Base-Backbone interact. energy: -0.149 local terms energy: -78.681664 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.050000 Total energy: -206.122628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.122628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.122628 (E_RNA) where: Base-Base interactions energy: -136.353 where: short stacking energy: -71.896 Base-Backbone interact. energy: -0.001 local terms energy: -69.768665 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -170.704181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.704181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.704181 (E_RNA) where: Base-Base interactions energy: -105.267 where: short stacking energy: -48.069 Base-Backbone interact. energy: -0.079 local terms energy: -65.357921 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.150000 Total energy: -190.868634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.868634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.868634 (E_RNA) where: Base-Base interactions energy: -122.222 where: short stacking energy: -55.980 Base-Backbone interact. energy: -0.669 local terms energy: -67.978160 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -95.095256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.095256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.095256 (E_RNA) where: Base-Base interactions energy: -40.528 where: short stacking energy: -39.276 Base-Backbone interact. energy: -0.181 local terms energy: -54.386151 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -102.189190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.189190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.189190 (E_RNA) where: Base-Base interactions energy: -36.694 where: short stacking energy: -34.211 Base-Backbone interact. energy: -0.090 local terms energy: -65.405791 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -94.155083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.155083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.155083 (E_RNA) where: Base-Base interactions energy: -43.128 where: short stacking energy: -43.128 Base-Backbone interact. energy: -0.103 local terms energy: -50.924194 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -81.073583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.073583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.073583 (E_RNA) where: Base-Base interactions energy: -41.095 where: short stacking energy: -20.925 Base-Backbone interact. energy: -0.312 local terms energy: -39.667301 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: 3.199 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -237.022311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.022311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.022311 (E_RNA) where: Base-Base interactions energy: -151.046 where: short stacking energy: -73.207 Base-Backbone interact. energy: -0.004 local terms energy: -85.972761 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -25.361 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: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -237.404325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.404325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.404325 (E_RNA) where: Base-Base interactions energy: -159.148 where: short stacking energy: -78.906 Base-Backbone interact. energy: -0.074 local terms energy: -78.182649 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.000000 Total energy: -225.056980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.056980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.056980 (E_RNA) where: Base-Base interactions energy: -143.270 where: short stacking energy: -62.886 Base-Backbone interact. energy: -0.024 local terms energy: -81.762502 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -217.476137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.476137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.476137 (E_RNA) where: Base-Base interactions energy: -141.083 where: short stacking energy: -77.476 Base-Backbone interact. energy: -0.633 local terms energy: -75.760959 where: bonds (distance) C4'-P energy: -10.954 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.100000 Total energy: -179.500758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.500758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.500758 (E_RNA) where: Base-Base interactions energy: -114.634 where: short stacking energy: -41.822 Base-Backbone interact. energy: -0.595 local terms energy: -64.270988 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -10.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -175.535400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.535400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.535400 (E_RNA) where: Base-Base interactions energy: -110.684 where: short stacking energy: -46.758 Base-Backbone interact. energy: -0.793 local terms energy: -64.059305 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -99.427578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.427578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.427578 (E_RNA) where: Base-Base interactions energy: -38.789 where: short stacking energy: -38.789 Base-Backbone interact. energy: -0.082 local terms energy: -60.556641 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -96.189123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.189123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.189123 (E_RNA) where: Base-Base interactions energy: -40.895 where: short stacking energy: -29.737 Base-Backbone interact. energy: -2.683 local terms energy: -52.610830 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: 2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -81.849459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.849459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.849459 (E_RNA) where: Base-Base interactions energy: -26.891 where: short stacking energy: -20.406 Base-Backbone interact. energy: -0.264 local terms energy: -54.693616 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: 4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -76.739152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.739152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.739152 (E_RNA) where: Base-Base interactions energy: -36.930 where: short stacking energy: -22.064 Base-Backbone interact. energy: -0.154 local terms energy: -39.655253 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -6.865 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -239.943867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.943867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.943867 (E_RNA) where: Base-Base interactions energy: -149.347 where: short stacking energy: -76.082 Base-Backbone interact. energy: -0.005 local terms energy: -90.592005 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 0.950000 Total energy: -226.991567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.991567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.991567 (E_RNA) where: Base-Base interactions energy: -143.232 where: short stacking energy: -74.234 Base-Backbone interact. energy: 0.237 local terms energy: -83.996442 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -228.691046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.691046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.691046 (E_RNA) where: Base-Base interactions energy: -156.982 where: short stacking energy: -69.144 Base-Backbone interact. energy: -0.102 local terms energy: -71.606425 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -181.559789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.559789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.559789 (E_RNA) where: Base-Base interactions energy: -113.687 where: short stacking energy: -43.808 Base-Backbone interact. energy: -0.628 local terms energy: -67.244947 where: bonds (distance) C4'-P energy: -9.807 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -184.361909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.361909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.361909 (E_RNA) where: Base-Base interactions energy: -115.495 where: short stacking energy: -55.612 Base-Backbone interact. energy: -0.693 local terms energy: -68.173899 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -15.287 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: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -174.709698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.709698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.709698 (E_RNA) where: Base-Base interactions energy: -102.338 where: short stacking energy: -49.877 Base-Backbone interact. energy: -0.948 local terms energy: -71.423687 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -89.393011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.393011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.393011 (E_RNA) where: Base-Base interactions energy: -34.926 where: short stacking energy: -31.655 Base-Backbone interact. energy: -0.139 local terms energy: -54.328131 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -131.640111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.640111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.640111 (E_RNA) where: Base-Base interactions energy: -76.309 where: short stacking energy: -29.989 Base-Backbone interact. energy: 0.094 local terms energy: -55.424518 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -4.244 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -105.038624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.038624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.038624 (E_RNA) where: Base-Base interactions energy: -42.106 where: short stacking energy: -31.975 Base-Backbone interact. energy: -1.145 local terms energy: -61.786992 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -84.633322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.633322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.633322 (E_RNA) where: Base-Base interactions energy: -32.375 where: short stacking energy: -23.206 Base-Backbone interact. energy: -0.074 local terms energy: -52.183738 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -9.743 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -229.948817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.948817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.948817 (E_RNA) where: Base-Base interactions energy: -147.663 where: short stacking energy: -65.953 Base-Backbone interact. energy: -0.374 local terms energy: -81.912272 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 0.950000 Total energy: -247.781592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.781592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.781592 (E_RNA) where: Base-Base interactions energy: -159.272 where: short stacking energy: -74.330 Base-Backbone interact. energy: -0.852 local terms energy: -87.658200 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -241.483616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.483616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.483616 (E_RNA) where: Base-Base interactions energy: -161.745 where: short stacking energy: -74.067 Base-Backbone interact. energy: -0.003 local terms energy: -79.736382 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -177.443414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.443414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.443414 (E_RNA) where: Base-Base interactions energy: -116.190 where: short stacking energy: -53.687 Base-Backbone interact. energy: -0.642 local terms energy: -60.611324 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -3.353 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.100000 Total energy: -191.264161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.264161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.264161 (E_RNA) where: Base-Base interactions energy: -119.911 where: short stacking energy: -59.486 Base-Backbone interact. energy: 0.905 local terms energy: -72.258835 where: bonds (distance) C4'-P energy: -8.578 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.150000 Total energy: -161.755699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.755699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.755699 (E_RNA) where: Base-Base interactions energy: -97.912 where: short stacking energy: -46.519 Base-Backbone interact. energy: 1.227 local terms energy: -65.069773 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -127.418918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.418918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.418918 (E_RNA) where: Base-Base interactions energy: -72.246 where: short stacking energy: -30.974 Base-Backbone interact. energy: 0.335 local terms energy: -55.507796 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -82.321689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.321689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.321689 (E_RNA) where: Base-Base interactions energy: -32.131 where: short stacking energy: -28.680 Base-Backbone interact. energy: -0.219 local terms energy: -49.971653 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -7.316 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -92.717463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.717463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.717463 (E_RNA) where: Base-Base interactions energy: -34.923 where: short stacking energy: -26.273 Base-Backbone interact. energy: -0.738 local terms energy: -57.057184 where: bonds (distance) C4'-P energy: -9.729 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -96.628709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.628709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.628709 (E_RNA) where: Base-Base interactions energy: -38.232 where: short stacking energy: -38.232 Base-Backbone interact. energy: -0.040 local terms energy: -58.356699 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -6.153 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: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -239.153731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.153731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.153731 (E_RNA) where: Base-Base interactions energy: -156.526 where: short stacking energy: -76.533 Base-Backbone interact. energy: -0.005 local terms energy: -82.622667 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -19.942 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: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -237.028303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.028303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.028303 (E_RNA) where: Base-Base interactions energy: -154.064 where: short stacking energy: -74.159 Base-Backbone interact. energy: -0.033 local terms energy: -82.930811 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -23.982 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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -220.440043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.440043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.440043 (E_RNA) where: Base-Base interactions energy: -142.471 where: short stacking energy: -69.010 Base-Backbone interact. energy: -0.010 local terms energy: -77.959434 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 1.050000 Total energy: -202.690229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.690229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.690229 (E_RNA) where: Base-Base interactions energy: -126.959 where: short stacking energy: -68.535 Base-Backbone interact. energy: -0.728 local terms energy: -75.003085 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 1.100000 Total energy: -170.936370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.936370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.936370 (E_RNA) where: Base-Base interactions energy: -104.120 where: short stacking energy: -38.989 Base-Backbone interact. energy: -0.354 local terms energy: -66.462295 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 1.150000 Total energy: -147.370470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.370470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.370470 (E_RNA) where: Base-Base interactions energy: -88.167 where: short stacking energy: -47.424 Base-Backbone interact. energy: -0.060 local terms energy: -59.143728 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -112.827905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.827905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.827905 (E_RNA) where: Base-Base interactions energy: -56.101 where: short stacking energy: -30.237 Base-Backbone interact. energy: -0.117 local terms energy: -56.609970 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -86.866178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.866178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.866178 (E_RNA) where: Base-Base interactions energy: -40.298 where: short stacking energy: -29.587 Base-Backbone interact. energy: 2.075 local terms energy: -48.642589 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -88.856936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.856936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.856936 (E_RNA) where: Base-Base interactions energy: -33.810 where: short stacking energy: -33.810 Base-Backbone interact. energy: -0.335 local terms energy: -54.712097 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -84.096211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.096211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.096211 (E_RNA) where: Base-Base interactions energy: -35.659 where: short stacking energy: -28.536 Base-Backbone interact. energy: -0.140 local terms energy: -48.297210 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: 0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -243.242610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.242610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.242610 (E_RNA) where: Base-Base interactions energy: -161.850 where: short stacking energy: -71.897 Base-Backbone interact. energy: -0.006 local terms energy: -81.387011 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -20.153 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: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -234.035497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.035497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.035497 (E_RNA) where: Base-Base interactions energy: -151.787 where: short stacking energy: -66.985 Base-Backbone interact. energy: -0.063 local terms energy: -82.185390 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -202.222014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.222014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.222014 (E_RNA) where: Base-Base interactions energy: -122.001 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.583 local terms energy: -79.637965 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -17.542 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: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -222.994604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.994604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.994604 (E_RNA) where: Base-Base interactions energy: -138.993 where: short stacking energy: -67.982 Base-Backbone interact. energy: -0.436 local terms energy: -83.566085 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -23.040 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -182.773535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.773535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.773535 (E_RNA) where: Base-Base interactions energy: -107.574 where: short stacking energy: -53.226 Base-Backbone interact. energy: -0.132 local terms energy: -75.067760 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (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: 94 Temperature: 1.150000 Total energy: -120.847150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.847150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.847150 (E_RNA) where: Base-Base interactions energy: -56.794 where: short stacking energy: -27.965 Base-Backbone interact. energy: -0.558 local terms energy: -63.494380 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -138.692831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.692831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.692831 (E_RNA) where: Base-Base interactions energy: -76.833 where: short stacking energy: -45.240 Base-Backbone interact. energy: -0.342 local terms energy: -61.517666 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -85.467990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.467990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.467990 (E_RNA) where: Base-Base interactions energy: -38.922 where: short stacking energy: -33.337 Base-Backbone interact. energy: 0.417 local terms energy: -46.963079 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -80.794447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.794447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.794447 (E_RNA) where: Base-Base interactions energy: -26.275 where: short stacking energy: -26.275 Base-Backbone interact. energy: -0.053 local terms energy: -54.466200 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -9.034 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -90.902931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.902931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.902931 (E_RNA) where: Base-Base interactions energy: -28.263 where: short stacking energy: -28.263 Base-Backbone interact. energy: -0.088 local terms energy: -62.551026 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -240.185933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.185933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.185933 (E_RNA) where: Base-Base interactions energy: -148.862 where: short stacking energy: -68.885 Base-Backbone interact. energy: -0.473 local terms energy: -90.850801 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -233.089555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.089555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.089555 (E_RNA) where: Base-Base interactions energy: -156.989 where: short stacking energy: -64.525 Base-Backbone interact. energy: -0.160 local terms energy: -75.940632 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -208.846760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.846760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.846760 (E_RNA) where: Base-Base interactions energy: -131.918 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.742 local terms energy: -76.187053 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -228.460193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.460193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.460193 (E_RNA) where: Base-Base interactions energy: -151.334 where: short stacking energy: -67.046 Base-Backbone interact. energy: 2.178 local terms energy: -79.304373 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -218.949918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.949918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.949918 (E_RNA) where: Base-Base interactions energy: -142.460 where: short stacking energy: -66.958 Base-Backbone interact. energy: -0.637 local terms energy: -75.853382 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -95.947322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.947322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.947322 (E_RNA) where: Base-Base interactions energy: -37.448 where: short stacking energy: -28.712 Base-Backbone interact. energy: -0.064 local terms energy: -58.434879 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.200000 Total energy: -126.633615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.633615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.633615 (E_RNA) where: Base-Base interactions energy: -68.630 where: short stacking energy: -35.938 Base-Backbone interact. energy: -2.123 local terms energy: -55.880129 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -92.800789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.800789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.800789 (E_RNA) where: Base-Base interactions energy: -36.035 where: short stacking energy: -29.658 Base-Backbone interact. energy: -0.331 local terms energy: -56.434204 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -95.491879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.491879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.491879 (E_RNA) where: Base-Base interactions energy: -37.701 where: short stacking energy: -37.701 Base-Backbone interact. energy: -0.092 local terms energy: -57.698978 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -73.618220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.618220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.618220 (E_RNA) where: Base-Base interactions energy: -26.221 where: short stacking energy: -22.875 Base-Backbone interact. energy: 0.363 local terms energy: -47.759893 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -3.464 tors. eta vs tors. theta energy: 4.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -247.278029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.278029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.278029 (E_RNA) where: Base-Base interactions energy: -163.392 where: short stacking energy: -76.066 Base-Backbone interact. energy: -0.009 local terms energy: -83.876992 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 0.950000 Total energy: -222.780219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.780219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.780219 (E_RNA) where: Base-Base interactions energy: -143.509 where: short stacking energy: -63.468 Base-Backbone interact. energy: -0.310 local terms energy: -78.960991 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -226.963786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.963786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.963786 (E_RNA) where: Base-Base interactions energy: -147.751 where: short stacking energy: -65.935 Base-Backbone interact. energy: -0.220 local terms energy: -78.992967 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 1.050000 Total energy: -204.597899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.597899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.597899 (E_RNA) where: Base-Base interactions energy: -133.810 where: short stacking energy: -54.537 Base-Backbone interact. energy: -0.005 local terms energy: -70.783189 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -108.256014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.256014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.256014 (E_RNA) where: Base-Base interactions energy: -47.425 where: short stacking energy: -35.455 Base-Backbone interact. energy: -0.124 local terms energy: -60.707017 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -193.230763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.230763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.230763 (E_RNA) where: Base-Base interactions energy: -116.433 where: short stacking energy: -55.229 Base-Backbone interact. energy: -0.003 local terms energy: -76.795023 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -22.858 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: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -99.681775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.681775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.681775 (E_RNA) where: Base-Base interactions energy: -43.744 where: short stacking energy: -29.962 Base-Backbone interact. energy: -0.311 local terms energy: -55.626679 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -1.674 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -106.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167035 (E_RNA) where: Base-Base interactions energy: -41.096 where: short stacking energy: -32.229 Base-Backbone interact. energy: -0.134 local terms energy: -64.937034 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -88.122692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.122692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.122692 (E_RNA) where: Base-Base interactions energy: -32.219 where: short stacking energy: -27.770 Base-Backbone interact. energy: -0.012 local terms energy: -55.891195 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: 1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -79.482174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.482174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.482174 (E_RNA) where: Base-Base interactions energy: -27.347 where: short stacking energy: -26.296 Base-Backbone interact. energy: 0.753 local terms energy: -52.888148 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -244.003174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.003174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.003174 (E_RNA) where: Base-Base interactions energy: -156.836 where: short stacking energy: -68.754 Base-Backbone interact. energy: -0.002 local terms energy: -87.165622 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -237.349031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.349031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.349031 (E_RNA) where: Base-Base interactions energy: -156.923 where: short stacking energy: -64.033 Base-Backbone interact. energy: -0.071 local terms energy: -80.355149 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -232.427979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.427979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.427979 (E_RNA) where: Base-Base interactions energy: -150.803 where: short stacking energy: -63.489 Base-Backbone interact. energy: -0.186 local terms energy: -81.438972 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -21.366 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: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -203.616727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.616727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.616727 (E_RNA) where: Base-Base interactions energy: -121.370 where: short stacking energy: -59.001 Base-Backbone interact. energy: -0.127 local terms energy: -82.120540 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -112.600065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.600065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.600065 (E_RNA) where: Base-Base interactions energy: -60.860 where: short stacking energy: -38.124 Base-Backbone interact. energy: -0.196 local terms energy: -51.543414 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -186.416136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.416136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.416136 (E_RNA) where: Base-Base interactions energy: -114.121 where: short stacking energy: -54.533 Base-Backbone interact. energy: -0.010 local terms energy: -72.284966 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -9.115 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.000 (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: 97 Temperature: 1.200000 Total energy: -98.310561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.310561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.310561 (E_RNA) where: Base-Base interactions energy: -38.683 where: short stacking energy: -38.683 Base-Backbone interact. energy: -0.106 local terms energy: -59.521656 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -3.516 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -83.365516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.365516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.365516 (E_RNA) where: Base-Base interactions energy: -35.706 where: short stacking energy: -27.076 Base-Backbone interact. energy: -0.093 local terms energy: -47.566210 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -10.487 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -84.521557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.521557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.521557 (E_RNA) where: Base-Base interactions energy: -21.911 where: short stacking energy: -15.607 Base-Backbone interact. energy: -0.764 local terms energy: -61.846743 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -75.916217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.916217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.916217 (E_RNA) where: Base-Base interactions energy: -21.248 where: short stacking energy: -16.810 Base-Backbone interact. energy: -0.361 local terms energy: -54.307109 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -239.615806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.615806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.615806 (E_RNA) where: Base-Base interactions energy: -157.052 where: short stacking energy: -65.082 Base-Backbone interact. energy: -0.142 local terms energy: -82.421476 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 0.950000 Total energy: -239.698659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.698659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.698659 (E_RNA) where: Base-Base interactions energy: -155.000 where: short stacking energy: -72.004 Base-Backbone interact. energy: -0.598 local terms energy: -84.100799 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -227.329886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.329886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.329886 (E_RNA) where: Base-Base interactions energy: -152.782 where: short stacking energy: -65.571 Base-Backbone interact. energy: -0.727 local terms energy: -73.820596 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -204.681738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.681738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.681738 (E_RNA) where: Base-Base interactions energy: -127.588 where: short stacking energy: -72.968 Base-Backbone interact. energy: -0.102 local terms energy: -76.991936 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -190.501418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.501418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.501418 (E_RNA) where: Base-Base interactions energy: -124.969 where: short stacking energy: -48.823 Base-Backbone interact. energy: -0.021 local terms energy: -65.511273 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -102.103192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.103192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.103192 (E_RNA) where: Base-Base interactions energy: -46.850 where: short stacking energy: -28.289 Base-Backbone interact. energy: -0.188 local terms energy: -55.065553 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: 0.642 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 1.200000 Total energy: -93.609219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.609219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.609219 (E_RNA) where: Base-Base interactions energy: -44.666 where: short stacking energy: -44.666 Base-Backbone interact. energy: -0.080 local terms energy: -48.863516 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -8.048 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -92.203421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.203421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.203421 (E_RNA) where: Base-Base interactions energy: -34.711 where: short stacking energy: -31.253 Base-Backbone interact. energy: 0.163 local terms energy: -57.654538 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -2.100 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -80.895373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.895373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.895373 (E_RNA) where: Base-Base interactions energy: -34.270 where: short stacking energy: -20.120 Base-Backbone interact. energy: -0.141 local terms energy: -46.483969 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -3.012 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: 5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -75.928795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.928795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.928795 (E_RNA) where: Base-Base interactions energy: -25.945 where: short stacking energy: -25.075 Base-Backbone interact. energy: 1.079 local terms energy: -51.062086 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -242.375200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.375200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.375200 (E_RNA) where: Base-Base interactions energy: -166.085 where: short stacking energy: -75.444 Base-Backbone interact. energy: 0.298 local terms energy: -76.587547 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.000 (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: 0.950000 Total energy: -223.685405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.685405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.685405 (E_RNA) where: Base-Base interactions energy: -142.207 where: short stacking energy: -60.173 Base-Backbone interact. energy: -0.125 local terms energy: -81.353709 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -224.028989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.028989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.028989 (E_RNA) where: Base-Base interactions energy: -143.834 where: short stacking energy: -58.642 Base-Backbone interact. energy: -0.053 local terms energy: -80.142232 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -21.096 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -198.222888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.222888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.222888 (E_RNA) where: Base-Base interactions energy: -128.065 where: short stacking energy: -48.750 Base-Backbone interact. energy: -0.347 local terms energy: -69.811077 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.100000 Total energy: -190.414515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.414515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.414515 (E_RNA) where: Base-Base interactions energy: -121.725 where: short stacking energy: -63.923 Base-Backbone interact. energy: -0.194 local terms energy: -68.495640 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.150000 Total energy: -97.736815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.736815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.736815 (E_RNA) where: Base-Base interactions energy: -32.933 where: short stacking energy: -32.675 Base-Backbone interact. energy: -0.122 local terms energy: -64.682052 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -101.520075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.520075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.520075 (E_RNA) where: Base-Base interactions energy: -38.754 where: short stacking energy: -31.873 Base-Backbone interact. energy: -2.356 local terms energy: -60.410391 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -4.398 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -95.678373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.678373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.678373 (E_RNA) where: Base-Base interactions energy: -38.819 where: short stacking energy: -30.428 Base-Backbone interact. energy: -0.286 local terms energy: -56.573134 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -80.110274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.110274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.110274 (E_RNA) where: Base-Base interactions energy: -28.086 where: short stacking energy: -28.286 Base-Backbone interact. energy: -0.172 local terms energy: -51.853030 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -6.887 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -5.861 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: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -84.707583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.707583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.707583 (E_RNA) where: Base-Base interactions energy: -36.835 where: short stacking energy: -12.359 Base-Backbone interact. energy: -0.222 local terms energy: -47.650166 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: 2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -238.009310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.009310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.009310 (E_RNA) where: Base-Base interactions energy: -157.610 where: short stacking energy: -71.572 Base-Backbone interact. energy: -0.659 local terms energy: -79.740505 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -233.897604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.897604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.897604 (E_RNA) where: Base-Base interactions energy: -152.626 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.006 local terms energy: -81.266175 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -224.173093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.173093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.173093 (E_RNA) where: Base-Base interactions energy: -145.770 where: short stacking energy: -63.198 Base-Backbone interact. energy: 0.133 local terms energy: -78.536122 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -17.291 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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -194.830577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.830577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.830577 (E_RNA) where: Base-Base interactions energy: -118.056 where: short stacking energy: -56.967 Base-Backbone interact. energy: -0.004 local terms energy: -76.770224 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (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: 100 Temperature: 1.100000 Total energy: -197.692189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.692189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.692189 (E_RNA) where: Base-Base interactions energy: -123.377 where: short stacking energy: -61.354 Base-Backbone interact. energy: -0.013 local terms energy: -74.302235 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -10.283 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -95.379504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.379504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.379504 (E_RNA) where: Base-Base interactions energy: -40.371 where: short stacking energy: -33.213 Base-Backbone interact. energy: -0.492 local terms energy: -54.516533 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -9.457 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -119.077769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.077769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.077769 (E_RNA) where: Base-Base interactions energy: -58.316 where: short stacking energy: -33.898 Base-Backbone interact. energy: -0.528 local terms energy: -60.233041 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -10.599 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -2.297 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -79.092361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.092361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.092361 (E_RNA) where: Base-Base interactions energy: -29.365 where: short stacking energy: -17.699 Base-Backbone interact. energy: -0.220 local terms energy: -49.506744 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -9.217 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -93.825779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.825779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.825779 (E_RNA) where: Base-Base interactions energy: -44.586 where: short stacking energy: -17.183 Base-Backbone interact. energy: 1.409 local terms energy: -50.649394 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -82.111418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.111418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.111418 (E_RNA) where: Base-Base interactions energy: -23.695 where: short stacking energy: -23.695 Base-Backbone interact. energy: -0.000 local terms energy: -58.415824 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -6.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -235.847350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.847350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.847350 (E_RNA) where: Base-Base interactions energy: -152.067 where: short stacking energy: -67.546 Base-Backbone interact. energy: -0.826 local terms energy: -82.954483 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -242.048045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.048045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.048045 (E_RNA) where: Base-Base interactions energy: -157.442 where: short stacking energy: -72.351 Base-Backbone interact. energy: -0.005 local terms energy: -84.601125 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -234.242221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.242221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.242221 (E_RNA) where: Base-Base interactions energy: -157.817 where: short stacking energy: -67.235 Base-Backbone interact. energy: -0.090 local terms energy: -76.334757 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -207.064037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.064037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.064037 (E_RNA) where: Base-Base interactions energy: -134.978 where: short stacking energy: -61.429 Base-Backbone interact. energy: -0.373 local terms energy: -71.713414 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 1.100000 Total energy: -196.258715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.258715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.258715 (E_RNA) where: Base-Base interactions energy: -113.497 where: short stacking energy: -58.041 Base-Backbone interact. energy: -0.836 local terms energy: -81.925906 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -19.965 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: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -117.714257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.714257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.714257 (E_RNA) where: Base-Base interactions energy: -62.012 where: short stacking energy: -33.969 Base-Backbone interact. energy: -0.686 local terms energy: -55.016192 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -91.173562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.173562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.173562 (E_RNA) where: Base-Base interactions energy: -35.414 where: short stacking energy: -28.242 Base-Backbone interact. energy: -0.294 local terms energy: -55.466026 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -104.185163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.185163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.185163 (E_RNA) where: Base-Base interactions energy: -50.200 where: short stacking energy: -23.035 Base-Backbone interact. energy: -0.222 local terms energy: -53.763884 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -85.317867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.317867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.317867 (E_RNA) where: Base-Base interactions energy: -26.011 where: short stacking energy: -25.146 Base-Backbone interact. energy: -0.478 local terms energy: -58.828747 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -79.380578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.380578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.380578 (E_RNA) where: Base-Base interactions energy: -33.218 where: short stacking energy: -32.477 Base-Backbone interact. energy: -0.176 local terms energy: -45.985993 where: bonds (distance) C4'-P energy: -11.376 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -2.586 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -243.412860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.412860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.412860 (E_RNA) where: Base-Base interactions energy: -157.886 where: short stacking energy: -71.673 Base-Backbone interact. energy: -0.205 local terms energy: -85.322023 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -224.833528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.833528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.833528 (E_RNA) where: Base-Base interactions energy: -149.155 where: short stacking energy: -58.271 Base-Backbone interact. energy: -0.015 local terms energy: -75.663448 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -19.236 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: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -225.974294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.974294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.974294 (E_RNA) where: Base-Base interactions energy: -151.774 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.708 local terms energy: -73.491907 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -10.623 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -230.041421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.041421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.041421 (E_RNA) where: Base-Base interactions energy: -153.257 where: short stacking energy: -64.779 Base-Backbone interact. energy: -0.587 local terms energy: -76.197337 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -189.195373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.195373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.195373 (E_RNA) where: Base-Base interactions energy: -115.999 where: short stacking energy: -51.227 Base-Backbone interact. energy: -0.118 local terms energy: -73.078326 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 1.150000 Total energy: -119.626101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.626101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.626101 (E_RNA) where: Base-Base interactions energy: -68.877 where: short stacking energy: -45.752 Base-Backbone interact. energy: -0.958 local terms energy: -49.790531 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -98.435202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.435202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.435202 (E_RNA) where: Base-Base interactions energy: -37.120 where: short stacking energy: -37.120 Base-Backbone interact. energy: -0.104 local terms energy: -61.210570 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -89.366052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.366052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.366052 (E_RNA) where: Base-Base interactions energy: -45.573 where: short stacking energy: -30.535 Base-Backbone interact. energy: -0.042 local terms energy: -43.750578 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: 6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -80.545878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.545878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.545878 (E_RNA) where: Base-Base interactions energy: -26.726 where: short stacking energy: -20.739 Base-Backbone interact. energy: -0.125 local terms energy: -53.695713 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -0.719 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -76.252584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.252584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.252584 (E_RNA) where: Base-Base interactions energy: -27.907 where: short stacking energy: -28.107 Base-Backbone interact. energy: -0.191 local terms energy: -48.154827 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -239.855132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.855132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.855132 (E_RNA) where: Base-Base interactions energy: -159.017 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.099 local terms energy: -80.738481 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 0.950000 Total energy: -238.146562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.146562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.146562 (E_RNA) where: Base-Base interactions energy: -161.693 where: short stacking energy: -66.811 Base-Backbone interact. energy: -0.267 local terms energy: -76.186485 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -229.640739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.640739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.640739 (E_RNA) where: Base-Base interactions energy: -152.301 where: short stacking energy: -70.268 Base-Backbone interact. energy: -0.092 local terms energy: -77.247031 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -197.717389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.717389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.717389 (E_RNA) where: Base-Base interactions energy: -123.595 where: short stacking energy: -69.121 Base-Backbone interact. energy: -0.732 local terms energy: -73.390811 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -217.384797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.384797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.384797 (E_RNA) where: Base-Base interactions energy: -144.553 where: short stacking energy: -72.160 Base-Backbone interact. energy: -0.186 local terms energy: -72.646213 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -126.865467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.865467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.865467 (E_RNA) where: Base-Base interactions energy: -62.773 where: short stacking energy: -36.340 Base-Backbone interact. energy: -1.345 local terms energy: -62.747132 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (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: 103 Temperature: 1.200000 Total energy: -101.733570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.733570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.733570 (E_RNA) where: Base-Base interactions energy: -43.673 where: short stacking energy: -22.792 Base-Backbone interact. energy: -1.812 local terms energy: -56.248206 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: 1.161 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -87.822100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.822100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.822100 (E_RNA) where: Base-Base interactions energy: -33.169 where: short stacking energy: -22.419 Base-Backbone interact. energy: 0.258 local terms energy: -54.911393 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -94.707983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.707983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.707983 (E_RNA) where: Base-Base interactions energy: -37.906 where: short stacking energy: -25.877 Base-Backbone interact. energy: -0.171 local terms energy: -56.630892 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -90.581096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.581096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.581096 (E_RNA) where: Base-Base interactions energy: -33.673 where: short stacking energy: -33.619 Base-Backbone interact. energy: -0.149 local terms energy: -56.759572 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -244.564683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.564683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.564683 (E_RNA) where: Base-Base interactions energy: -158.545 where: short stacking energy: -73.882 Base-Backbone interact. energy: -0.785 local terms energy: -85.234603 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -21.087 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: 104 Temperature: 0.950000 Total energy: -227.628793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.628793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.628793 (E_RNA) where: Base-Base interactions energy: -149.280 where: short stacking energy: -63.869 Base-Backbone interact. energy: -0.420 local terms energy: -77.928417 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (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: 104 Temperature: 1.000000 Total energy: -187.038411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.038411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.038411 (E_RNA) where: Base-Base interactions energy: -111.876 where: short stacking energy: -67.103 Base-Backbone interact. energy: -0.057 local terms energy: -75.105256 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (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: 104 Temperature: 1.050000 Total energy: -224.706355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.706355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.706355 (E_RNA) where: Base-Base interactions energy: -140.342 where: short stacking energy: -60.016 Base-Backbone interact. energy: -0.006 local terms energy: -84.357696 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -192.287979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.287979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.287979 (E_RNA) where: Base-Base interactions energy: -123.581 where: short stacking energy: -63.675 Base-Backbone interact. energy: -0.025 local terms energy: -68.681572 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (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: 104 Temperature: 1.150000 Total energy: -131.676440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.676440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.676440 (E_RNA) where: Base-Base interactions energy: -63.705 where: short stacking energy: -37.839 Base-Backbone interact. energy: -0.148 local terms energy: -67.822661 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.000 (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: 104 Temperature: 1.200000 Total energy: -98.553355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.553355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.553355 (E_RNA) where: Base-Base interactions energy: -33.902 where: short stacking energy: -33.142 Base-Backbone interact. energy: -0.078 local terms energy: -64.574043 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -98.013936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.013936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.013936 (E_RNA) where: Base-Base interactions energy: -35.354 where: short stacking energy: -35.126 Base-Backbone interact. energy: -0.038 local terms energy: -62.621886 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -11.273 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: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -82.179349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.179349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.179349 (E_RNA) where: Base-Base interactions energy: -29.587 where: short stacking energy: -24.569 Base-Backbone interact. energy: 1.419 local terms energy: -54.011728 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -86.214387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.214387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.214387 (E_RNA) where: Base-Base interactions energy: -42.995 where: short stacking energy: -21.993 Base-Backbone interact. energy: -1.746 local terms energy: -41.473056 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -8.405 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -241.289606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.289606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.289606 (E_RNA) where: Base-Base interactions energy: -161.805 where: short stacking energy: -70.047 Base-Backbone interact. energy: 0.509 local terms energy: -79.993487 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 0.950000 Total energy: -227.814273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.814273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.814273 (E_RNA) where: Base-Base interactions energy: -149.888 where: short stacking energy: -67.105 Base-Backbone interact. energy: -2.300 local terms energy: -75.626711 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 1.000000 Total energy: -195.038147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.038147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.038147 (E_RNA) where: Base-Base interactions energy: -132.608 where: short stacking energy: -45.122 Base-Backbone interact. energy: -0.716 local terms energy: -61.713981 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -237.033429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.033429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.033429 (E_RNA) where: Base-Base interactions energy: -155.775 where: short stacking energy: -65.963 Base-Backbone interact. energy: 0.242 local terms energy: -81.500084 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 1.100000 Total energy: -184.177485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.177485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.177485 (E_RNA) where: Base-Base interactions energy: -104.682 where: short stacking energy: -55.367 Base-Backbone interact. energy: 0.401 local terms energy: -79.896064 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -19.968 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: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -160.670528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.670528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.670528 (E_RNA) where: Base-Base interactions energy: -97.247 where: short stacking energy: -43.714 Base-Backbone interact. energy: -0.004 local terms energy: -63.420400 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -99.399731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.399731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.399731 (E_RNA) where: Base-Base interactions energy: -44.665 where: short stacking energy: -44.665 Base-Backbone interact. energy: -0.886 local terms energy: -53.848932 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -7.503 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -4.971 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: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -83.099920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.099920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.099920 (E_RNA) where: Base-Base interactions energy: -29.793 where: short stacking energy: -16.844 Base-Backbone interact. energy: -0.071 local terms energy: -53.235301 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -85.460651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.460651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.460651 (E_RNA) where: Base-Base interactions energy: -28.602 where: short stacking energy: -28.162 Base-Backbone interact. energy: -0.186 local terms energy: -56.673130 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -83.642657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.642657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.642657 (E_RNA) where: Base-Base interactions energy: -33.702 where: short stacking energy: -18.483 Base-Backbone interact. energy: -0.173 local terms energy: -49.766968 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -9.881 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -238.467647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.467647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.467647 (E_RNA) where: Base-Base interactions energy: -160.690 where: short stacking energy: -58.102 Base-Backbone interact. energy: -0.553 local terms energy: -77.224428 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -233.379710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.379710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.379710 (E_RNA) where: Base-Base interactions energy: -147.627 where: short stacking energy: -66.803 Base-Backbone interact. energy: -0.167 local terms energy: -85.585199 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (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: 106 Temperature: 1.000000 Total energy: -214.647330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.647330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.647330 (E_RNA) where: Base-Base interactions energy: -134.220 where: short stacking energy: -60.784 Base-Backbone interact. energy: -0.004 local terms energy: -80.424186 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -204.971689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.971689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.971689 (E_RNA) where: Base-Base interactions energy: -126.424 where: short stacking energy: -61.269 Base-Backbone interact. energy: -0.754 local terms energy: -77.793529 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -18.096 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: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -166.361460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.361460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.361460 (E_RNA) where: Base-Base interactions energy: -97.006 where: short stacking energy: -41.439 Base-Backbone interact. energy: -0.040 local terms energy: -69.315050 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -10.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -164.148117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.148117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.148117 (E_RNA) where: Base-Base interactions energy: -98.234 where: short stacking energy: -46.555 Base-Backbone interact. energy: -0.027 local terms energy: -65.887146 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -96.395036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.395036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.395036 (E_RNA) where: Base-Base interactions energy: -38.120 where: short stacking energy: -35.973 Base-Backbone interact. energy: -0.096 local terms energy: -58.179585 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -88.493028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.493028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.493028 (E_RNA) where: Base-Base interactions energy: -40.427 where: short stacking energy: -30.608 Base-Backbone interact. energy: 3.334 local terms energy: -51.399860 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: 0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -80.278570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.278570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.278570 (E_RNA) where: Base-Base interactions energy: -32.939 where: short stacking energy: -20.237 Base-Backbone interact. energy: -0.184 local terms energy: -47.156054 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -1.162 tors. eta vs tors. theta energy: -2.394 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -75.160819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.160819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.160819 (E_RNA) where: Base-Base interactions energy: -29.698 where: short stacking energy: -28.305 Base-Backbone interact. energy: -0.162 local terms energy: -45.301408 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -232.593943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.593943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.593943 (E_RNA) where: Base-Base interactions energy: -153.343 where: short stacking energy: -66.784 Base-Backbone interact. energy: -3.324 local terms energy: -75.926784 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -231.417720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.417720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.417720 (E_RNA) where: Base-Base interactions energy: -155.984 where: short stacking energy: -61.569 Base-Backbone interact. energy: -0.382 local terms energy: -75.051209 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.000 (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: 107 Temperature: 1.000000 Total energy: -184.807298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.807298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.807298 (E_RNA) where: Base-Base interactions energy: -122.402 where: short stacking energy: -48.971 Base-Backbone interact. energy: 0.582 local terms energy: -62.987266 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -196.033569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.033569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.033569 (E_RNA) where: Base-Base interactions energy: -123.046 where: short stacking energy: -60.753 Base-Backbone interact. energy: -0.013 local terms energy: -72.974644 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -9.024 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -208.780526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.780526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.780526 (E_RNA) where: Base-Base interactions energy: -130.955 where: short stacking energy: -60.721 Base-Backbone interact. energy: -0.022 local terms energy: -77.803882 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -11.041 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.000 (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: 107 Temperature: 1.150000 Total energy: -132.742006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.742006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.742006 (E_RNA) where: Base-Base interactions energy: -73.378 where: short stacking energy: -41.184 Base-Backbone interact. energy: -0.431 local terms energy: -58.933066 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -88.517799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.517799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.517799 (E_RNA) where: Base-Base interactions energy: -26.642 where: short stacking energy: -26.642 Base-Backbone interact. energy: -0.070 local terms energy: -61.805559 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -90.961403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.961403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.961403 (E_RNA) where: Base-Base interactions energy: -40.355 where: short stacking energy: -30.300 Base-Backbone interact. energy: -0.282 local terms energy: -50.323686 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -9.585 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -109.603229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.603229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.603229 (E_RNA) where: Base-Base interactions energy: -48.955 where: short stacking energy: -23.345 Base-Backbone interact. energy: -0.547 local terms energy: -60.101898 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -82.763857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.763857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.763857 (E_RNA) where: Base-Base interactions energy: -36.830 where: short stacking energy: -15.026 Base-Backbone interact. energy: 0.161 local terms energy: -46.094825 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -235.228692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.228692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.228692 (E_RNA) where: Base-Base interactions energy: -154.176 where: short stacking energy: -67.436 Base-Backbone interact. energy: -1.910 local terms energy: -79.143492 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -235.765746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.765746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.765746 (E_RNA) where: Base-Base interactions energy: -156.657 where: short stacking energy: -74.585 Base-Backbone interact. energy: -0.004 local terms energy: -79.104001 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.000000 Total energy: -187.626989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.626989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.626989 (E_RNA) where: Base-Base interactions energy: -110.089 where: short stacking energy: -44.166 Base-Backbone interact. energy: -0.008 local terms energy: -77.530089 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.050000 Total energy: -180.953772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.953772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.953772 (E_RNA) where: Base-Base interactions energy: -110.464 where: short stacking energy: -58.808 Base-Backbone interact. energy: -0.012 local terms energy: -70.477250 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -15.657 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.100000 Total energy: -198.881161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.881161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.881161 (E_RNA) where: Base-Base interactions energy: -115.763 where: short stacking energy: -56.635 Base-Backbone interact. energy: -0.001 local terms energy: -83.117142 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -135.368308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.368308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.368308 (E_RNA) where: Base-Base interactions energy: -72.411 where: short stacking energy: -38.728 Base-Backbone interact. energy: -0.806 local terms energy: -62.151790 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.200000 Total energy: -101.638273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.638273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.638273 (E_RNA) where: Base-Base interactions energy: -43.711 where: short stacking energy: -27.516 Base-Backbone interact. energy: -0.629 local terms energy: -57.298112 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -81.509843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.509843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.509843 (E_RNA) where: Base-Base interactions energy: -33.528 where: short stacking energy: -24.072 Base-Backbone interact. energy: -0.816 local terms energy: -47.164883 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -83.802467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.802467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.802467 (E_RNA) where: Base-Base interactions energy: -30.041 where: short stacking energy: -26.555 Base-Backbone interact. energy: -0.007 local terms energy: -53.754737 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -79.164498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.164498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.164498 (E_RNA) where: Base-Base interactions energy: -35.079 where: short stacking energy: -20.563 Base-Backbone interact. energy: -0.410 local terms energy: -43.675039 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: 1.296 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -228.928100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.928100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.928100 (E_RNA) where: Base-Base interactions energy: -149.342 where: short stacking energy: -60.027 Base-Backbone interact. energy: -2.907 local terms energy: -76.679348 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -20.907 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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -203.042282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.042282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.042282 (E_RNA) where: Base-Base interactions energy: -123.533 where: short stacking energy: -57.129 Base-Backbone interact. energy: -0.829 local terms energy: -78.680518 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -19.452 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: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -234.936386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.936386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.936386 (E_RNA) where: Base-Base interactions energy: -146.548 where: short stacking energy: -65.671 Base-Backbone interact. energy: -0.685 local terms energy: -87.702790 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.050000 Total energy: -210.368663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.368663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.368663 (E_RNA) where: Base-Base interactions energy: -130.475 where: short stacking energy: -64.760 Base-Backbone interact. energy: -0.004 local terms energy: -79.889691 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.100000 Total energy: -173.080172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.080172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.080172 (E_RNA) where: Base-Base interactions energy: -102.815 where: short stacking energy: -54.291 Base-Backbone interact. energy: -0.051 local terms energy: -70.214198 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.150000 Total energy: -99.036704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.036704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.036704 (E_RNA) where: Base-Base interactions energy: -37.574 where: short stacking energy: -36.353 Base-Backbone interact. energy: -0.313 local terms energy: -61.149911 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.200000 Total energy: -100.880384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.880384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.880384 (E_RNA) where: Base-Base interactions energy: -47.245 where: short stacking energy: -38.259 Base-Backbone interact. energy: -0.157 local terms energy: -53.478095 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -81.509540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.509540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.509540 (E_RNA) where: Base-Base interactions energy: -24.100 where: short stacking energy: -24.100 Base-Backbone interact. energy: -0.110 local terms energy: -57.299350 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -84.952802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.952802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.952802 (E_RNA) where: Base-Base interactions energy: -33.391 where: short stacking energy: -25.082 Base-Backbone interact. energy: 0.759 local terms energy: -52.320692 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -79.924473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.924473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.924473 (E_RNA) where: Base-Base interactions energy: -29.539 where: short stacking energy: -19.015 Base-Backbone interact. energy: -0.092 local terms energy: -50.292868 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -229.517751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.517751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.517751 (E_RNA) where: Base-Base interactions energy: -149.449 where: short stacking energy: -56.790 Base-Backbone interact. energy: -0.641 local terms energy: -79.427556 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -197.243534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.243534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.243534 (E_RNA) where: Base-Base interactions energy: -124.800 where: short stacking energy: -56.390 Base-Backbone interact. energy: -0.191 local terms energy: -72.253327 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -224.726580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.726580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.726580 (E_RNA) where: Base-Base interactions energy: -142.772 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.344 local terms energy: -81.610521 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -210.135520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.135520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.135520 (E_RNA) where: Base-Base interactions energy: -140.662 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.416 local terms energy: -69.058104 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -169.258352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.258352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.258352 (E_RNA) where: Base-Base interactions energy: -104.914 where: short stacking energy: -47.431 Base-Backbone interact. energy: -0.324 local terms energy: -64.020390 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (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: 110 Temperature: 1.150000 Total energy: -116.546953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.546953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.546953 (E_RNA) where: Base-Base interactions energy: -59.952 where: short stacking energy: -39.096 Base-Backbone interact. energy: -0.112 local terms energy: -56.483556 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -99.152805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.152805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.152805 (E_RNA) where: Base-Base interactions energy: -39.943 where: short stacking energy: -31.321 Base-Backbone interact. energy: 0.724 local terms energy: -59.933242 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -79.745388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.745388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.745388 (E_RNA) where: Base-Base interactions energy: -27.083 where: short stacking energy: -27.083 Base-Backbone interact. energy: 0.853 local terms energy: -53.515231 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -3.366 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: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -91.752420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.752420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.752420 (E_RNA) where: Base-Base interactions energy: -37.370 where: short stacking energy: -25.003 Base-Backbone interact. energy: -0.442 local terms energy: -53.940237 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -82.734619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.734619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.734619 (E_RNA) where: Base-Base interactions energy: -37.962 where: short stacking energy: -17.756 Base-Backbone interact. energy: 2.359 local terms energy: -47.131603 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -9.109 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -240.257697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.257697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.257697 (E_RNA) where: Base-Base interactions energy: -156.690 where: short stacking energy: -68.019 Base-Backbone interact. energy: -2.476 local terms energy: -81.091571 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -227.288958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.288958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.288958 (E_RNA) where: Base-Base interactions energy: -153.789 where: short stacking energy: -58.939 Base-Backbone interact. energy: -0.513 local terms energy: -72.987125 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -186.646719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.646719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.646719 (E_RNA) where: Base-Base interactions energy: -116.098 where: short stacking energy: -50.996 Base-Backbone interact. energy: -0.498 local terms energy: -70.050823 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -14.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -205.715278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.715278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.715278 (E_RNA) where: Base-Base interactions energy: -127.158 where: short stacking energy: -64.201 Base-Backbone interact. energy: -0.051 local terms energy: -78.506509 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -184.714499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.714499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.714499 (E_RNA) where: Base-Base interactions energy: -113.731 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.179 local terms energy: -70.804471 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -127.497107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.497107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.497107 (E_RNA) where: Base-Base interactions energy: -70.506 where: short stacking energy: -35.458 Base-Backbone interact. energy: 0.833 local terms energy: -57.824361 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -99.869834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.869834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.869834 (E_RNA) where: Base-Base interactions energy: -40.895 where: short stacking energy: -25.371 Base-Backbone interact. energy: -0.264 local terms energy: -58.711067 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -86.099475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.099475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.099475 (E_RNA) where: Base-Base interactions energy: -28.614 where: short stacking energy: -23.756 Base-Backbone interact. energy: -0.212 local terms energy: -57.273742 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -9.809 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -83.622687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.622687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.622687 (E_RNA) where: Base-Base interactions energy: -33.472 where: short stacking energy: -27.740 Base-Backbone interact. energy: 0.353 local terms energy: -50.504578 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -85.622376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.622376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.622376 (E_RNA) where: Base-Base interactions energy: -27.931 where: short stacking energy: -27.931 Base-Backbone interact. energy: -0.141 local terms energy: -57.550558 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -5.277 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: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -232.012163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.012163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.012163 (E_RNA) where: Base-Base interactions energy: -150.278 where: short stacking energy: -71.289 Base-Backbone interact. energy: -0.102 local terms energy: -81.632661 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -239.057154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.057154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.057154 (E_RNA) where: Base-Base interactions energy: -152.301 where: short stacking energy: -68.436 Base-Backbone interact. energy: -0.451 local terms energy: -86.304515 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -220.952247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.952247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.952247 (E_RNA) where: Base-Base interactions energy: -144.580 where: short stacking energy: -63.452 Base-Backbone interact. energy: -0.003 local terms energy: -76.369168 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.000 (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: 112 Temperature: 1.050000 Total energy: -186.325036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.325036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.325036 (E_RNA) where: Base-Base interactions energy: -109.011 where: short stacking energy: -53.073 Base-Backbone interact. energy: -1.157 local terms energy: -76.156810 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -180.252324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.252324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.252324 (E_RNA) where: Base-Base interactions energy: -116.724 where: short stacking energy: -48.771 Base-Backbone interact. energy: -0.581 local terms energy: -62.947434 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -147.914845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.914845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.914845 (E_RNA) where: Base-Base interactions energy: -72.290 where: short stacking energy: -37.139 Base-Backbone interact. energy: 2.462 local terms energy: -78.087091 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -13.379 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: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -95.344828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.344828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.344828 (E_RNA) where: Base-Base interactions energy: -36.766 where: short stacking energy: -26.016 Base-Backbone interact. energy: 0.127 local terms energy: -58.705820 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -97.517967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.517967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.517967 (E_RNA) where: Base-Base interactions energy: -45.732 where: short stacking energy: -36.077 Base-Backbone interact. energy: -0.038 local terms energy: -51.747492 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -80.328592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.328592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.328592 (E_RNA) where: Base-Base interactions energy: -22.082 where: short stacking energy: -22.082 Base-Backbone interact. energy: -0.598 local terms energy: -57.648596 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -88.795559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.795559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.795559 (E_RNA) where: Base-Base interactions energy: -27.130 where: short stacking energy: -20.893 Base-Backbone interact. energy: -0.977 local terms energy: -60.689248 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -240.012462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.012462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.012462 (E_RNA) where: Base-Base interactions energy: -164.579 where: short stacking energy: -74.013 Base-Backbone interact. energy: -0.001 local terms energy: -75.431699 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -8.843 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -231.705275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.705275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.705275 (E_RNA) where: Base-Base interactions energy: -147.084 where: short stacking energy: -57.725 Base-Backbone interact. energy: -0.125 local terms energy: -84.495394 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -22.273 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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -219.801002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.801002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.801002 (E_RNA) where: Base-Base interactions energy: -147.802 where: short stacking energy: -73.952 Base-Backbone interact. energy: -0.026 local terms energy: -71.973150 where: bonds (distance) C4'-P energy: -6.405 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 1.050000 Total energy: -181.278712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.278712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.278712 (E_RNA) where: Base-Base interactions energy: -106.787 where: short stacking energy: -58.453 Base-Backbone interact. energy: -0.001 local terms energy: -74.491272 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -16.040 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: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -154.548660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.548660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.548660 (E_RNA) where: Base-Base interactions energy: -87.399 where: short stacking energy: -46.066 Base-Backbone interact. energy: -0.036 local terms energy: -67.113312 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -142.874625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.874625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.874625 (E_RNA) where: Base-Base interactions energy: -77.835 where: short stacking energy: -44.084 Base-Backbone interact. energy: -0.368 local terms energy: -64.672327 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -95.580088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.580088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.580088 (E_RNA) where: Base-Base interactions energy: -33.675 where: short stacking energy: -33.675 Base-Backbone interact. energy: -0.029 local terms energy: -61.876158 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -87.230421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.230421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.230421 (E_RNA) where: Base-Base interactions energy: -32.800 where: short stacking energy: -32.800 Base-Backbone interact. energy: -0.030 local terms energy: -54.399913 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -89.093500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.093500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.093500 (E_RNA) where: Base-Base interactions energy: -36.663 where: short stacking energy: -18.121 Base-Backbone interact. energy: -0.146 local terms energy: -52.285056 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: 5.674 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -88.172905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.172905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.172905 (E_RNA) where: Base-Base interactions energy: -32.715 where: short stacking energy: -24.811 Base-Backbone interact. energy: 0.221 local terms energy: -55.679318 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -3.629 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -236.038470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.038470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.038470 (E_RNA) where: Base-Base interactions energy: -162.177 where: short stacking energy: -62.463 Base-Backbone interact. energy: -2.228 local terms energy: -71.633995 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -235.917797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.917797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.917797 (E_RNA) where: Base-Base interactions energy: -154.773 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.063 local terms energy: -81.081770 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.000000 Total energy: -214.260410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.260410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.260410 (E_RNA) where: Base-Base interactions energy: -137.944 where: short stacking energy: -54.723 Base-Backbone interact. energy: -0.063 local terms energy: -76.253539 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.050000 Total energy: -184.023474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.023474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.023474 (E_RNA) where: Base-Base interactions energy: -109.696 where: short stacking energy: -49.011 Base-Backbone interact. energy: -0.192 local terms energy: -74.135616 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.100000 Total energy: -159.949437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.949437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.949437 (E_RNA) where: Base-Base interactions energy: -96.726 where: short stacking energy: -51.436 Base-Backbone interact. energy: -0.073 local terms energy: -63.150065 where: bonds (distance) C4'-P energy: -8.494 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.150000 Total energy: -171.995934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.995934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.995934 (E_RNA) where: Base-Base interactions energy: -102.532 where: short stacking energy: -50.541 Base-Backbone interact. energy: -0.506 local terms energy: -68.957304 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -96.957821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.957821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.957821 (E_RNA) where: Base-Base interactions energy: -39.879 where: short stacking energy: -24.183 Base-Backbone interact. energy: -0.286 local terms energy: -56.792383 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -0.605 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: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -139.974006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.974006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.974006 (E_RNA) where: Base-Base interactions energy: -81.045 where: short stacking energy: -32.142 Base-Backbone interact. energy: -0.452 local terms energy: -58.476907 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -5.782 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -86.135972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.135972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.135972 (E_RNA) where: Base-Base interactions energy: -26.048 where: short stacking energy: -25.301 Base-Backbone interact. energy: -0.204 local terms energy: -59.884617 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -76.878462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.878462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.878462 (E_RNA) where: Base-Base interactions energy: -21.635 where: short stacking energy: -21.635 Base-Backbone interact. energy: -0.082 local terms energy: -55.161604 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -235.680400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.680400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.680400 (E_RNA) where: Base-Base interactions energy: -158.534 where: short stacking energy: -69.568 Base-Backbone interact. energy: 1.715 local terms energy: -78.861202 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -234.454087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.454087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.454087 (E_RNA) where: Base-Base interactions energy: -158.917 where: short stacking energy: -73.964 Base-Backbone interact. energy: -0.045 local terms energy: -75.491637 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -214.876563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.876563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.876563 (E_RNA) where: Base-Base interactions energy: -133.255 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.357 local terms energy: -81.264794 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -173.532610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.532610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.532610 (E_RNA) where: Base-Base interactions energy: -105.703 where: short stacking energy: -46.439 Base-Backbone interact. energy: -0.013 local terms energy: -67.816161 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -175.116653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.116653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.116653 (E_RNA) where: Base-Base interactions energy: -98.776 where: short stacking energy: -57.186 Base-Backbone interact. energy: -0.112 local terms energy: -76.229379 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (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: 115 Temperature: 1.150000 Total energy: -165.539466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.539466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.539466 (E_RNA) where: Base-Base interactions energy: -100.499 where: short stacking energy: -60.142 Base-Backbone interact. energy: -0.013 local terms energy: -65.027645 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -12.466 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: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -94.550239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.550239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.550239 (E_RNA) where: Base-Base interactions energy: -37.810 where: short stacking energy: -30.617 Base-Backbone interact. energy: -0.912 local terms energy: -55.828634 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -95.841664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.841664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.841664 (E_RNA) where: Base-Base interactions energy: -35.305 where: short stacking energy: -28.875 Base-Backbone interact. energy: 0.350 local terms energy: -60.886684 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -90.618683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.618683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.618683 (E_RNA) where: Base-Base interactions energy: -42.695 where: short stacking energy: -36.441 Base-Backbone interact. energy: 0.709 local terms energy: -48.632323 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -4.537 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: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -107.832048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.832048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.832048 (E_RNA) where: Base-Base interactions energy: -57.563 where: short stacking energy: -31.470 Base-Backbone interact. energy: -0.291 local terms energy: -49.978074 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -8.683 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -251.442253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.442253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.442253 (E_RNA) where: Base-Base interactions energy: -163.291 where: short stacking energy: -67.888 Base-Backbone interact. energy: -3.142 local terms energy: -85.009236 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -225.300171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.300171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.300171 (E_RNA) where: Base-Base interactions energy: -148.231 where: short stacking energy: -61.816 Base-Backbone interact. energy: -0.034 local terms energy: -77.035872 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -209.477028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.477028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.477028 (E_RNA) where: Base-Base interactions energy: -126.267 where: short stacking energy: -61.838 Base-Backbone interact. energy: -0.681 local terms energy: -82.529839 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (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: 116 Temperature: 1.050000 Total energy: -181.607103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.607103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.607103 (E_RNA) where: Base-Base interactions energy: -116.937 where: short stacking energy: -41.203 Base-Backbone interact. energy: 1.414 local terms energy: -66.084050 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.000 (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: 116 Temperature: 1.100000 Total energy: -183.081545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.081545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.081545 (E_RNA) where: Base-Base interactions energy: -126.886 where: short stacking energy: -55.382 Base-Backbone interact. energy: -0.062 local terms energy: -56.133535 where: bonds (distance) C4'-P energy: -9.154 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -14.782 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: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -165.690721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.690721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.690721 (E_RNA) where: Base-Base interactions energy: -92.388 where: short stacking energy: -40.068 Base-Backbone interact. energy: -0.638 local terms energy: -72.664873 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.000 (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: 116 Temperature: 1.200000 Total energy: -105.890037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.890037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.890037 (E_RNA) where: Base-Base interactions energy: -45.439 where: short stacking energy: -29.071 Base-Backbone interact. energy: 0.591 local terms energy: -61.041954 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -87.142144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.142144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.142144 (E_RNA) where: Base-Base interactions energy: -32.974 where: short stacking energy: -29.614 Base-Backbone interact. energy: -0.284 local terms energy: -53.884803 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -102.751906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.751906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.751906 (E_RNA) where: Base-Base interactions energy: -45.404 where: short stacking energy: -45.404 Base-Backbone interact. energy: -0.051 local terms energy: -57.296727 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -9.043 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -77.386639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.386639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.386639 (E_RNA) where: Base-Base interactions energy: -24.078 where: short stacking energy: -20.185 Base-Backbone interact. energy: -0.121 local terms energy: -53.187887 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -0.555 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: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -238.991676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.991676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.991676 (E_RNA) where: Base-Base interactions energy: -157.909 where: short stacking energy: -68.980 Base-Backbone interact. energy: -2.150 local terms energy: -78.932862 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -20.996 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: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -221.521995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.521995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.521995 (E_RNA) where: Base-Base interactions energy: -141.169 where: short stacking energy: -58.575 Base-Backbone interact. energy: 0.163 local terms energy: -80.515531 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -215.304780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.304780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.304780 (E_RNA) where: Base-Base interactions energy: -137.010 where: short stacking energy: -57.817 Base-Backbone interact. energy: -0.196 local terms energy: -78.099085 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.050000 Total energy: -197.587143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.587143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.587143 (E_RNA) where: Base-Base interactions energy: -128.122 where: short stacking energy: -52.012 Base-Backbone interact. energy: -0.263 local terms energy: -69.202885 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -171.734384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.734384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.734384 (E_RNA) where: Base-Base interactions energy: -103.111 where: short stacking energy: -46.495 Base-Backbone interact. energy: -0.840 local terms energy: -67.783728 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.150000 Total energy: -106.074856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.074856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.074856 (E_RNA) where: Base-Base interactions energy: -52.748 where: short stacking energy: -22.285 Base-Backbone interact. energy: -0.518 local terms energy: -52.808588 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -10.108 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -102.436613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.436613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.436613 (E_RNA) where: Base-Base interactions energy: -50.285 where: short stacking energy: -24.561 Base-Backbone interact. energy: 0.647 local terms energy: -52.798539 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -83.852546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.852546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.852546 (E_RNA) where: Base-Base interactions energy: -29.899 where: short stacking energy: -18.399 Base-Backbone interact. energy: -0.259 local terms energy: -53.694210 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -85.730890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.730890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.730890 (E_RNA) where: Base-Base interactions energy: -46.845 where: short stacking energy: -23.248 Base-Backbone interact. energy: 0.779 local terms energy: -39.664963 where: bonds (distance) C4'-P energy: -9.659 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: 5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -97.965324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.965324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.965324 (E_RNA) where: Base-Base interactions energy: -53.787 where: short stacking energy: -31.269 Base-Backbone interact. energy: 0.292 local terms energy: -44.470591 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -9.257 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -225.733548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.733548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.733548 (E_RNA) where: Base-Base interactions energy: -149.504 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.560 local terms energy: -75.669300 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -18.918 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -229.621870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.621870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.621870 (E_RNA) where: Base-Base interactions energy: -148.864 where: short stacking energy: -65.970 Base-Backbone interact. energy: -0.097 local terms energy: -80.661194 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -229.443256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.443256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.443256 (E_RNA) where: Base-Base interactions energy: -152.946 where: short stacking energy: -71.084 Base-Backbone interact. energy: 1.271 local terms energy: -77.768364 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 1.050000 Total energy: -197.632269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.632269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.632269 (E_RNA) where: Base-Base interactions energy: -128.732 where: short stacking energy: -62.622 Base-Backbone interact. energy: -0.118 local terms energy: -68.782625 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -14.206 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -177.397978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.397978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.397978 (E_RNA) where: Base-Base interactions energy: -110.740 where: short stacking energy: -49.290 Base-Backbone interact. energy: -0.292 local terms energy: -66.366840 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -96.522930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.522930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.522930 (E_RNA) where: Base-Base interactions energy: -34.678 where: short stacking energy: -33.193 Base-Backbone interact. energy: -2.573 local terms energy: -59.272102 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -137.804393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.804393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.804393 (E_RNA) where: Base-Base interactions energy: -84.758 where: short stacking energy: -43.988 Base-Backbone interact. energy: -0.291 local terms energy: -52.755458 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -87.078875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.078875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.078875 (E_RNA) where: Base-Base interactions energy: -36.430 where: short stacking energy: -27.846 Base-Backbone interact. energy: 0.156 local terms energy: -50.804746 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -2.360 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -98.915181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.915181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.915181 (E_RNA) where: Base-Base interactions energy: -53.275 where: short stacking energy: -36.419 Base-Backbone interact. energy: -0.060 local terms energy: -45.580055 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -8.584 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -79.749039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.749039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.749039 (E_RNA) where: Base-Base interactions energy: -41.320 where: short stacking energy: -27.992 Base-Backbone interact. energy: -0.263 local terms energy: -38.166002 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -8.978 flat angles C4'-P-C4' energy: -8.769 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -229.219678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.219678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.219678 (E_RNA) where: Base-Base interactions energy: -148.673 where: short stacking energy: -75.176 Base-Backbone interact. energy: -0.017 local terms energy: -80.528896 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -23.081 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -233.281884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.281884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.281884 (E_RNA) where: Base-Base interactions energy: -159.895 where: short stacking energy: -64.903 Base-Backbone interact. energy: -0.095 local terms energy: -73.291254 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -229.244383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.244383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.244383 (E_RNA) where: Base-Base interactions energy: -149.269 where: short stacking energy: -64.466 Base-Backbone interact. energy: -0.446 local terms energy: -79.529131 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (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: 119 Temperature: 1.050000 Total energy: -193.769761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.769761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.769761 (E_RNA) where: Base-Base interactions energy: -116.998 where: short stacking energy: -54.613 Base-Backbone interact. energy: -0.140 local terms energy: -76.631905 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 0.000 (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: 119 Temperature: 1.100000 Total energy: -177.898436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.898436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.898436 (E_RNA) where: Base-Base interactions energy: -107.481 where: short stacking energy: -45.747 Base-Backbone interact. energy: -0.304 local terms energy: -70.113959 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -134.926122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.926122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.926122 (E_RNA) where: Base-Base interactions energy: -69.759 where: short stacking energy: -36.910 Base-Backbone interact. energy: -0.350 local terms energy: -64.817227 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -95.042343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.042343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.042343 (E_RNA) where: Base-Base interactions energy: -40.071 where: short stacking energy: -24.064 Base-Backbone interact. energy: 4.024 local terms energy: -58.995339 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -4.041 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -109.554818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.554818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.554818 (E_RNA) where: Base-Base interactions energy: -53.739 where: short stacking energy: -40.376 Base-Backbone interact. energy: -0.148 local terms energy: -55.667996 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -74.957782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.957782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.957782 (E_RNA) where: Base-Base interactions energy: -23.823 where: short stacking energy: -15.721 Base-Backbone interact. energy: -0.255 local terms energy: -50.879743 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: 0.501 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: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -74.242820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.242820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.242820 (E_RNA) where: Base-Base interactions energy: -24.714 where: short stacking energy: -23.029 Base-Backbone interact. energy: -0.925 local terms energy: -48.604386 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: 3.636 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -235.418600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.418600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.418600 (E_RNA) where: Base-Base interactions energy: -160.483 where: short stacking energy: -64.393 Base-Backbone interact. energy: -1.680 local terms energy: -73.255419 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 0.950000 Total energy: -223.025283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.025283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.025283 (E_RNA) where: Base-Base interactions energy: -137.434 where: short stacking energy: -69.136 Base-Backbone interact. energy: -0.476 local terms energy: -85.115834 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -228.495035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.495035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.495035 (E_RNA) where: Base-Base interactions energy: -156.240 where: short stacking energy: -70.300 Base-Backbone interact. energy: -0.008 local terms energy: -72.246845 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -179.602117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.602117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.602117 (E_RNA) where: Base-Base interactions energy: -116.698 where: short stacking energy: -46.651 Base-Backbone interact. energy: -0.933 local terms energy: -61.970583 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -13.549 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: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -186.401491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.401491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.401491 (E_RNA) where: Base-Base interactions energy: -119.985 where: short stacking energy: -48.352 Base-Backbone interact. energy: 0.520 local terms energy: -66.937128 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 1.150000 Total energy: -122.775683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.775683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.775683 (E_RNA) where: Base-Base interactions energy: -68.607 where: short stacking energy: -35.239 Base-Backbone interact. energy: -0.099 local terms energy: -54.070165 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -97.267238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.267238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.267238 (E_RNA) where: Base-Base interactions energy: -37.524 where: short stacking energy: -37.524 Base-Backbone interact. energy: -0.122 local terms energy: -59.621245 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -84.297241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.297241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.297241 (E_RNA) where: Base-Base interactions energy: -30.563 where: short stacking energy: -27.938 Base-Backbone interact. energy: -0.134 local terms energy: -53.600747 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -86.100729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.100729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.100729 (E_RNA) where: Base-Base interactions energy: -35.535 where: short stacking energy: -24.227 Base-Backbone interact. energy: -0.174 local terms energy: -50.392336 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -11.582 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -80.062789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.062789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.062789 (E_RNA) where: Base-Base interactions energy: -29.086 where: short stacking energy: -25.491 Base-Backbone interact. energy: -0.126 local terms energy: -50.851043 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -239.588979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.588979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.588979 (E_RNA) where: Base-Base interactions energy: -162.028 where: short stacking energy: -64.923 Base-Backbone interact. energy: -3.159 local terms energy: -74.402118 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -242.778065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.778065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.778065 (E_RNA) where: Base-Base interactions energy: -153.655 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.190 local terms energy: -88.933114 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 1.000000 Total energy: -226.716621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.716621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.716621 (E_RNA) where: Base-Base interactions energy: -143.900 where: short stacking energy: -72.067 Base-Backbone interact. energy: -0.297 local terms energy: -82.519478 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -19.560 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -178.607172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.607172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.607172 (E_RNA) where: Base-Base interactions energy: -109.575 where: short stacking energy: -50.450 Base-Backbone interact. energy: -0.187 local terms energy: -68.844699 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 1.100000 Total energy: -175.253907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.253907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.253907 (E_RNA) where: Base-Base interactions energy: -101.015 where: short stacking energy: -56.706 Base-Backbone interact. energy: -0.018 local terms energy: -74.220685 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -97.442456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.442456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.442456 (E_RNA) where: Base-Base interactions energy: -33.456 where: short stacking energy: -23.320 Base-Backbone interact. energy: 2.389 local terms energy: -66.375420 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -5.546 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: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -110.787822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.787822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.787822 (E_RNA) where: Base-Base interactions energy: -47.018 where: short stacking energy: -30.407 Base-Backbone interact. energy: 1.301 local terms energy: -65.070359 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -101.851802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.851802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.851802 (E_RNA) where: Base-Base interactions energy: -42.626 where: short stacking energy: -32.728 Base-Backbone interact. energy: -0.130 local terms energy: -59.095335 where: bonds (distance) C4'-P energy: -9.700 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -81.096597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.096597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.096597 (E_RNA) where: Base-Base interactions energy: -36.163 where: short stacking energy: -21.446 Base-Backbone interact. energy: -0.657 local terms energy: -44.276729 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: 1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -81.614737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.614737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.614737 (E_RNA) where: Base-Base interactions energy: -23.493 where: short stacking energy: -18.863 Base-Backbone interact. energy: -0.094 local terms energy: -58.027734 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -5.395 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: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -243.673579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.673579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.673579 (E_RNA) where: Base-Base interactions energy: -161.103 where: short stacking energy: -72.798 Base-Backbone interact. energy: -0.145 local terms energy: -82.426196 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -233.188829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.188829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.188829 (E_RNA) where: Base-Base interactions energy: -159.009 where: short stacking energy: -65.193 Base-Backbone interact. energy: -0.593 local terms energy: -73.586696 where: bonds (distance) C4'-P energy: -10.959 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (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: 122 Temperature: 1.000000 Total energy: -218.265761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.265761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.265761 (E_RNA) where: Base-Base interactions energy: -133.381 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.034 local terms energy: -84.851118 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (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: 122 Temperature: 1.050000 Total energy: -182.144466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.144466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.144466 (E_RNA) where: Base-Base interactions energy: -109.874 where: short stacking energy: -50.136 Base-Backbone interact. energy: -0.079 local terms energy: -72.191964 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -12.217 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: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -171.439503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.439503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.439503 (E_RNA) where: Base-Base interactions energy: -99.133 where: short stacking energy: -47.558 Base-Backbone interact. energy: -0.097 local terms energy: -72.209721 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -102.812721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.812721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.812721 (E_RNA) where: Base-Base interactions energy: -36.353 where: short stacking energy: -31.834 Base-Backbone interact. energy: -0.307 local terms energy: -66.152710 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -100.246711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.246711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.246711 (E_RNA) where: Base-Base interactions energy: -40.542 where: short stacking energy: -30.247 Base-Backbone interact. energy: -1.043 local terms energy: -58.661699 where: bonds (distance) C4'-P energy: -9.550 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -4.803 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: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -92.031811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.031811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.031811 (E_RNA) where: Base-Base interactions energy: -46.043 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.310 local terms energy: -45.678957 where: bonds (distance) C4'-P energy: -2.702 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -87.689043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.689043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.689043 (E_RNA) where: Base-Base interactions energy: -37.577 where: short stacking energy: -15.653 Base-Backbone interact. energy: -1.392 local terms energy: -48.720461 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: 6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -85.869908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.869908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.869908 (E_RNA) where: Base-Base interactions energy: -30.468 where: short stacking energy: -26.194 Base-Backbone interact. energy: -0.514 local terms energy: -54.888713 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -242.241364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.241364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.241364 (E_RNA) where: Base-Base interactions energy: -159.408 where: short stacking energy: -68.553 Base-Backbone interact. energy: -0.004 local terms energy: -82.829714 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 0.950000 Total energy: -233.840217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.840217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.840217 (E_RNA) where: Base-Base interactions energy: -156.480 where: short stacking energy: -60.666 Base-Backbone interact. energy: -2.260 local terms energy: -75.100122 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -218.841578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.841578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.841578 (E_RNA) where: Base-Base interactions energy: -145.616 where: short stacking energy: -72.944 Base-Backbone interact. energy: -0.660 local terms energy: -72.565229 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -20.971 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -163.889754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.889754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.889754 (E_RNA) where: Base-Base interactions energy: -101.508 where: short stacking energy: -41.209 Base-Backbone interact. energy: -0.323 local terms energy: -62.058885 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -169.535304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.535304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.535304 (E_RNA) where: Base-Base interactions energy: -102.738 where: short stacking energy: -45.497 Base-Backbone interact. energy: 0.114 local terms energy: -66.911930 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -9.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -98.686840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.686840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.686840 (E_RNA) where: Base-Base interactions energy: -39.020 where: short stacking energy: -31.589 Base-Backbone interact. energy: -0.099 local terms energy: -59.568068 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -86.791152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.791152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.791152 (E_RNA) where: Base-Base interactions energy: -32.270 where: short stacking energy: -18.818 Base-Backbone interact. energy: 0.461 local terms energy: -54.981392 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -100.874937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.874937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.874937 (E_RNA) where: Base-Base interactions energy: -41.826 where: short stacking energy: -32.070 Base-Backbone interact. energy: 0.755 local terms energy: -59.803767 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -125.097117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.097117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.097117 (E_RNA) where: Base-Base interactions energy: -63.253 where: short stacking energy: -30.367 Base-Backbone interact. energy: -0.109 local terms energy: -61.735599 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -88.781601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.781601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.781601 (E_RNA) where: Base-Base interactions energy: -36.473 where: short stacking energy: -27.118 Base-Backbone interact. energy: -0.089 local terms energy: -52.219844 where: bonds (distance) C4'-P energy: -7.248 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -233.997755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.997755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.997755 (E_RNA) where: Base-Base interactions energy: -148.138 where: short stacking energy: -73.953 Base-Backbone interact. energy: -1.279 local terms energy: -84.580357 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -231.696426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.696426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.696426 (E_RNA) where: Base-Base interactions energy: -152.975 where: short stacking energy: -67.084 Base-Backbone interact. energy: -0.097 local terms energy: -78.624498 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -210.826401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.826401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.826401 (E_RNA) where: Base-Base interactions energy: -132.650 where: short stacking energy: -72.630 Base-Backbone interact. energy: -0.490 local terms energy: -77.686610 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 1.050000 Total energy: -192.323270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.323270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.323270 (E_RNA) where: Base-Base interactions energy: -125.378 where: short stacking energy: -48.822 Base-Backbone interact. energy: -0.086 local terms energy: -66.858967 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -6.751 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -151.677618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.677618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.677618 (E_RNA) where: Base-Base interactions energy: -88.226 where: short stacking energy: -45.810 Base-Backbone interact. energy: -0.029 local terms energy: -63.422957 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -123.573953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.573953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.573953 (E_RNA) where: Base-Base interactions energy: -68.043 where: short stacking energy: -32.718 Base-Backbone interact. energy: -0.125 local terms energy: -55.405877 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -3.841 tors. eta vs tors. theta energy: 0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -118.590391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.590391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.590391 (E_RNA) where: Base-Base interactions energy: -61.986 where: short stacking energy: -44.416 Base-Backbone interact. energy: 0.327 local terms energy: -56.931334 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -3.963 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -79.439850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.439850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.439850 (E_RNA) where: Base-Base interactions energy: -29.155 where: short stacking energy: -23.006 Base-Backbone interact. energy: -0.163 local terms energy: -50.121481 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: 3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -114.635889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.635889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.635889 (E_RNA) where: Base-Base interactions energy: -60.712 where: short stacking energy: -23.003 Base-Backbone interact. energy: -0.262 local terms energy: -53.661879 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: 2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -75.239600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.239600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.239600 (E_RNA) where: Base-Base interactions energy: -25.730 where: short stacking energy: -21.580 Base-Backbone interact. energy: -0.532 local terms energy: -48.978239 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -0.797 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -233.289487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.289487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.289487 (E_RNA) where: Base-Base interactions energy: -155.447 where: short stacking energy: -68.578 Base-Backbone interact. energy: -2.525 local terms energy: -75.316874 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -19.023 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -234.916520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.916520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.916520 (E_RNA) where: Base-Base interactions energy: -148.189 where: short stacking energy: -79.005 Base-Backbone interact. energy: -0.610 local terms energy: -86.117060 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -234.697004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.697004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.697004 (E_RNA) where: Base-Base interactions energy: -157.586 where: short stacking energy: -75.988 Base-Backbone interact. energy: -0.045 local terms energy: -77.065406 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -175.565325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.565325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.565325 (E_RNA) where: Base-Base interactions energy: -106.287 where: short stacking energy: -48.473 Base-Backbone interact. energy: -0.472 local terms energy: -68.806380 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -145.918238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.918238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.918238 (E_RNA) where: Base-Base interactions energy: -82.903 where: short stacking energy: -46.577 Base-Backbone interact. energy: -0.047 local terms energy: -62.968435 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -117.438786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.438786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.438786 (E_RNA) where: Base-Base interactions energy: -72.816 where: short stacking energy: -41.922 Base-Backbone interact. energy: 0.202 local terms energy: -44.824476 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -2.103 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -145.262336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.262336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.262336 (E_RNA) where: Base-Base interactions energy: -85.313 where: short stacking energy: -43.227 Base-Backbone interact. energy: -0.212 local terms energy: -59.737564 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -84.107499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.107499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.107499 (E_RNA) where: Base-Base interactions energy: -30.786 where: short stacking energy: -27.716 Base-Backbone interact. energy: -0.013 local terms energy: -53.308317 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: 2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -92.324324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.324324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.324324 (E_RNA) where: Base-Base interactions energy: -32.597 where: short stacking energy: -30.727 Base-Backbone interact. energy: -0.199 local terms energy: -59.528359 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -81.196793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.196793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.196793 (E_RNA) where: Base-Base interactions energy: -28.034 where: short stacking energy: -28.034 Base-Backbone interact. energy: -0.078 local terms energy: -53.084717 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -232.698284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.698284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.698284 (E_RNA) where: Base-Base interactions energy: -145.906 where: short stacking energy: -76.071 Base-Backbone interact. energy: -0.015 local terms energy: -86.777767 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -225.899651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.899651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.899651 (E_RNA) where: Base-Base interactions energy: -149.893 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.571 local terms energy: -75.435947 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -229.764573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.764573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.764573 (E_RNA) where: Base-Base interactions energy: -153.796 where: short stacking energy: -67.055 Base-Backbone interact. energy: -0.006 local terms energy: -75.961887 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -166.692697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.692697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.692697 (E_RNA) where: Base-Base interactions energy: -99.464 where: short stacking energy: -43.360 Base-Backbone interact. energy: -0.227 local terms energy: -67.002287 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -177.329724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.329724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.329724 (E_RNA) where: Base-Base interactions energy: -105.412 where: short stacking energy: -44.757 Base-Backbone interact. energy: -1.347 local terms energy: -70.570749 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -174.765276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.765276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.765276 (E_RNA) where: Base-Base interactions energy: -118.168 where: short stacking energy: -50.379 Base-Backbone interact. energy: 1.090 local terms energy: -57.686821 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -147.286040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.286040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.286040 (E_RNA) where: Base-Base interactions energy: -87.387 where: short stacking energy: -44.299 Base-Backbone interact. energy: -0.371 local terms energy: -59.528493 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -84.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.193744 (E_RNA) where: Base-Base interactions energy: -27.855 where: short stacking energy: -21.373 Base-Backbone interact. energy: 2.899 local terms energy: -59.237242 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -2.968 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: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -85.250629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.250629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.250629 (E_RNA) where: Base-Base interactions energy: -36.936 where: short stacking energy: -20.123 Base-Backbone interact. energy: -0.140 local terms energy: -48.174143 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: 4.095 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: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -96.994057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.994057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.994057 (E_RNA) where: Base-Base interactions energy: -38.072 where: short stacking energy: -37.794 Base-Backbone interact. energy: -0.292 local terms energy: -58.630433 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -8.841 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -229.228727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.228727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.228727 (E_RNA) where: Base-Base interactions energy: -145.255 where: short stacking energy: -73.656 Base-Backbone interact. energy: 0.804 local terms energy: -84.778027 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 0.950000 Total energy: -227.906716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.906716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.906716 (E_RNA) where: Base-Base interactions energy: -149.978 where: short stacking energy: -70.783 Base-Backbone interact. energy: -1.161 local terms energy: -76.767253 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -223.285418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.285418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.285418 (E_RNA) where: Base-Base interactions energy: -149.796 where: short stacking energy: -56.239 Base-Backbone interact. energy: -0.395 local terms energy: -73.093963 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 1.050000 Total energy: -179.635234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.635234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.635234 (E_RNA) where: Base-Base interactions energy: -103.622 where: short stacking energy: -47.803 Base-Backbone interact. energy: -0.783 local terms energy: -75.230181 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -17.206 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: 127 Temperature: 1.100000 Total energy: -180.616795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.616795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.616795 (E_RNA) where: Base-Base interactions energy: -121.746 where: short stacking energy: -44.166 Base-Backbone interact. energy: -0.108 local terms energy: -58.763101 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -9.568 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -181.347244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.347244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.347244 (E_RNA) where: Base-Base interactions energy: -108.361 where: short stacking energy: -51.907 Base-Backbone interact. energy: -0.619 local terms energy: -72.366813 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -132.325618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.325618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.325618 (E_RNA) where: Base-Base interactions energy: -71.941 where: short stacking energy: -33.941 Base-Backbone interact. energy: -0.331 local terms energy: -60.054286 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -7.729 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -85.237378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.237378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.237378 (E_RNA) where: Base-Base interactions energy: -23.074 where: short stacking energy: -20.330 Base-Backbone interact. energy: 0.781 local terms energy: -62.944636 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -86.941127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.941127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.941127 (E_RNA) where: Base-Base interactions energy: -38.332 where: short stacking energy: -27.515 Base-Backbone interact. energy: -0.218 local terms energy: -48.390784 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -9.104 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -78.876435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.876435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.876435 (E_RNA) where: Base-Base interactions energy: -25.850 where: short stacking energy: -13.835 Base-Backbone interact. energy: -0.281 local terms energy: -52.745616 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -234.211894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.211894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.211894 (E_RNA) where: Base-Base interactions energy: -152.688 where: short stacking energy: -64.511 Base-Backbone interact. energy: -1.765 local terms energy: -79.759512 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -20.782 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: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -220.452776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.452776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.452776 (E_RNA) where: Base-Base interactions energy: -134.138 where: short stacking energy: -58.916 Base-Backbone interact. energy: -0.628 local terms energy: -85.687347 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -232.625562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.625562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.625562 (E_RNA) where: Base-Base interactions energy: -148.212 where: short stacking energy: -62.191 Base-Backbone interact. energy: -0.098 local terms energy: -84.315790 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.050000 Total energy: -189.689943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.689943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.689943 (E_RNA) where: Base-Base interactions energy: -128.338 where: short stacking energy: -49.537 Base-Backbone interact. energy: -0.696 local terms energy: -60.656150 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -181.788472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.788472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.788472 (E_RNA) where: Base-Base interactions energy: -114.890 where: short stacking energy: -53.573 Base-Backbone interact. energy: -0.571 local terms energy: -66.327263 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -174.739487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.739487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.739487 (E_RNA) where: Base-Base interactions energy: -111.786 where: short stacking energy: -43.309 Base-Backbone interact. energy: -0.527 local terms energy: -62.426509 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -146.367992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.367992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.367992 (E_RNA) where: Base-Base interactions energy: -87.706 where: short stacking energy: -45.960 Base-Backbone interact. energy: 1.570 local terms energy: -60.232501 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -9.745 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: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -105.837827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.837827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.837827 (E_RNA) where: Base-Base interactions energy: -53.898 where: short stacking energy: -19.233 Base-Backbone interact. energy: -0.945 local terms energy: -50.995277 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -10.225 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: 0.082 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -100.356352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.356352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.356352 (E_RNA) where: Base-Base interactions energy: -43.885 where: short stacking energy: -33.811 Base-Backbone interact. energy: -0.240 local terms energy: -56.231374 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -83.579428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.579428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.579428 (E_RNA) where: Base-Base interactions energy: -24.981 where: short stacking energy: -24.612 Base-Backbone interact. energy: -0.008 local terms energy: -58.590662 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -231.946610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.946610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.946610 (E_RNA) where: Base-Base interactions energy: -145.503 where: short stacking energy: -64.300 Base-Backbone interact. energy: -3.076 local terms energy: -83.367875 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -230.084041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.084041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.084041 (E_RNA) where: Base-Base interactions energy: -156.288 where: short stacking energy: -62.889 Base-Backbone interact. energy: -0.056 local terms energy: -73.740462 where: bonds (distance) C4'-P energy: -7.951 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 1.000000 Total energy: -212.027428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.027428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.027428 (E_RNA) where: Base-Base interactions energy: -130.561 where: short stacking energy: -59.882 Base-Backbone interact. energy: -0.050 local terms energy: -81.415862 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 1.050000 Total energy: -202.799760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.799760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.799760 (E_RNA) where: Base-Base interactions energy: -131.646 where: short stacking energy: -65.065 Base-Backbone interact. energy: -0.129 local terms energy: -71.024596 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -19.689 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -173.486728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.486728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.486728 (E_RNA) where: Base-Base interactions energy: -114.413 where: short stacking energy: -37.431 Base-Backbone interact. energy: -0.669 local terms energy: -58.404374 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 1.150000 Total energy: -163.071133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.071133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.071133 (E_RNA) where: Base-Base interactions energy: -98.564 where: short stacking energy: -46.984 Base-Backbone interact. energy: -0.115 local terms energy: -64.391641 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -142.202955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.202955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.202955 (E_RNA) where: Base-Base interactions energy: -77.386 where: short stacking energy: -52.439 Base-Backbone interact. energy: 2.460 local terms energy: -67.277362 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -15.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -95.595854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.595854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.595854 (E_RNA) where: Base-Base interactions energy: -31.839 where: short stacking energy: -31.222 Base-Backbone interact. energy: -0.085 local terms energy: -63.671960 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -84.637007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.637007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.637007 (E_RNA) where: Base-Base interactions energy: -30.021 where: short stacking energy: -24.579 Base-Backbone interact. energy: -0.368 local terms energy: -54.248766 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -86.005584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.005584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.005584 (E_RNA) where: Base-Base interactions energy: -35.305 where: short stacking energy: -26.198 Base-Backbone interact. energy: -1.067 local terms energy: -49.632914 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -230.480451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.480451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.480451 (E_RNA) where: Base-Base interactions energy: -146.875 where: short stacking energy: -70.871 Base-Backbone interact. energy: -0.456 local terms energy: -83.149528 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -226.911841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.911841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.911841 (E_RNA) where: Base-Base interactions energy: -145.036 where: short stacking energy: -65.679 Base-Backbone interact. energy: -0.221 local terms energy: -81.655043 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -213.332519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.332519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.332519 (E_RNA) where: Base-Base interactions energy: -136.803 where: short stacking energy: -64.522 Base-Backbone interact. energy: -0.694 local terms energy: -75.835061 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -205.289949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.289949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.289949 (E_RNA) where: Base-Base interactions energy: -122.139 where: short stacking energy: -61.920 Base-Backbone interact. energy: -0.018 local terms energy: -83.132598 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 1.100000 Total energy: -171.114807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.114807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.114807 (E_RNA) where: Base-Base interactions energy: -111.886 where: short stacking energy: -47.216 Base-Backbone interact. energy: -0.245 local terms energy: -58.983617 where: bonds (distance) C4'-P energy: -9.808 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -164.045369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.045369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.045369 (E_RNA) where: Base-Base interactions energy: -106.751 where: short stacking energy: -46.905 Base-Backbone interact. energy: 0.228 local terms energy: -57.523133 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -8.831 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -112.443717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.443717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.443717 (E_RNA) where: Base-Base interactions energy: -60.218 where: short stacking energy: -29.995 Base-Backbone interact. energy: 0.073 local terms energy: -52.298317 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -93.835641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.835641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.835641 (E_RNA) where: Base-Base interactions energy: -36.633 where: short stacking energy: -25.830 Base-Backbone interact. energy: -1.032 local terms energy: -56.171536 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -80.322360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.322360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.322360 (E_RNA) where: Base-Base interactions energy: -29.831 where: short stacking energy: -29.872 Base-Backbone interact. energy: -1.174 local terms energy: -49.317422 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -4.035 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -77.158346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.158346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.158346 (E_RNA) where: Base-Base interactions energy: -29.573 where: short stacking energy: -27.642 Base-Backbone interact. energy: 4.243 local terms energy: -51.828923 where: bonds (distance) C4'-P energy: -8.901 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -228.127064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.127064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.127064 (E_RNA) where: Base-Base interactions energy: -160.980 where: short stacking energy: -56.180 Base-Backbone interact. energy: -1.105 local terms energy: -66.042047 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -231.337314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.337314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.337314 (E_RNA) where: Base-Base interactions energy: -158.083 where: short stacking energy: -75.781 Base-Backbone interact. energy: -0.173 local terms energy: -73.080567 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -201.318186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.318186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.318186 (E_RNA) where: Base-Base interactions energy: -130.036 where: short stacking energy: -61.436 Base-Backbone interact. energy: -0.686 local terms energy: -70.595928 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -17.912 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: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -186.133561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.133561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.133561 (E_RNA) where: Base-Base interactions energy: -121.089 where: short stacking energy: -42.675 Base-Backbone interact. energy: 0.485 local terms energy: -65.529662 where: bonds (distance) C4'-P energy: -9.238 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 1.100000 Total energy: -210.228667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.228667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.228667 (E_RNA) where: Base-Base interactions energy: -132.261 where: short stacking energy: -69.943 Base-Backbone interact. energy: -0.018 local terms energy: -77.950248 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -20.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -132.115903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.115903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.115903 (E_RNA) where: Base-Base interactions energy: -90.997 where: short stacking energy: -41.682 Base-Backbone interact. energy: -0.576 local terms energy: -40.543130 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -9.038 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -100.965342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.965342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.965342 (E_RNA) where: Base-Base interactions energy: -43.609 where: short stacking energy: -33.062 Base-Backbone interact. energy: -0.429 local terms energy: -56.927324 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -10.260 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -82.757136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.757136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.757136 (E_RNA) where: Base-Base interactions energy: -25.345 where: short stacking energy: -25.345 Base-Backbone interact. energy: 0.255 local terms energy: -57.666389 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -79.645470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.645470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.645470 (E_RNA) where: Base-Base interactions energy: -22.770 where: short stacking energy: -22.770 Base-Backbone interact. energy: -0.138 local terms energy: -56.737593 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -8.527 flat angles P-C4'-P energy: -7.754 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -73.240491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.240491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.240491 (E_RNA) where: Base-Base interactions energy: -25.773 where: short stacking energy: -21.942 Base-Backbone interact. energy: -0.108 local terms energy: -47.359076 where: bonds (distance) C4'-P energy: -9.947 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: 0.023 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: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -240.598698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.598698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.598698 (E_RNA) where: Base-Base interactions energy: -157.922 where: short stacking energy: -68.369 Base-Backbone interact. energy: -0.103 local terms energy: -82.574090 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -247.993307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.993307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.993307 (E_RNA) where: Base-Base interactions energy: -169.183 where: short stacking energy: -59.156 Base-Backbone interact. energy: -0.540 local terms energy: -78.270313 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 1.000000 Total energy: -217.029131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.029131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.029131 (E_RNA) where: Base-Base interactions energy: -133.984 where: short stacking energy: -61.966 Base-Backbone interact. energy: -0.110 local terms energy: -82.934401 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -22.346 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: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -166.154319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.154319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.154319 (E_RNA) where: Base-Base interactions energy: -109.886 where: short stacking energy: -44.302 Base-Backbone interact. energy: -0.311 local terms energy: -55.956483 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 1.100000 Total energy: -206.609364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.609364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.609364 (E_RNA) where: Base-Base interactions energy: -126.769 where: short stacking energy: -57.703 Base-Backbone interact. energy: 0.234 local terms energy: -80.074555 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -134.180348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.180348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.180348 (E_RNA) where: Base-Base interactions energy: -70.279 where: short stacking energy: -44.728 Base-Backbone interact. energy: -0.054 local terms energy: -63.847336 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 1.200000 Total energy: -99.561197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.561197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.561197 (E_RNA) where: Base-Base interactions energy: -46.490 where: short stacking energy: -21.855 Base-Backbone interact. energy: -0.670 local terms energy: -52.401325 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -119.708500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.708500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.708500 (E_RNA) where: Base-Base interactions energy: -61.881 where: short stacking energy: -41.487 Base-Backbone interact. energy: -0.171 local terms energy: -57.656923 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -81.496756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.496756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.496756 (E_RNA) where: Base-Base interactions energy: -27.024 where: short stacking energy: -23.364 Base-Backbone interact. energy: -0.112 local terms energy: -54.360467 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -76.513570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.513570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.513570 (E_RNA) where: Base-Base interactions energy: -31.003 where: short stacking energy: -12.644 Base-Backbone interact. energy: -0.094 local terms energy: -45.416951 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: 2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -237.911249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.911249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.911249 (E_RNA) where: Base-Base interactions energy: -158.702 where: short stacking energy: -77.843 Base-Backbone interact. energy: -0.280 local terms energy: -78.929596 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 0.950000 Total energy: -228.190374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.190374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.190374 (E_RNA) where: Base-Base interactions energy: -157.708 where: short stacking energy: -63.067 Base-Backbone interact. energy: -0.418 local terms energy: -70.063548 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.000000 Total energy: -223.544908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.544908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.544908 (E_RNA) where: Base-Base interactions energy: -149.208 where: short stacking energy: -70.900 Base-Backbone interact. energy: -0.030 local terms energy: -74.306691 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -190.439913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.439913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.439913 (E_RNA) where: Base-Base interactions energy: -119.064 where: short stacking energy: -51.680 Base-Backbone interact. energy: 0.312 local terms energy: -71.687364 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.100000 Total energy: -146.722388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.722388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.722388 (E_RNA) where: Base-Base interactions energy: -76.192 where: short stacking energy: -41.034 Base-Backbone interact. energy: -0.135 local terms energy: -70.395508 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -108.326228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.326228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.326228 (E_RNA) where: Base-Base interactions energy: -49.168 where: short stacking energy: -34.212 Base-Backbone interact. energy: 0.505 local terms energy: -59.663553 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -80.411504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.411504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.411504 (E_RNA) where: Base-Base interactions energy: -36.555 where: short stacking energy: -31.244 Base-Backbone interact. energy: 1.384 local terms energy: -45.240987 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: 1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -86.329359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.329359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.329359 (E_RNA) where: Base-Base interactions energy: -34.708 where: short stacking energy: -27.951 Base-Backbone interact. energy: 0.025 local terms energy: -51.646285 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -84.339486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.339486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.339486 (E_RNA) where: Base-Base interactions energy: -32.748 where: short stacking energy: -26.349 Base-Backbone interact. energy: 0.619 local terms energy: -52.210747 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -8.629 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -78.030220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.030220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.030220 (E_RNA) where: Base-Base interactions energy: -23.965 where: short stacking energy: -23.965 Base-Backbone interact. energy: -0.253 local terms energy: -53.812564 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -236.507042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.507042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.507042 (E_RNA) where: Base-Base interactions energy: -159.360 where: short stacking energy: -72.471 Base-Backbone interact. energy: -0.026 local terms energy: -77.120865 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -10.593 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -23.871 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -223.259731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.259731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.259731 (E_RNA) where: Base-Base interactions energy: -147.778 where: short stacking energy: -58.865 Base-Backbone interact. energy: -1.961 local terms energy: -73.520261 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.000 (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: 134 Temperature: 1.000000 Total energy: -210.311610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.311610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.311610 (E_RNA) where: Base-Base interactions energy: -135.852 where: short stacking energy: -64.817 Base-Backbone interact. energy: -0.348 local terms energy: -74.111094 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -185.918101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.918101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.918101 (E_RNA) where: Base-Base interactions energy: -112.330 where: short stacking energy: -56.208 Base-Backbone interact. energy: -1.141 local terms energy: -72.446947 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.000 (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: 134 Temperature: 1.100000 Total energy: -162.608913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.608913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.608913 (E_RNA) where: Base-Base interactions energy: -92.245 where: short stacking energy: -54.403 Base-Backbone interact. energy: -0.541 local terms energy: -69.823453 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -145.341211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.341211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.341211 (E_RNA) where: Base-Base interactions energy: -80.694 where: short stacking energy: -44.951 Base-Backbone interact. energy: -0.119 local terms energy: -64.528130 where: bonds (distance) C4'-P energy: -8.470 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -12.934 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -99.027676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.027676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.027676 (E_RNA) where: Base-Base interactions energy: -52.222 where: short stacking energy: -28.757 Base-Backbone interact. energy: -0.251 local terms energy: -46.554382 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -93.671088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.671088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.671088 (E_RNA) where: Base-Base interactions energy: -34.573 where: short stacking energy: -32.401 Base-Backbone interact. energy: -0.120 local terms energy: -58.978001 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -6.622 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: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -83.340507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.340507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.340507 (E_RNA) where: Base-Base interactions energy: -36.434 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.473 local terms energy: -46.433651 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -80.911984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.911984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.911984 (E_RNA) where: Base-Base interactions energy: -29.931 where: short stacking energy: -29.804 Base-Backbone interact. energy: -0.118 local terms energy: -50.863559 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -0.632 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -238.286856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.286856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.286856 (E_RNA) where: Base-Base interactions energy: -157.752 where: short stacking energy: -70.533 Base-Backbone interact. energy: -0.067 local terms energy: -80.467958 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 0.950000 Total energy: -233.486294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.486294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.486294 (E_RNA) where: Base-Base interactions energy: -159.227 where: short stacking energy: -68.968 Base-Backbone interact. energy: -0.316 local terms energy: -73.943628 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -193.912546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.912546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.912546 (E_RNA) where: Base-Base interactions energy: -129.735 where: short stacking energy: -54.600 Base-Backbone interact. energy: -2.580 local terms energy: -61.596976 where: bonds (distance) C4'-P energy: -5.430 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.050000 Total energy: -187.238214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.238214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.238214 (E_RNA) where: Base-Base interactions energy: -125.698 where: short stacking energy: -62.216 Base-Backbone interact. energy: -0.379 local terms energy: -61.160899 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.100000 Total energy: -173.273745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.273745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.273745 (E_RNA) where: Base-Base interactions energy: -108.245 where: short stacking energy: -47.303 Base-Backbone interact. energy: -0.586 local terms energy: -64.442424 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.150000 Total energy: -103.781451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.781451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.781451 (E_RNA) where: Base-Base interactions energy: -44.210 where: short stacking energy: -29.835 Base-Backbone interact. energy: 0.229 local terms energy: -59.800479 where: bonds (distance) C4'-P energy: -9.687 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -133.320313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.320313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.320313 (E_RNA) where: Base-Base interactions energy: -75.114 where: short stacking energy: -43.117 Base-Backbone interact. energy: -0.210 local terms energy: -57.995614 where: bonds (distance) C4'-P energy: -9.473 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -91.024245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.024245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.024245 (E_RNA) where: Base-Base interactions energy: -41.942 where: short stacking energy: -20.711 Base-Backbone interact. energy: 0.361 local terms energy: -49.442367 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -2.744 tors. eta vs tors. theta energy: 2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -82.812531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.812531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.812531 (E_RNA) where: Base-Base interactions energy: -33.121 where: short stacking energy: -33.121 Base-Backbone interact. energy: -0.034 local terms energy: -49.657561 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -77.755636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.755636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.755636 (E_RNA) where: Base-Base interactions energy: -20.418 where: short stacking energy: -20.418 Base-Backbone interact. energy: -0.159 local terms energy: -57.177857 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: 2.349 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: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -225.514644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.514644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.514644 (E_RNA) where: Base-Base interactions energy: -143.640 where: short stacking energy: -71.591 Base-Backbone interact. energy: -0.844 local terms energy: -81.031005 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -230.769881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.769881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.769881 (E_RNA) where: Base-Base interactions energy: -154.162 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.196 local terms energy: -76.411782 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 1.000000 Total energy: -224.600062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.600062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.600062 (E_RNA) where: Base-Base interactions energy: -142.657 where: short stacking energy: -71.745 Base-Backbone interact. energy: -2.092 local terms energy: -79.851800 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -189.313443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.313443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.313443 (E_RNA) where: Base-Base interactions energy: -117.388 where: short stacking energy: -62.096 Base-Backbone interact. energy: -0.121 local terms energy: -71.804030 where: bonds (distance) C4'-P energy: -8.514 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -17.091 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -102.382678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.382678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.382678 (E_RNA) where: Base-Base interactions energy: -39.180 where: short stacking energy: -38.712 Base-Backbone interact. energy: -0.020 local terms energy: -63.182681 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 1.150000 Total energy: -125.221572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.221572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.221572 (E_RNA) where: Base-Base interactions energy: -63.963 where: short stacking energy: -46.591 Base-Backbone interact. energy: -0.317 local terms energy: -60.941834 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -125.539729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.539729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.539729 (E_RNA) where: Base-Base interactions energy: -80.104 where: short stacking energy: -32.794 Base-Backbone interact. energy: 0.436 local terms energy: -45.871405 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -2.058 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -98.067339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.067339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.067339 (E_RNA) where: Base-Base interactions energy: -40.789 where: short stacking energy: -34.950 Base-Backbone interact. energy: -0.282 local terms energy: -56.996527 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -77.686401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.686401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.686401 (E_RNA) where: Base-Base interactions energy: -26.310 where: short stacking energy: -7.218 Base-Backbone interact. energy: -1.661 local terms energy: -49.714900 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: 3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -76.890820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.890820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.890820 (E_RNA) where: Base-Base interactions energy: -22.454 where: short stacking energy: -19.047 Base-Backbone interact. energy: -0.008 local terms energy: -54.428860 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -3.244 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: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -231.343596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.343596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.343596 (E_RNA) where: Base-Base interactions energy: -150.542 where: short stacking energy: -60.700 Base-Backbone interact. energy: -0.468 local terms energy: -80.333168 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 0.950000 Total energy: -236.030247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.030247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.030247 (E_RNA) where: Base-Base interactions energy: -154.768 where: short stacking energy: -64.167 Base-Backbone interact. energy: -0.553 local terms energy: -80.709532 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -224.452249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.452249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.452249 (E_RNA) where: Base-Base interactions energy: -144.633 where: short stacking energy: -65.281 Base-Backbone interact. energy: -0.007 local terms energy: -79.811909 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -225.609551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.609551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.609551 (E_RNA) where: Base-Base interactions energy: -142.238 where: short stacking energy: -60.946 Base-Backbone interact. energy: -0.000 local terms energy: -83.371428 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -160.240790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.240790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.240790 (E_RNA) where: Base-Base interactions energy: -90.304 where: short stacking energy: -49.751 Base-Backbone interact. energy: -0.209 local terms energy: -69.726984 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -130.885118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.885118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.885118 (E_RNA) where: Base-Base interactions energy: -68.942 where: short stacking energy: -29.715 Base-Backbone interact. energy: -0.115 local terms energy: -61.828097 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -9.758 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -95.619147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.619147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.619147 (E_RNA) where: Base-Base interactions energy: -34.272 where: short stacking energy: -29.651 Base-Backbone interact. energy: 0.384 local terms energy: -61.730556 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -89.457494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.457494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.457494 (E_RNA) where: Base-Base interactions energy: -21.014 where: short stacking energy: -20.771 Base-Backbone interact. energy: -0.854 local terms energy: -67.588772 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -80.678228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.678228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.678228 (E_RNA) where: Base-Base interactions energy: -17.558 where: short stacking energy: -17.558 Base-Backbone interact. energy: -0.017 local terms energy: -63.102769 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -87.401549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.401549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.401549 (E_RNA) where: Base-Base interactions energy: -41.859 where: short stacking energy: -20.585 Base-Backbone interact. energy: -0.480 local terms energy: -45.062446 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: 3.236 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: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -233.778623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.778623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.778623 (E_RNA) where: Base-Base interactions energy: -153.853 where: short stacking energy: -68.691 Base-Backbone interact. energy: -2.894 local terms energy: -77.031389 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -235.289565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.289565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.289565 (E_RNA) where: Base-Base interactions energy: -152.588 where: short stacking energy: -56.021 Base-Backbone interact. energy: -0.302 local terms energy: -82.399072 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 1.000000 Total energy: -221.479028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.479028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.479028 (E_RNA) where: Base-Base interactions energy: -140.992 where: short stacking energy: -66.017 Base-Backbone interact. energy: -0.708 local terms energy: -79.779116 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -221.785273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.785273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.785273 (E_RNA) where: Base-Base interactions energy: -141.779 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.011 local terms energy: -79.994985 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -181.758130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.758130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.758130 (E_RNA) where: Base-Base interactions energy: -106.119 where: short stacking energy: -59.683 Base-Backbone interact. energy: -0.694 local terms energy: -74.945236 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -133.776524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.776524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.776524 (E_RNA) where: Base-Base interactions energy: -77.882 where: short stacking energy: -43.100 Base-Backbone interact. energy: -0.075 local terms energy: -55.819197 where: bonds (distance) C4'-P energy: -9.091 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -85.335809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.335809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.335809 (E_RNA) where: Base-Base interactions energy: -29.143 where: short stacking energy: -29.143 Base-Backbone interact. energy: -0.485 local terms energy: -55.707500 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -122.654902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.654902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.654902 (E_RNA) where: Base-Base interactions energy: -65.930 where: short stacking energy: -45.004 Base-Backbone interact. energy: -0.126 local terms energy: -56.598718 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -8.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -98.019571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.019571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.019571 (E_RNA) where: Base-Base interactions energy: -54.474 where: short stacking energy: -29.764 Base-Backbone interact. energy: 0.801 local terms energy: -44.346804 where: bonds (distance) C4'-P energy: -8.771 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -8.774 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -85.352386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.352386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.352386 (E_RNA) where: Base-Base interactions energy: -30.247 where: short stacking energy: -31.920 Base-Backbone interact. energy: 0.004 local terms energy: -55.109352 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: 1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -230.610572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.610572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.610572 (E_RNA) where: Base-Base interactions energy: -151.179 where: short stacking energy: -64.934 Base-Backbone interact. energy: -1.648 local terms energy: -77.784214 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -234.727936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.727936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.727936 (E_RNA) where: Base-Base interactions energy: -148.587 where: short stacking energy: -66.708 Base-Backbone interact. energy: -2.662 local terms energy: -83.478759 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -215.417486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.417486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.417486 (E_RNA) where: Base-Base interactions energy: -139.406 where: short stacking energy: -58.570 Base-Backbone interact. energy: -0.008 local terms energy: -76.002905 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -186.099138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.099138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.099138 (E_RNA) where: Base-Base interactions energy: -111.646 where: short stacking energy: -68.313 Base-Backbone interact. energy: -0.267 local terms energy: -74.186182 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -224.427806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.427806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.427806 (E_RNA) where: Base-Base interactions energy: -142.294 where: short stacking energy: -64.563 Base-Backbone interact. energy: -0.159 local terms energy: -81.974548 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.150000 Total energy: -103.078515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.078515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.078515 (E_RNA) where: Base-Base interactions energy: -37.819 where: short stacking energy: -36.407 Base-Backbone interact. energy: -0.030 local terms energy: -65.229204 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -1.660 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.200000 Total energy: -95.041651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.041651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.041651 (E_RNA) where: Base-Base interactions energy: -37.525 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.098 local terms energy: -57.418193 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -102.840012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.840012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.840012 (E_RNA) where: Base-Base interactions energy: -44.556 where: short stacking energy: -40.873 Base-Backbone interact. energy: -0.677 local terms energy: -57.606682 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -3.541 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: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -81.468727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.468727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.468727 (E_RNA) where: Base-Base interactions energy: -34.412 where: short stacking energy: -22.899 Base-Backbone interact. energy: -0.357 local terms energy: -46.699816 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: 2.362 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -84.426326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.426326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.426326 (E_RNA) where: Base-Base interactions energy: -35.086 where: short stacking energy: -23.548 Base-Backbone interact. energy: -0.163 local terms energy: -49.177106 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 0.900000 Total energy: -239.157793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.157793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.157793 (E_RNA) where: Base-Base interactions energy: -157.234 where: short stacking energy: -55.540 Base-Backbone interact. energy: -1.440 local terms energy: -80.483475 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -234.953203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.953203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.953203 (E_RNA) where: Base-Base interactions energy: -155.784 where: short stacking energy: -68.834 Base-Backbone interact. energy: -0.491 local terms energy: -78.678356 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 1.000000 Total energy: -220.672557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.672557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.672557 (E_RNA) where: Base-Base interactions energy: -143.334 where: short stacking energy: -67.082 Base-Backbone interact. energy: -0.047 local terms energy: -77.292017 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -189.869453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.869453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.869453 (E_RNA) where: Base-Base interactions energy: -119.280 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.004 local terms energy: -70.585822 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -17.695 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: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -210.422741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.422741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.422741 (E_RNA) where: Base-Base interactions energy: -141.012 where: short stacking energy: -56.457 Base-Backbone interact. energy: -0.019 local terms energy: -69.391963 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -96.821259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.821259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.821259 (E_RNA) where: Base-Base interactions energy: -30.533 where: short stacking energy: -30.533 Base-Backbone interact. energy: -0.003 local terms energy: -66.284767 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -9.417 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -91.901269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.901269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.901269 (E_RNA) where: Base-Base interactions energy: -43.383 where: short stacking energy: -28.307 Base-Backbone interact. energy: 0.485 local terms energy: -49.002426 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -94.707300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.707300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.707300 (E_RNA) where: Base-Base interactions energy: -50.300 where: short stacking energy: -20.340 Base-Backbone interact. energy: -1.570 local terms energy: -42.837315 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: -0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -84.034757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.034757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.034757 (E_RNA) where: Base-Base interactions energy: -25.613 where: short stacking energy: -24.390 Base-Backbone interact. energy: -1.018 local terms energy: -57.403299 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -8.565 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -78.276446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.276446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.276446 (E_RNA) where: Base-Base interactions energy: -30.719 where: short stacking energy: -26.474 Base-Backbone interact. energy: -0.151 local terms energy: -47.406662 where: bonds (distance) C4'-P energy: -7.341 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 0.900000 Total energy: -245.733406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.733406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.733406 (E_RNA) where: Base-Base interactions energy: -159.373 where: short stacking energy: -67.084 Base-Backbone interact. energy: -1.439 local terms energy: -84.922183 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -21.447 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: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -234.710664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.710664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.710664 (E_RNA) where: Base-Base interactions energy: -159.830 where: short stacking energy: -65.369 Base-Backbone interact. energy: -0.883 local terms energy: -73.998045 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 1.000000 Total energy: -230.952486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.952486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.952486 (E_RNA) where: Base-Base interactions energy: -147.909 where: short stacking energy: -66.081 Base-Backbone interact. energy: -0.188 local terms energy: -82.855400 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -215.467166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.467166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.467166 (E_RNA) where: Base-Base interactions energy: -144.055 where: short stacking energy: -64.575 Base-Backbone interact. energy: -0.176 local terms energy: -71.235269 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -168.460244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.460244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.460244 (E_RNA) where: Base-Base interactions energy: -98.098 where: short stacking energy: -51.641 Base-Backbone interact. energy: 0.195 local terms energy: -70.556836 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -13.925 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: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -119.450815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.450815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.450815 (E_RNA) where: Base-Base interactions energy: -58.296 where: short stacking energy: -28.474 Base-Backbone interact. energy: -0.254 local terms energy: -60.901012 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -10.531 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 1.200000 Total energy: -107.437149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.437149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.437149 (E_RNA) where: Base-Base interactions energy: -43.918 where: short stacking energy: -24.646 Base-Backbone interact. energy: -0.022 local terms energy: -63.496378 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -91.597730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.597730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.597730 (E_RNA) where: Base-Base interactions energy: -35.730 where: short stacking energy: -35.006 Base-Backbone interact. energy: -0.018 local terms energy: -55.849372 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -85.508290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.508290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.508290 (E_RNA) where: Base-Base interactions energy: -36.908 where: short stacking energy: -21.875 Base-Backbone interact. energy: -0.489 local terms energy: -48.111525 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -83.349841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.349841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.349841 (E_RNA) where: Base-Base interactions energy: -34.931 where: short stacking energy: -21.030 Base-Backbone interact. energy: 0.246 local terms energy: -48.665321 where: bonds (distance) C4'-P energy: -9.981 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -242.472450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.472450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.472450 (E_RNA) where: Base-Base interactions energy: -162.156 where: short stacking energy: -67.822 Base-Backbone interact. energy: -0.396 local terms energy: -79.920714 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -20.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -234.978162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.978162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.978162 (E_RNA) where: Base-Base interactions energy: -160.009 where: short stacking energy: -64.737 Base-Backbone interact. energy: -0.249 local terms energy: -74.720325 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -229.316826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.316826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.316826 (E_RNA) where: Base-Base interactions energy: -147.418 where: short stacking energy: -68.982 Base-Backbone interact. energy: -0.016 local terms energy: -81.882855 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -21.824 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: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -183.182930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.182930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.182930 (E_RNA) where: Base-Base interactions energy: -114.639 where: short stacking energy: -40.909 Base-Backbone interact. energy: 0.049 local terms energy: -68.593116 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.100000 Total energy: -181.256031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.256031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.256031 (E_RNA) where: Base-Base interactions energy: -104.528 where: short stacking energy: -54.565 Base-Backbone interact. energy: -0.009 local terms energy: -76.718613 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -119.036741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.036741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.036741 (E_RNA) where: Base-Base interactions energy: -54.059 where: short stacking energy: -39.128 Base-Backbone interact. energy: 1.606 local terms energy: -66.583326 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -116.303893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.303893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.303893 (E_RNA) where: Base-Base interactions energy: -55.566 where: short stacking energy: -48.114 Base-Backbone interact. energy: -1.380 local terms energy: -59.358367 where: bonds (distance) C4'-P energy: -8.834 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -97.494548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.494548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.494548 (E_RNA) where: Base-Base interactions energy: -38.350 where: short stacking energy: -35.731 Base-Backbone interact. energy: -0.308 local terms energy: -58.835953 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -83.112239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.112239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.112239 (E_RNA) where: Base-Base interactions energy: -30.101 where: short stacking energy: -22.663 Base-Backbone interact. energy: -0.051 local terms energy: -52.960327 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -101.708239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.708239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.708239 (E_RNA) where: Base-Base interactions energy: -44.877 where: short stacking energy: -27.664 Base-Backbone interact. energy: -0.045 local terms energy: -56.786502 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 0.900000 Total energy: -241.540430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.540430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.540430 (E_RNA) where: Base-Base interactions energy: -163.864 where: short stacking energy: -74.220 Base-Backbone interact. energy: -0.168 local terms energy: -77.508906 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -236.819586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.819586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.819586 (E_RNA) where: Base-Base interactions energy: -151.425 where: short stacking energy: -76.811 Base-Backbone interact. energy: -0.001 local terms energy: -85.392872 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -24.218 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -212.475542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.475542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.475542 (E_RNA) where: Base-Base interactions energy: -142.515 where: short stacking energy: -59.591 Base-Backbone interact. energy: -0.501 local terms energy: -69.459359 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -16.224 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -182.723419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.723419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.723419 (E_RNA) where: Base-Base interactions energy: -118.070 where: short stacking energy: -49.503 Base-Backbone interact. energy: -0.275 local terms energy: -64.377696 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -1.372 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 1.100000 Total energy: -151.122526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.122526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.122526 (E_RNA) where: Base-Base interactions energy: -82.985 where: short stacking energy: -46.260 Base-Backbone interact. energy: 2.032 local terms energy: -70.170126 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -13.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -101.935990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.935990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.935990 (E_RNA) where: Base-Base interactions energy: -46.270 where: short stacking energy: -32.301 Base-Backbone interact. energy: -0.265 local terms energy: -55.400928 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -107.472814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.472814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.472814 (E_RNA) where: Base-Base interactions energy: -47.356 where: short stacking energy: -31.833 Base-Backbone interact. energy: 0.134 local terms energy: -60.251363 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -1.393 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: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -94.113725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.113725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.113725 (E_RNA) where: Base-Base interactions energy: -34.882 where: short stacking energy: -31.405 Base-Backbone interact. energy: -0.867 local terms energy: -58.364367 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -9.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -73.691045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.691045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.691045 (E_RNA) where: Base-Base interactions energy: -24.433 where: short stacking energy: -21.329 Base-Backbone interact. energy: 0.275 local terms energy: -49.533079 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -81.127672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.127672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.127672 (E_RNA) where: Base-Base interactions energy: -41.050 where: short stacking energy: -23.477 Base-Backbone interact. energy: -0.231 local terms energy: -39.845999 where: bonds (distance) C4'-P energy: -6.492 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -237.367036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.367036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.367036 (E_RNA) where: Base-Base interactions energy: -151.344 where: short stacking energy: -75.236 Base-Backbone interact. energy: 1.488 local terms energy: -87.510385 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 0.950000 Total energy: -223.540720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.540720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.540720 (E_RNA) where: Base-Base interactions energy: -140.741 where: short stacking energy: -57.723 Base-Backbone interact. energy: -1.442 local terms energy: -81.358580 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 1.000000 Total energy: -214.406795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.406795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.406795 (E_RNA) where: Base-Base interactions energy: -148.714 where: short stacking energy: -65.349 Base-Backbone interact. energy: -0.726 local terms energy: -64.966938 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -183.871955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.871955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.871955 (E_RNA) where: Base-Base interactions energy: -119.458 where: short stacking energy: -43.726 Base-Backbone interact. energy: -0.025 local terms energy: -64.388807 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -151.075862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.075862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.075862 (E_RNA) where: Base-Base interactions energy: -91.689 where: short stacking energy: -46.291 Base-Backbone interact. energy: -0.081 local terms energy: -59.306263 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -120.979504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.979504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.979504 (E_RNA) where: Base-Base interactions energy: -55.449 where: short stacking energy: -43.538 Base-Backbone interact. energy: -0.194 local terms energy: -65.336133 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 1.200000 Total energy: -89.489144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.489144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.489144 (E_RNA) where: Base-Base interactions energy: -28.249 where: short stacking energy: -23.458 Base-Backbone interact. energy: -0.609 local terms energy: -60.631669 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -84.044885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.044885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.044885 (E_RNA) where: Base-Base interactions energy: -36.961 where: short stacking energy: -24.722 Base-Backbone interact. energy: -0.224 local terms energy: -46.859962 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -3.087 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -84.686004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.686004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.686004 (E_RNA) where: Base-Base interactions energy: -30.510 where: short stacking energy: -18.478 Base-Backbone interact. energy: -1.361 local terms energy: -52.815087 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: 1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -85.644495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.644495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.644495 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -16.882 Base-Backbone interact. energy: 0.956 local terms energy: -49.183199 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -233.973617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.973617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.973617 (E_RNA) where: Base-Base interactions energy: -144.907 where: short stacking energy: -62.510 Base-Backbone interact. energy: 0.092 local terms energy: -89.159287 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -23.560 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -223.313597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.313597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.313597 (E_RNA) where: Base-Base interactions energy: -139.300 where: short stacking energy: -69.247 Base-Backbone interact. energy: -1.932 local terms energy: -82.081640 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 1.000000 Total energy: -222.112780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.112780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.112780 (E_RNA) where: Base-Base interactions energy: -143.247 where: short stacking energy: -56.228 Base-Backbone interact. energy: -0.654 local terms energy: -78.211872 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -174.543462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.543462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.543462 (E_RNA) where: Base-Base interactions energy: -108.878 where: short stacking energy: -48.174 Base-Backbone interact. energy: -0.024 local terms energy: -65.641248 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -15.872 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -157.421772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.421772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.421772 (E_RNA) where: Base-Base interactions energy: -87.719 where: short stacking energy: -45.584 Base-Backbone interact. energy: -0.421 local terms energy: -69.282446 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -8.862 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: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -113.456002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.456002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.456002 (E_RNA) where: Base-Base interactions energy: -60.666 where: short stacking energy: -29.696 Base-Backbone interact. energy: -1.007 local terms energy: -51.782686 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -95.312243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.312243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.312243 (E_RNA) where: Base-Base interactions energy: -41.636 where: short stacking energy: -37.828 Base-Backbone interact. energy: -0.142 local terms energy: -53.534275 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -78.202120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.202120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.202120 (E_RNA) where: Base-Base interactions energy: -28.272 where: short stacking energy: -9.345 Base-Backbone interact. energy: 1.710 local terms energy: -51.640422 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: 4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -89.032312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.032312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.032312 (E_RNA) where: Base-Base interactions energy: -31.914 where: short stacking energy: -27.001 Base-Backbone interact. energy: -0.163 local terms energy: -56.955632 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -81.463160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.463160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.463160 (E_RNA) where: Base-Base interactions energy: -32.435 where: short stacking energy: -20.626 Base-Backbone interact. energy: -0.394 local terms energy: -48.633786 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: 2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -229.868524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.868524 (E_RNA) where: Base-Base interactions energy: -152.995 where: short stacking energy: -66.923 Base-Backbone interact. energy: -3.007 local terms energy: -73.866416 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 0.950000 Total energy: -229.484424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.484424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.484424 (E_RNA) where: Base-Base interactions energy: -147.218 where: short stacking energy: -73.515 Base-Backbone interact. energy: -0.020 local terms energy: -82.246054 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.000000 Total energy: -225.417165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.417165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.417165 (E_RNA) where: Base-Base interactions energy: -156.673 where: short stacking energy: -63.443 Base-Backbone interact. energy: -0.725 local terms energy: -68.019523 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -199.632621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.632621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.632621 (E_RNA) where: Base-Base interactions energy: -129.525 where: short stacking energy: -53.696 Base-Backbone interact. energy: 0.567 local terms energy: -70.674839 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.100000 Total energy: -174.891261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.891261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.891261 (E_RNA) where: Base-Base interactions energy: -110.937 where: short stacking energy: -55.606 Base-Backbone interact. energy: -0.318 local terms energy: -63.637053 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -123.906308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.906308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.906308 (E_RNA) where: Base-Base interactions energy: -64.463 where: short stacking energy: -43.880 Base-Backbone interact. energy: -0.229 local terms energy: -59.214197 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -91.053955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.053955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.053955 (E_RNA) where: Base-Base interactions energy: -37.672 where: short stacking energy: -32.661 Base-Backbone interact. energy: -0.128 local terms energy: -53.253914 where: bonds (distance) C4'-P energy: -10.126 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -2.166 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -103.652686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.652686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.652686 (E_RNA) where: Base-Base interactions energy: -46.594 where: short stacking energy: -31.092 Base-Backbone interact. energy: -0.280 local terms energy: -56.778831 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: 0.435 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -89.109276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.109276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.109276 (E_RNA) where: Base-Base interactions energy: -32.255 where: short stacking energy: -19.918 Base-Backbone interact. energy: -0.218 local terms energy: -56.636324 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -76.824884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.824884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.824884 (E_RNA) where: Base-Base interactions energy: -27.139 where: short stacking energy: -22.449 Base-Backbone interact. energy: -0.202 local terms energy: -49.484589 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -237.023753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.023753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.023753 (E_RNA) where: Base-Base interactions energy: -151.106 where: short stacking energy: -63.850 Base-Backbone interact. energy: -2.796 local terms energy: -83.121572 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 0.950000 Total energy: -228.262785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.262785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.262785 (E_RNA) where: Base-Base interactions energy: -144.883 where: short stacking energy: -70.712 Base-Backbone interact. energy: -2.663 local terms energy: -80.717034 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -21.349 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: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -212.392081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.392081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.392081 (E_RNA) where: Base-Base interactions energy: -141.283 where: short stacking energy: -59.282 Base-Backbone interact. energy: -0.132 local terms energy: -70.977032 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -220.552984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.552984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.552984 (E_RNA) where: Base-Base interactions energy: -138.937 where: short stacking energy: -62.237 Base-Backbone interact. energy: -0.145 local terms energy: -81.471304 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 1.100000 Total energy: -168.145536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.145536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.145536 (E_RNA) where: Base-Base interactions energy: -97.952 where: short stacking energy: -44.964 Base-Backbone interact. energy: -1.162 local terms energy: -69.031626 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -111.123161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.123161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.123161 (E_RNA) where: Base-Base interactions energy: -54.844 where: short stacking energy: -28.967 Base-Backbone interact. energy: -1.316 local terms energy: -54.962940 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -81.020352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.020352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.020352 (E_RNA) where: Base-Base interactions energy: -25.338 where: short stacking energy: -25.338 Base-Backbone interact. energy: 1.163 local terms energy: -56.844562 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -83.045102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.045102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.045102 (E_RNA) where: Base-Base interactions energy: -31.423 where: short stacking energy: -23.201 Base-Backbone interact. energy: -0.286 local terms energy: -51.336090 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: 1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -86.711713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.711713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.711713 (E_RNA) where: Base-Base interactions energy: -40.543 where: short stacking energy: -20.239 Base-Backbone interact. energy: 0.236 local terms energy: -46.405164 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -6.421 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -74.212160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.212160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.212160 (E_RNA) where: Base-Base interactions energy: -22.627 where: short stacking energy: -21.601 Base-Backbone interact. energy: -0.232 local terms energy: -51.353104 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 0.900000 Total energy: -232.419710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.419710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.419710 (E_RNA) where: Base-Base interactions energy: -147.155 where: short stacking energy: -64.909 Base-Backbone interact. energy: -1.141 local terms energy: -84.123626 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -20.361 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: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -215.072654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.072654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.072654 (E_RNA) where: Base-Base interactions energy: -143.960 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.427 local terms energy: -70.685683 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -230.942010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.942010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.942010 (E_RNA) where: Base-Base interactions energy: -153.785 where: short stacking energy: -76.775 Base-Backbone interact. energy: -0.003 local terms energy: -77.153271 where: bonds (distance) C4'-P energy: -9.148 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 1.050000 Total energy: -215.526411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.526411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.526411 (E_RNA) where: Base-Base interactions energy: -135.977 where: short stacking energy: -60.903 Base-Backbone interact. energy: -0.026 local terms energy: -79.522582 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -194.379542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.379542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.379542 (E_RNA) where: Base-Base interactions energy: -114.916 where: short stacking energy: -51.438 Base-Backbone interact. energy: -0.224 local terms energy: -79.240224 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -120.577617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.577617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.577617 (E_RNA) where: Base-Base interactions energy: -63.924 where: short stacking energy: -34.743 Base-Backbone interact. energy: -0.519 local terms energy: -56.135171 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -101.223048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.223048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.223048 (E_RNA) where: Base-Base interactions energy: -42.952 where: short stacking energy: -42.524 Base-Backbone interact. energy: -0.039 local terms energy: -58.232242 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -6.916 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: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -83.697604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.697604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.697604 (E_RNA) where: Base-Base interactions energy: -21.443 where: short stacking energy: -21.443 Base-Backbone interact. energy: 1.533 local terms energy: -63.787308 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -78.546564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.546564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.546564 (E_RNA) where: Base-Base interactions energy: -27.796 where: short stacking energy: -27.796 Base-Backbone interact. energy: 0.013 local terms energy: -50.763275 where: bonds (distance) C4'-P energy: -10.196 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -8.470 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -75.860961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.860961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.860961 (E_RNA) where: Base-Base interactions energy: -17.379 where: short stacking energy: -17.379 Base-Backbone interact. energy: -0.336 local terms energy: -58.145935 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 0.900000 Total energy: -242.813496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.813496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.813496 (E_RNA) where: Base-Base interactions energy: -159.351 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.342 local terms energy: -83.120427 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -229.208074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.208074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.208074 (E_RNA) where: Base-Base interactions energy: -145.785 where: short stacking energy: -63.866 Base-Backbone interact. energy: -0.100 local terms energy: -83.322655 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 1.000000 Total energy: -218.487115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.487115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.487115 (E_RNA) where: Base-Base interactions energy: -146.426 where: short stacking energy: -63.293 Base-Backbone interact. energy: -0.104 local terms energy: -71.957254 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -167.356777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.356777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.356777 (E_RNA) where: Base-Base interactions energy: -106.072 where: short stacking energy: -51.295 Base-Backbone interact. energy: -0.188 local terms energy: -61.096222 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 1.100000 Total energy: -198.173440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.173440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.173440 (E_RNA) where: Base-Base interactions energy: -123.892 where: short stacking energy: -51.276 Base-Backbone interact. energy: -0.648 local terms energy: -73.633040 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -92.844215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.844215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.844215 (E_RNA) where: Base-Base interactions energy: -35.056 where: short stacking energy: -31.592 Base-Backbone interact. energy: 1.519 local terms energy: -59.306811 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -4.854 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: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -90.397865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.397865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.397865 (E_RNA) where: Base-Base interactions energy: -37.752 where: short stacking energy: -34.269 Base-Backbone interact. energy: -0.193 local terms energy: -52.453660 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -95.713167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.713167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.713167 (E_RNA) where: Base-Base interactions energy: -45.091 where: short stacking energy: -17.969 Base-Backbone interact. energy: -0.322 local terms energy: -50.300589 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: 1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -93.701506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.701506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.701506 (E_RNA) where: Base-Base interactions energy: -45.125 where: short stacking energy: -24.356 Base-Backbone interact. energy: -0.282 local terms energy: -48.294484 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: 0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -81.360031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.360031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.360031 (E_RNA) where: Base-Base interactions energy: -32.436 where: short stacking energy: -32.436 Base-Backbone interact. energy: -0.146 local terms energy: -48.778964 where: bonds (distance) C4'-P energy: -7.164 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -256.722718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.722718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.722718 (E_RNA) where: Base-Base interactions energy: -175.728 where: short stacking energy: -64.216 Base-Backbone interact. energy: -0.452 local terms energy: -80.542590 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -228.152577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.152577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.152577 (E_RNA) where: Base-Base interactions energy: -155.526 where: short stacking energy: -71.163 Base-Backbone interact. energy: -0.005 local terms energy: -72.621355 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.000 (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: 150 Temperature: 1.000000 Total energy: -216.009165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.009165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.009165 (E_RNA) where: Base-Base interactions energy: -138.104 where: short stacking energy: -54.882 Base-Backbone interact. energy: -1.144 local terms energy: -76.761252 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -172.907901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.907901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.907901 (E_RNA) where: Base-Base interactions energy: -100.222 where: short stacking energy: -56.640 Base-Backbone interact. energy: -0.019 local terms energy: -72.666738 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.000 (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: 150 Temperature: 1.100000 Total energy: -190.019902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.019902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.019902 (E_RNA) where: Base-Base interactions energy: -118.924 where: short stacking energy: -61.107 Base-Backbone interact. energy: -0.794 local terms energy: -70.302525 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -100.694906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.694906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.694906 (E_RNA) where: Base-Base interactions energy: -45.795 where: short stacking energy: -37.766 Base-Backbone interact. energy: -0.754 local terms energy: -54.145958 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -5.349 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: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -96.077789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.077789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.077789 (E_RNA) where: Base-Base interactions energy: -46.664 where: short stacking energy: -41.479 Base-Backbone interact. energy: 1.919 local terms energy: -51.332510 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -86.945953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.945953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.945953 (E_RNA) where: Base-Base interactions energy: -25.072 where: short stacking energy: -25.072 Base-Backbone interact. energy: -0.011 local terms energy: -61.862813 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -87.831730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.831730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.831730 (E_RNA) where: Base-Base interactions energy: -32.641 where: short stacking energy: -23.817 Base-Backbone interact. energy: -0.070 local terms energy: -55.120443 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -5.445 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: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -77.322833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.322833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.322833 (E_RNA) where: Base-Base interactions energy: -24.044 where: short stacking energy: -23.611 Base-Backbone interact. energy: -0.273 local terms energy: -53.005966 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -3.138 tors. eta vs tors. theta energy: -4.777 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: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -246.004118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.004118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.004118 (E_RNA) where: Base-Base interactions energy: -164.790 where: short stacking energy: -64.983 Base-Backbone interact. energy: -0.178 local terms energy: -81.036334 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -230.733429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.733429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.733429 (E_RNA) where: Base-Base interactions energy: -150.209 where: short stacking energy: -66.092 Base-Backbone interact. energy: -0.324 local terms energy: -80.200671 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (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: 151 Temperature: 1.000000 Total energy: -222.201943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.201943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.201943 (E_RNA) where: Base-Base interactions energy: -143.455 where: short stacking energy: -57.014 Base-Backbone interact. energy: -2.989 local terms energy: -75.758455 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -208.022544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.022544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.022544 (E_RNA) where: Base-Base interactions energy: -127.794 where: short stacking energy: -62.790 Base-Backbone interact. energy: 0.665 local terms energy: -80.893583 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (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: 151 Temperature: 1.100000 Total energy: -152.461770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.461770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.461770 (E_RNA) where: Base-Base interactions energy: -89.964 where: short stacking energy: -44.240 Base-Backbone interact. energy: -0.694 local terms energy: -61.803148 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.000 (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: 151 Temperature: 1.150000 Total energy: -135.503858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.503858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.503858 (E_RNA) where: Base-Base interactions energy: -67.454 where: short stacking energy: -42.980 Base-Backbone interact. energy: -0.942 local terms energy: -67.107698 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -11.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -97.261080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.261080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.261080 (E_RNA) where: Base-Base interactions energy: -44.576 where: short stacking energy: -17.472 Base-Backbone interact. energy: -0.234 local terms energy: -52.451048 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -115.016202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.016202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.016202 (E_RNA) where: Base-Base interactions energy: -54.197 where: short stacking energy: -31.919 Base-Backbone interact. energy: -0.101 local terms energy: -60.718395 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -89.689258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.689258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.689258 (E_RNA) where: Base-Base interactions energy: -48.123 where: short stacking energy: -42.094 Base-Backbone interact. energy: -0.154 local terms energy: -41.412165 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -6.895 flat angles P-C4'-P energy: -1.330 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -75.987292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.987292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.987292 (E_RNA) where: Base-Base interactions energy: -32.511 where: short stacking energy: -27.308 Base-Backbone interact. energy: -0.413 local terms energy: -43.063271 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -10.512 flat angles C4'-P-C4' energy: -9.778 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -241.104578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.104578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.104578 (E_RNA) where: Base-Base interactions energy: -160.346 where: short stacking energy: -63.340 Base-Backbone interact. energy: -0.011 local terms energy: -80.748264 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 0.950000 Total energy: -224.408365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.408365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.408365 (E_RNA) where: Base-Base interactions energy: -143.583 where: short stacking energy: -59.956 Base-Backbone interact. energy: -0.853 local terms energy: -79.972286 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -18.622 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: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -224.360759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.360759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.360759 (E_RNA) where: Base-Base interactions energy: -156.753 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.467 local terms energy: -67.141312 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -16.472 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 1.050000 Total energy: -215.848803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.848803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.848803 (E_RNA) where: Base-Base interactions energy: -143.389 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.155 local terms energy: -72.303959 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -2.047 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 1.100000 Total energy: -130.454822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.454822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.454822 (E_RNA) where: Base-Base interactions energy: -72.628 where: short stacking energy: -34.916 Base-Backbone interact. energy: -0.417 local terms energy: -57.410160 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 1.150000 Total energy: -152.744508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.744508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.744508 (E_RNA) where: Base-Base interactions energy: -90.903 where: short stacking energy: -48.388 Base-Backbone interact. energy: -0.079 local terms energy: -61.761752 where: bonds (distance) C4'-P energy: -9.078 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -96.626043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.626043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.626043 (E_RNA) where: Base-Base interactions energy: -45.549 where: short stacking energy: -40.340 Base-Backbone interact. energy: -0.278 local terms energy: -50.799729 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -5.208 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -82.293498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.293498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.293498 (E_RNA) where: Base-Base interactions energy: -35.000 where: short stacking energy: -19.613 Base-Backbone interact. energy: -0.957 local terms energy: -46.336225 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: 4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -88.079247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.079247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.079247 (E_RNA) where: Base-Base interactions energy: -27.858 where: short stacking energy: -27.858 Base-Backbone interact. energy: -0.172 local terms energy: -60.048735 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -4.220 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -76.474010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.474010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.474010 (E_RNA) where: Base-Base interactions energy: -25.262 where: short stacking energy: -18.808 Base-Backbone interact. energy: -0.444 local terms energy: -50.767878 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: 3.217 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -237.315201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.315201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.315201 (E_RNA) where: Base-Base interactions energy: -156.664 where: short stacking energy: -70.309 Base-Backbone interact. energy: -0.559 local terms energy: -80.092394 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 0.950000 Total energy: -239.132650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.132650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.132650 (E_RNA) where: Base-Base interactions energy: -153.829 where: short stacking energy: -61.050 Base-Backbone interact. energy: -1.964 local terms energy: -83.339269 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.000000 Total energy: -225.655895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.655895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.655895 (E_RNA) where: Base-Base interactions energy: -152.460 where: short stacking energy: -62.363 Base-Backbone interact. energy: -1.230 local terms energy: -71.966153 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.050000 Total energy: -226.645331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.645331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.645331 (E_RNA) where: Base-Base interactions energy: -139.435 where: short stacking energy: -73.403 Base-Backbone interact. energy: -0.049 local terms energy: -87.160812 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.100000 Total energy: -129.224047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.224047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.224047 (E_RNA) where: Base-Base interactions energy: -70.159 where: short stacking energy: -36.801 Base-Backbone interact. energy: -0.963 local terms energy: -58.101219 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: 0.661 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.150000 Total energy: -158.807527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.807527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.807527 (E_RNA) where: Base-Base interactions energy: -84.824 where: short stacking energy: -52.376 Base-Backbone interact. energy: -0.046 local terms energy: -73.937614 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -108.135601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.135601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.135601 (E_RNA) where: Base-Base interactions energy: -60.303 where: short stacking energy: -39.975 Base-Backbone interact. energy: 1.779 local terms energy: -49.611809 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: 0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -100.914277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.914277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.914277 (E_RNA) where: Base-Base interactions energy: -38.838 where: short stacking energy: -38.698 Base-Backbone interact. energy: -0.597 local terms energy: -61.479823 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -90.509452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.509452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.509452 (E_RNA) where: Base-Base interactions energy: -39.534 where: short stacking energy: -18.952 Base-Backbone interact. energy: -0.282 local terms energy: -50.693031 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -91.912768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.912768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.912768 (E_RNA) where: Base-Base interactions energy: -37.703 where: short stacking energy: -34.859 Base-Backbone interact. energy: -2.056 local terms energy: -52.153721 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -236.337763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.337763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.337763 (E_RNA) where: Base-Base interactions energy: -152.915 where: short stacking energy: -63.962 Base-Backbone interact. energy: -2.012 local terms energy: -81.410628 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -19.560 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -244.935368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.935368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.935368 (E_RNA) where: Base-Base interactions energy: -159.092 where: short stacking energy: -69.170 Base-Backbone interact. energy: -0.639 local terms energy: -85.204646 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.000000 Total energy: -228.344278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.344278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.344278 (E_RNA) where: Base-Base interactions energy: -149.891 where: short stacking energy: -67.905 Base-Backbone interact. energy: -1.142 local terms energy: -77.311653 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.050000 Total energy: -230.869123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.869123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.869123 (E_RNA) where: Base-Base interactions energy: -147.318 where: short stacking energy: -60.336 Base-Backbone interact. energy: -0.002 local terms energy: -83.548578 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.100000 Total energy: -164.815181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.815181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.815181 (E_RNA) where: Base-Base interactions energy: -92.618 where: short stacking energy: -58.261 Base-Backbone interact. energy: -0.131 local terms energy: -72.066592 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -113.935987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.935987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.935987 (E_RNA) where: Base-Base interactions energy: -53.230 where: short stacking energy: -37.022 Base-Backbone interact. energy: 0.054 local terms energy: -60.760546 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -98.576509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.576509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.576509 (E_RNA) where: Base-Base interactions energy: -35.265 where: short stacking energy: -34.197 Base-Backbone interact. energy: -0.095 local terms energy: -63.216007 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -101.928004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.928004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.928004 (E_RNA) where: Base-Base interactions energy: -36.068 where: short stacking energy: -27.952 Base-Backbone interact. energy: -0.588 local terms energy: -65.272101 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -91.936801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.936801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.936801 (E_RNA) where: Base-Base interactions energy: -42.807 where: short stacking energy: -25.115 Base-Backbone interact. energy: -0.020 local terms energy: -49.110463 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -3.682 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: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -87.003143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.003143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.003143 (E_RNA) where: Base-Base interactions energy: -32.865 where: short stacking energy: -13.274 Base-Backbone interact. energy: 1.004 local terms energy: -55.141994 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -1.311 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -227.354453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.354453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.354453 (E_RNA) where: Base-Base interactions energy: -144.318 where: short stacking energy: -67.248 Base-Backbone interact. energy: -0.800 local terms energy: -82.236922 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -245.532317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.532317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.532317 (E_RNA) where: Base-Base interactions energy: -159.561 where: short stacking energy: -66.058 Base-Backbone interact. energy: -0.109 local terms energy: -85.861561 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -20.593 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: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -223.999478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.999478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.999478 (E_RNA) where: Base-Base interactions energy: -149.277 where: short stacking energy: -67.469 Base-Backbone interact. energy: -0.117 local terms energy: -74.605677 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.050000 Total energy: -230.773191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.773191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.773191 (E_RNA) where: Base-Base interactions energy: -148.046 where: short stacking energy: -63.092 Base-Backbone interact. energy: 0.199 local terms energy: -82.926419 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -166.380361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.380361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.380361 (E_RNA) where: Base-Base interactions energy: -91.389 where: short stacking energy: -46.649 Base-Backbone interact. energy: -0.138 local terms energy: -74.853306 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.150000 Total energy: -124.258189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.258189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.258189 (E_RNA) where: Base-Base interactions energy: -61.012 where: short stacking energy: -28.439 Base-Backbone interact. energy: -0.692 local terms energy: -62.554183 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -93.933037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.933037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.933037 (E_RNA) where: Base-Base interactions energy: -32.929 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.003 local terms energy: -61.000839 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -111.707518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.707518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.707518 (E_RNA) where: Base-Base interactions energy: -63.642 where: short stacking energy: -47.649 Base-Backbone interact. energy: -0.079 local terms energy: -47.986561 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -2.600 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -81.950937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.950937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.950937 (E_RNA) where: Base-Base interactions energy: -35.550 where: short stacking energy: -32.112 Base-Backbone interact. energy: -0.362 local terms energy: -46.039286 where: bonds (distance) C4'-P energy: -8.918 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -86.197918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.197918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.197918 (E_RNA) where: Base-Base interactions energy: -28.139 where: short stacking energy: -23.780 Base-Backbone interact. energy: -0.219 local terms energy: -57.840286 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -242.281548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.281548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.281548 (E_RNA) where: Base-Base interactions energy: -162.650 where: short stacking energy: -66.346 Base-Backbone interact. energy: -0.440 local terms energy: -79.192009 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 0.950000 Total energy: -224.630998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.630998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.630998 (E_RNA) where: Base-Base interactions energy: -148.736 where: short stacking energy: -63.855 Base-Backbone interact. energy: 0.342 local terms energy: -76.237901 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 1.000000 Total energy: -231.373279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.373279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.373279 (E_RNA) where: Base-Base interactions energy: -153.502 where: short stacking energy: -71.661 Base-Backbone interact. energy: -0.035 local terms energy: -77.835840 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -218.661965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.661965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.661965 (E_RNA) where: Base-Base interactions energy: -141.595 where: short stacking energy: -61.385 Base-Backbone interact. energy: -0.551 local terms energy: -76.516349 where: bonds (distance) C4'-P energy: -9.388 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -181.684137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.684137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.684137 (E_RNA) where: Base-Base interactions energy: -115.808 where: short stacking energy: -59.623 Base-Backbone interact. energy: 2.370 local terms energy: -68.246737 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -133.603879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.603879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.603879 (E_RNA) where: Base-Base interactions energy: -76.302 where: short stacking energy: -35.779 Base-Backbone interact. energy: -0.820 local terms energy: -56.481601 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -118.412859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.412859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.412859 (E_RNA) where: Base-Base interactions energy: -62.378 where: short stacking energy: -23.737 Base-Backbone interact. energy: -0.314 local terms energy: -55.720027 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -7.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -88.044894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.044894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.044894 (E_RNA) where: Base-Base interactions energy: -29.113 where: short stacking energy: -29.113 Base-Backbone interact. energy: -0.096 local terms energy: -58.835883 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -3.920 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: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -105.293000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.293000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.293000 (E_RNA) where: Base-Base interactions energy: -51.092 where: short stacking energy: -28.813 Base-Backbone interact. energy: -0.051 local terms energy: -54.150359 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -9.549 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -83.577975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.577975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.577975 (E_RNA) where: Base-Base interactions energy: -32.535 where: short stacking energy: -31.148 Base-Backbone interact. energy: -0.772 local terms energy: -50.271010 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -233.779352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.779352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.779352 (E_RNA) where: Base-Base interactions energy: -153.263 where: short stacking energy: -67.659 Base-Backbone interact. energy: -0.131 local terms energy: -80.384729 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 0.950000 Total energy: -234.166897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.166897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.166897 (E_RNA) where: Base-Base interactions energy: -156.644 where: short stacking energy: -56.326 Base-Backbone interact. energy: -1.425 local terms energy: -76.097721 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -17.277 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: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -217.805534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.805534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.805534 (E_RNA) where: Base-Base interactions energy: -133.516 where: short stacking energy: -60.440 Base-Backbone interact. energy: -0.001 local terms energy: -84.288798 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 1.050000 Total energy: -205.140000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.140000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.140000 (E_RNA) where: Base-Base interactions energy: -123.270 where: short stacking energy: -54.506 Base-Backbone interact. energy: -0.042 local terms energy: -81.827533 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 1.100000 Total energy: -197.755195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.755195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.755195 (E_RNA) where: Base-Base interactions energy: -127.588 where: short stacking energy: -57.155 Base-Backbone interact. energy: -0.028 local terms energy: -70.139050 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -152.333556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.333556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.333556 (E_RNA) where: Base-Base interactions energy: -96.366 where: short stacking energy: -41.431 Base-Backbone interact. energy: 0.513 local terms energy: -56.479784 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -95.063816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.063816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.063816 (E_RNA) where: Base-Base interactions energy: -32.481 where: short stacking energy: -27.111 Base-Backbone interact. energy: -0.064 local terms energy: -62.518723 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -95.639065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.639065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.639065 (E_RNA) where: Base-Base interactions energy: -37.090 where: short stacking energy: -38.255 Base-Backbone interact. energy: -0.895 local terms energy: -57.654288 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -89.978393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.978393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.978393 (E_RNA) where: Base-Base interactions energy: -33.303 where: short stacking energy: -31.320 Base-Backbone interact. energy: -0.204 local terms energy: -56.471166 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -10.171 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -77.302186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.302186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.302186 (E_RNA) where: Base-Base interactions energy: -32.043 where: short stacking energy: -26.221 Base-Backbone interact. energy: 4.587 local terms energy: -49.845589 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -227.593026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.593026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.593026 (E_RNA) where: Base-Base interactions energy: -158.316 where: short stacking energy: -55.835 Base-Backbone interact. energy: -0.399 local terms energy: -68.878215 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -12.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -233.673354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.673354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.673354 (E_RNA) where: Base-Base interactions energy: -144.680 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.084 local terms energy: -88.909234 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -234.528282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.528282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.528282 (E_RNA) where: Base-Base interactions energy: -153.099 where: short stacking energy: -69.396 Base-Backbone interact. energy: -0.147 local terms energy: -81.282281 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -221.891996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.891996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.891996 (E_RNA) where: Base-Base interactions energy: -140.092 where: short stacking energy: -63.213 Base-Backbone interact. energy: -0.097 local terms energy: -81.702905 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 1.100000 Total energy: -163.391439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.391439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.391439 (E_RNA) where: Base-Base interactions energy: -97.496 where: short stacking energy: -40.539 Base-Backbone interact. energy: 0.549 local terms energy: -66.444339 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -154.229555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.229555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.229555 (E_RNA) where: Base-Base interactions energy: -85.280 where: short stacking energy: -49.134 Base-Backbone interact. energy: -0.373 local terms energy: -68.576881 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 1.200000 Total energy: -86.195741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.195741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.195741 (E_RNA) where: Base-Base interactions energy: -30.574 where: short stacking energy: -30.574 Base-Backbone interact. energy: -0.067 local terms energy: -55.554309 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -1.854 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: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -91.323891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.323891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.323891 (E_RNA) where: Base-Base interactions energy: -29.935 where: short stacking energy: -27.735 Base-Backbone interact. energy: -0.244 local terms energy: -61.145401 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -90.718530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.718530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.718530 (E_RNA) where: Base-Base interactions energy: -34.744 where: short stacking energy: -27.136 Base-Backbone interact. energy: -1.744 local terms energy: -54.230099 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -2.445 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: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -79.806492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.806492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.806492 (E_RNA) where: Base-Base interactions energy: -35.943 where: short stacking energy: -14.327 Base-Backbone interact. energy: -0.524 local terms energy: -43.339818 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: 3.945 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -234.508006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.508006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.508006 (E_RNA) where: Base-Base interactions energy: -156.717 where: short stacking energy: -64.168 Base-Backbone interact. energy: -0.125 local terms energy: -77.666286 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -232.648654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.648654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.648654 (E_RNA) where: Base-Base interactions energy: -144.371 where: short stacking energy: -68.173 Base-Backbone interact. energy: -0.006 local terms energy: -88.271614 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -22.452 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: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -228.651181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.651181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.651181 (E_RNA) where: Base-Base interactions energy: -142.412 where: short stacking energy: -65.874 Base-Backbone interact. energy: -0.226 local terms energy: -86.013314 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -224.482577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.482577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.482577 (E_RNA) where: Base-Base interactions energy: -145.029 where: short stacking energy: -65.957 Base-Backbone interact. energy: -0.372 local terms energy: -79.081132 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -165.879152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.879152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.879152 (E_RNA) where: Base-Base interactions energy: -102.978 where: short stacking energy: -41.443 Base-Backbone interact. energy: -0.051 local terms energy: -62.850016 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 1.150000 Total energy: -149.295080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.295080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.295080 (E_RNA) where: Base-Base interactions energy: -79.325 where: short stacking energy: -41.995 Base-Backbone interact. energy: -0.280 local terms energy: -69.690418 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -99.429651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.429651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.429651 (E_RNA) where: Base-Base interactions energy: -48.755 where: short stacking energy: -41.269 Base-Backbone interact. energy: -0.080 local terms energy: -50.594581 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -8.995 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -87.764553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.764553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.764553 (E_RNA) where: Base-Base interactions energy: -39.852 where: short stacking energy: -22.599 Base-Backbone interact. energy: -0.581 local terms energy: -47.331550 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: 1.447 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: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -88.642471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.642471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.642471 (E_RNA) where: Base-Base interactions energy: -25.544 where: short stacking energy: -25.544 Base-Backbone interact. energy: -0.035 local terms energy: -63.063793 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -85.649066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.649066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.649066 (E_RNA) where: Base-Base interactions energy: -30.362 where: short stacking energy: -30.362 Base-Backbone interact. energy: -0.329 local terms energy: -54.957491 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -243.019786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.019786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.019786 (E_RNA) where: Base-Base interactions energy: -163.556 where: short stacking energy: -67.751 Base-Backbone interact. energy: -0.854 local terms energy: -78.610023 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 0.950000 Total energy: -228.011176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.011176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.011176 (E_RNA) where: Base-Base interactions energy: -147.604 where: short stacking energy: -55.264 Base-Backbone interact. energy: -0.121 local terms energy: -80.285999 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -233.122350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.122350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.122350 (E_RNA) where: Base-Base interactions energy: -147.476 where: short stacking energy: -64.101 Base-Backbone interact. energy: -0.053 local terms energy: -85.593680 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.050000 Total energy: -211.241759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.241759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.241759 (E_RNA) where: Base-Base interactions energy: -139.151 where: short stacking energy: -65.017 Base-Backbone interact. energy: -0.090 local terms energy: -72.000123 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -149.690316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.690316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.690316 (E_RNA) where: Base-Base interactions energy: -84.535 where: short stacking energy: -39.818 Base-Backbone interact. energy: 0.194 local terms energy: -65.348662 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.150000 Total energy: -148.597422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.597422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.597422 (E_RNA) where: Base-Base interactions energy: -91.397 where: short stacking energy: -41.295 Base-Backbone interact. energy: -0.203 local terms energy: -56.998039 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -83.988530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.988530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.988530 (E_RNA) where: Base-Base interactions energy: -38.618 where: short stacking energy: -10.043 Base-Backbone interact. energy: 0.757 local terms energy: -46.128039 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: 4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -81.803378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.803378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.803378 (E_RNA) where: Base-Base interactions energy: -25.731 where: short stacking energy: -17.391 Base-Backbone interact. energy: -0.276 local terms energy: -55.797045 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -91.906519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.906519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.906519 (E_RNA) where: Base-Base interactions energy: -37.048 where: short stacking energy: -37.048 Base-Backbone interact. energy: -0.204 local terms energy: -54.654242 where: bonds (distance) C4'-P energy: -8.183 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -82.002970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.002970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.002970 (E_RNA) where: Base-Base interactions energy: -32.220 where: short stacking energy: -32.220 Base-Backbone interact. energy: -0.047 local terms energy: -49.736608 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -248.905314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.905314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.905314 (E_RNA) where: Base-Base interactions energy: -161.537 where: short stacking energy: -69.461 Base-Backbone interact. energy: -0.605 local terms energy: -86.762423 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -232.343421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.343421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.343421 (E_RNA) where: Base-Base interactions energy: -144.202 where: short stacking energy: -69.770 Base-Backbone interact. energy: 0.281 local terms energy: -88.422509 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.000 (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: 161 Temperature: 1.000000 Total energy: -226.452366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.452366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.452366 (E_RNA) where: Base-Base interactions energy: -141.112 where: short stacking energy: -72.446 Base-Backbone interact. energy: -0.301 local terms energy: -85.038673 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -206.717622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.717622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.717622 (E_RNA) where: Base-Base interactions energy: -132.032 where: short stacking energy: -44.084 Base-Backbone interact. energy: 0.499 local terms energy: -75.185231 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -157.884303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.884303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.884303 (E_RNA) where: Base-Base interactions energy: -89.815 where: short stacking energy: -49.038 Base-Backbone interact. energy: -0.024 local terms energy: -68.045330 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -10.572 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -145.494783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.494783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.494783 (E_RNA) where: Base-Base interactions energy: -87.026 where: short stacking energy: -44.587 Base-Backbone interact. energy: -0.206 local terms energy: -58.262378 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -4.264 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.000 (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: 161 Temperature: 1.200000 Total energy: -98.518014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.518014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.518014 (E_RNA) where: Base-Base interactions energy: -39.800 where: short stacking energy: -30.715 Base-Backbone interact. energy: -0.152 local terms energy: -58.565503 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -124.527392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.527392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.527392 (E_RNA) where: Base-Base interactions energy: -64.495 where: short stacking energy: -28.102 Base-Backbone interact. energy: -1.055 local terms energy: -58.977379 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -86.902729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.902729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.902729 (E_RNA) where: Base-Base interactions energy: -32.340 where: short stacking energy: -26.197 Base-Backbone interact. energy: -0.132 local terms energy: -54.430309 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -8.004 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -81.719519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.719519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.719519 (E_RNA) where: Base-Base interactions energy: -23.668 where: short stacking energy: -24.568 Base-Backbone interact. energy: -0.225 local terms energy: -57.825867 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -240.276194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.276194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.276194 (E_RNA) where: Base-Base interactions energy: -160.270 where: short stacking energy: -64.170 Base-Backbone interact. energy: -1.095 local terms energy: -78.911178 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -214.099158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.099158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.099158 (E_RNA) where: Base-Base interactions energy: -141.706 where: short stacking energy: -60.169 Base-Backbone interact. energy: -0.957 local terms energy: -71.436146 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 1.000000 Total energy: -214.749359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.749359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.749359 (E_RNA) where: Base-Base interactions energy: -131.099 where: short stacking energy: -57.237 Base-Backbone interact. energy: -0.366 local terms energy: -83.284528 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -212.657229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.657229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.657229 (E_RNA) where: Base-Base interactions energy: -135.023 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.006 local terms energy: -77.628503 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 1.100000 Total energy: -156.283655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.283655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.283655 (E_RNA) where: Base-Base interactions energy: -87.655 where: short stacking energy: -53.581 Base-Backbone interact. energy: -0.287 local terms energy: -68.341077 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -14.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -151.424470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.424470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.424470 (E_RNA) where: Base-Base interactions energy: -92.037 where: short stacking energy: -60.552 Base-Backbone interact. energy: 0.517 local terms energy: -59.903932 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -96.759834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.759834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.759834 (E_RNA) where: Base-Base interactions energy: -33.935 where: short stacking energy: -33.087 Base-Backbone interact. energy: -0.059 local terms energy: -62.765020 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -110.569444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.569444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.569444 (E_RNA) where: Base-Base interactions energy: -50.249 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.711 local terms energy: -59.609609 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -94.923578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.923578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.923578 (E_RNA) where: Base-Base interactions energy: -39.890 where: short stacking energy: -39.890 Base-Backbone interact. energy: 1.040 local terms energy: -56.073317 where: bonds (distance) C4'-P energy: -9.348 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -8.664 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -101.790294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.790294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.790294 (E_RNA) where: Base-Base interactions energy: -45.628 where: short stacking energy: -29.313 Base-Backbone interact. energy: -0.020 local terms energy: -56.142746 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -232.540580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.540580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.540580 (E_RNA) where: Base-Base interactions energy: -155.530 where: short stacking energy: -64.581 Base-Backbone interact. energy: -0.336 local terms energy: -76.674984 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 0.950000 Total energy: -210.907474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.907474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.907474 (E_RNA) where: Base-Base interactions energy: -132.621 where: short stacking energy: -66.506 Base-Backbone interact. energy: -0.375 local terms energy: -77.911203 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -220.813790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.813790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.813790 (E_RNA) where: Base-Base interactions energy: -148.110 where: short stacking energy: -66.195 Base-Backbone interact. energy: -0.015 local terms energy: -72.689030 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 1.050000 Total energy: -209.027423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.027423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.027423 (E_RNA) where: Base-Base interactions energy: -135.415 where: short stacking energy: -68.393 Base-Backbone interact. energy: -0.722 local terms energy: -72.889879 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -161.495720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.495720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.495720 (E_RNA) where: Base-Base interactions energy: -96.348 where: short stacking energy: -51.719 Base-Backbone interact. energy: -0.822 local terms energy: -64.325533 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -9.037 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 1.150000 Total energy: -161.987944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.987944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.987944 (E_RNA) where: Base-Base interactions energy: -92.400 where: short stacking energy: -46.274 Base-Backbone interact. energy: 0.561 local terms energy: -70.149214 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -103.785826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.785826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.785826 (E_RNA) where: Base-Base interactions energy: -34.652 where: short stacking energy: -33.651 Base-Backbone interact. energy: -0.313 local terms energy: -68.821224 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -100.613945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.613945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.613945 (E_RNA) where: Base-Base interactions energy: -49.128 where: short stacking energy: -26.174 Base-Backbone interact. energy: -0.263 local terms energy: -51.222608 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -90.922682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.922682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.922682 (E_RNA) where: Base-Base interactions energy: -33.990 where: short stacking energy: -29.676 Base-Backbone interact. energy: -0.097 local terms energy: -56.835670 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -7.677 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: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -85.876763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.876763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.876763 (E_RNA) where: Base-Base interactions energy: -37.453 where: short stacking energy: -37.453 Base-Backbone interact. energy: -0.068 local terms energy: -48.355865 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -8.320 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -240.663920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.663920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.663920 (E_RNA) where: Base-Base interactions energy: -155.457 where: short stacking energy: -74.581 Base-Backbone interact. energy: -1.355 local terms energy: -83.851098 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 0.950000 Total energy: -233.791901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.791901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.791901 (E_RNA) where: Base-Base interactions energy: -149.827 where: short stacking energy: -76.316 Base-Backbone interact. energy: -0.645 local terms energy: -83.319179 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -233.488732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.488732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.488732 (E_RNA) where: Base-Base interactions energy: -153.851 where: short stacking energy: -62.466 Base-Backbone interact. energy: -0.007 local terms energy: -79.630291 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.050000 Total energy: -195.166053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.166053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.166053 (E_RNA) where: Base-Base interactions energy: -126.160 where: short stacking energy: -54.130 Base-Backbone interact. energy: -0.331 local terms energy: -68.675275 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -15.504 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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -180.000664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.000664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.000664 (E_RNA) where: Base-Base interactions energy: -113.681 where: short stacking energy: -56.634 Base-Backbone interact. energy: -0.005 local terms energy: -66.314612 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 1.150000 Total energy: -141.093331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.093331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.093331 (E_RNA) where: Base-Base interactions energy: -88.506 where: short stacking energy: -43.211 Base-Backbone interact. energy: -0.145 local terms energy: -52.442474 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -6.550 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -97.507712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.507712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.507712 (E_RNA) where: Base-Base interactions energy: -39.939 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.446 local terms energy: -57.122579 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -1.346 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: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -110.980193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.980193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.980193 (E_RNA) where: Base-Base interactions energy: -65.603 where: short stacking energy: -26.115 Base-Backbone interact. energy: -0.129 local terms energy: -45.248324 where: bonds (distance) C4'-P energy: -8.050 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -10.897 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -90.973575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.973575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.973575 (E_RNA) where: Base-Base interactions energy: -32.918 where: short stacking energy: -24.229 Base-Backbone interact. energy: -0.590 local terms energy: -57.464865 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -78.732492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.732492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.732492 (E_RNA) where: Base-Base interactions energy: -25.059 where: short stacking energy: -24.516 Base-Backbone interact. energy: -0.166 local terms energy: -53.507646 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -11.851 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -5.099 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -238.481990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.481990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.481990 (E_RNA) where: Base-Base interactions energy: -154.778 where: short stacking energy: -60.225 Base-Backbone interact. energy: -3.083 local terms energy: -80.620824 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -232.626103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.626103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.626103 (E_RNA) where: Base-Base interactions energy: -148.731 where: short stacking energy: -69.401 Base-Backbone interact. energy: -0.297 local terms energy: -83.598486 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 1.000000 Total energy: -233.041385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.041385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.041385 (E_RNA) where: Base-Base interactions energy: -143.861 where: short stacking energy: -72.180 Base-Backbone interact. energy: 0.461 local terms energy: -89.641960 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -188.332327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.332327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.332327 (E_RNA) where: Base-Base interactions energy: -108.767 where: short stacking energy: -56.385 Base-Backbone interact. energy: -0.651 local terms energy: -78.914801 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -163.721394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.721394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.721394 (E_RNA) where: Base-Base interactions energy: -91.054 where: short stacking energy: -50.140 Base-Backbone interact. energy: 1.664 local terms energy: -74.330637 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 1.150000 Total energy: -163.416380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.416380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.416380 (E_RNA) where: Base-Base interactions energy: -98.400 where: short stacking energy: -42.658 Base-Backbone interact. energy: -0.055 local terms energy: -64.961007 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -94.546452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.546452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.546452 (E_RNA) where: Base-Base interactions energy: -35.163 where: short stacking energy: -35.163 Base-Backbone interact. energy: 1.106 local terms energy: -60.489342 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -91.405040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.405040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.405040 (E_RNA) where: Base-Base interactions energy: -37.077 where: short stacking energy: -31.987 Base-Backbone interact. energy: -0.054 local terms energy: -54.274144 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -78.092534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.092534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.092534 (E_RNA) where: Base-Base interactions energy: -28.013 where: short stacking energy: -16.775 Base-Backbone interact. energy: -0.075 local terms energy: -50.004384 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: 2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -80.961784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.961784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.961784 (E_RNA) where: Base-Base interactions energy: -25.972 where: short stacking energy: -22.688 Base-Backbone interact. energy: -0.171 local terms energy: -54.818842 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -241.259804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.259804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.259804 (E_RNA) where: Base-Base interactions energy: -155.423 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.901 local terms energy: -84.936225 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -23.236 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: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -237.817821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.817821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.817821 (E_RNA) where: Base-Base interactions energy: -156.776 where: short stacking energy: -72.076 Base-Backbone interact. energy: -0.064 local terms energy: -80.977593 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -216.319522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.319522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.319522 (E_RNA) where: Base-Base interactions energy: -141.229 where: short stacking energy: -60.287 Base-Backbone interact. energy: -0.345 local terms energy: -74.744989 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (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: 166 Temperature: 1.050000 Total energy: -199.610268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.610268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.610268 (E_RNA) where: Base-Base interactions energy: -120.576 where: short stacking energy: -54.474 Base-Backbone interact. energy: -0.103 local terms energy: -78.931459 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -17.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -158.689143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.689143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.689143 (E_RNA) where: Base-Base interactions energy: -96.971 where: short stacking energy: -44.178 Base-Backbone interact. energy: -0.468 local terms energy: -61.250134 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (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: 166 Temperature: 1.150000 Total energy: -168.040601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.040601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.040601 (E_RNA) where: Base-Base interactions energy: -100.895 where: short stacking energy: -48.586 Base-Backbone interact. energy: -0.640 local terms energy: -66.505434 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: -13.366 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -95.964772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.964772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.964772 (E_RNA) where: Base-Base interactions energy: -38.828 where: short stacking energy: -20.550 Base-Backbone interact. energy: 0.963 local terms energy: -58.099207 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -86.809144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.809144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.809144 (E_RNA) where: Base-Base interactions energy: -34.878 where: short stacking energy: -24.253 Base-Backbone interact. energy: -0.180 local terms energy: -51.750985 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: 3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -83.215829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.215829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.215829 (E_RNA) where: Base-Base interactions energy: -21.969 where: short stacking energy: -19.187 Base-Backbone interact. energy: 1.530 local terms energy: -62.776805 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -85.308161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.308161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.308161 (E_RNA) where: Base-Base interactions energy: -35.118 where: short stacking energy: -29.613 Base-Backbone interact. energy: -0.006 local terms energy: -50.184077 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -9.922 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -241.806290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.806290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.806290 (E_RNA) where: Base-Base interactions energy: -159.790 where: short stacking energy: -69.579 Base-Backbone interact. energy: -0.275 local terms energy: -81.742164 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -233.232037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.232037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.232037 (E_RNA) where: Base-Base interactions energy: -155.705 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.026 local terms energy: -77.500689 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 1.000000 Total energy: -221.441597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.441597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.441597 (E_RNA) where: Base-Base interactions energy: -143.131 where: short stacking energy: -71.912 Base-Backbone interact. energy: -0.109 local terms energy: -78.201202 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -208.315261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.315261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.315261 (E_RNA) where: Base-Base interactions energy: -132.316 where: short stacking energy: -62.049 Base-Backbone interact. energy: 0.966 local terms energy: -76.964777 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 1.100000 Total energy: -151.404475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.404475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.404475 (E_RNA) where: Base-Base interactions energy: -81.744 where: short stacking energy: -37.852 Base-Backbone interact. energy: -0.376 local terms energy: -69.283989 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 1.150000 Total energy: -153.655032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.655032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.655032 (E_RNA) where: Base-Base interactions energy: -85.276 where: short stacking energy: -39.827 Base-Backbone interact. energy: 0.037 local terms energy: -68.416754 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -96.848741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.848741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.848741 (E_RNA) where: Base-Base interactions energy: -39.237 where: short stacking energy: -24.124 Base-Backbone interact. energy: -0.320 local terms energy: -57.291736 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -5.277 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -109.117136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.117136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.117136 (E_RNA) where: Base-Base interactions energy: -42.765 where: short stacking energy: -42.765 Base-Backbone interact. energy: -0.176 local terms energy: -66.176013 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -82.981007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.981007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.981007 (E_RNA) where: Base-Base interactions energy: -30.823 where: short stacking energy: -28.454 Base-Backbone interact. energy: 0.237 local terms energy: -52.395663 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: 1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -88.188720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.188720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.188720 (E_RNA) where: Base-Base interactions energy: -37.922 where: short stacking energy: -18.065 Base-Backbone interact. energy: -0.141 local terms energy: -50.125433 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -229.443499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.443499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.443499 (E_RNA) where: Base-Base interactions energy: -145.999 where: short stacking energy: -58.692 Base-Backbone interact. energy: -0.649 local terms energy: -82.794690 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -234.487673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.487673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.487673 (E_RNA) where: Base-Base interactions energy: -152.185 where: short stacking energy: -66.248 Base-Backbone interact. energy: -0.256 local terms energy: -82.046479 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -222.879568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.879568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.879568 (E_RNA) where: Base-Base interactions energy: -144.226 where: short stacking energy: -64.740 Base-Backbone interact. energy: -0.488 local terms energy: -78.165220 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -10.575 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -203.353095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.353095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.353095 (E_RNA) where: Base-Base interactions energy: -125.915 where: short stacking energy: -56.890 Base-Backbone interact. energy: -0.072 local terms energy: -77.366291 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -15.908 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.100000 Total energy: -157.660234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.660234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.660234 (E_RNA) where: Base-Base interactions energy: -91.828 where: short stacking energy: -45.122 Base-Backbone interact. energy: -0.116 local terms energy: -65.716672 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.150000 Total energy: -140.231856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.231856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.231856 (E_RNA) where: Base-Base interactions energy: -80.220 where: short stacking energy: -42.654 Base-Backbone interact. energy: 1.691 local terms energy: -61.702689 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.200000 Total energy: -99.755434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.755434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.755434 (E_RNA) where: Base-Base interactions energy: -36.213 where: short stacking energy: -25.390 Base-Backbone interact. energy: -0.552 local terms energy: -62.990278 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -84.521158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.521158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.521158 (E_RNA) where: Base-Base interactions energy: -35.215 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.292 local terms energy: -49.014229 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -0.213 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: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -87.308093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.308093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.308093 (E_RNA) where: Base-Base interactions energy: -37.615 where: short stacking energy: -28.303 Base-Backbone interact. energy: -0.555 local terms energy: -49.137523 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -9.620 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -78.893496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.893496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.893496 (E_RNA) where: Base-Base interactions energy: -27.399 where: short stacking energy: -19.722 Base-Backbone interact. energy: -0.221 local terms energy: -51.272915 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: 3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -228.093030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.093030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.093030 (E_RNA) where: Base-Base interactions energy: -148.356 where: short stacking energy: -60.627 Base-Backbone interact. energy: -0.414 local terms energy: -79.322563 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -228.805216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.805216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.805216 (E_RNA) where: Base-Base interactions energy: -151.441 where: short stacking energy: -68.835 Base-Backbone interact. energy: -0.002 local terms energy: -77.362220 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -214.742371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.742371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.742371 (E_RNA) where: Base-Base interactions energy: -139.112 where: short stacking energy: -56.228 Base-Backbone interact. energy: -1.666 local terms energy: -73.964694 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 1.050000 Total energy: -211.756699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.756699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.756699 (E_RNA) where: Base-Base interactions energy: -130.589 where: short stacking energy: -55.016 Base-Backbone interact. energy: -0.007 local terms energy: -81.160982 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 1.100000 Total energy: -166.755409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.755409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.755409 (E_RNA) where: Base-Base interactions energy: -88.840 where: short stacking energy: -51.729 Base-Backbone interact. energy: -0.228 local terms energy: -77.686805 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 1.150000 Total energy: -98.258114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.258114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.258114 (E_RNA) where: Base-Base interactions energy: -29.676 where: short stacking energy: -29.676 Base-Backbone interact. energy: -0.120 local terms energy: -68.461408 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -115.657848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.657848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.657848 (E_RNA) where: Base-Base interactions energy: -69.976 where: short stacking energy: -38.381 Base-Backbone interact. energy: -0.113 local terms energy: -45.568177 where: bonds (distance) C4'-P energy: -5.476 bonds (distance) P-C4' energy: -10.558 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -100.257919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.257919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.257919 (E_RNA) where: Base-Base interactions energy: -50.249 where: short stacking energy: -34.388 Base-Backbone interact. energy: 0.630 local terms energy: -50.639147 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -92.557562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.557562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.557562 (E_RNA) where: Base-Base interactions energy: -28.372 where: short stacking energy: -24.296 Base-Backbone interact. energy: 0.677 local terms energy: -64.863007 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -77.555317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.555317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.555317 (E_RNA) where: Base-Base interactions energy: -31.822 where: short stacking energy: -24.526 Base-Backbone interact. energy: -0.346 local terms energy: -45.387809 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: 3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -232.234707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.234707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.234707 (E_RNA) where: Base-Base interactions energy: -159.532 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.452 local terms energy: -72.251163 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -11.231 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -228.703371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.703371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.703371 (E_RNA) where: Base-Base interactions energy: -148.637 where: short stacking energy: -62.836 Base-Backbone interact. energy: -0.060 local terms energy: -80.006195 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -216.180649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.180649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.180649 (E_RNA) where: Base-Base interactions energy: -147.212 where: short stacking energy: -64.635 Base-Backbone interact. energy: -1.762 local terms energy: -67.205790 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.000 (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: 170 Temperature: 1.050000 Total energy: -200.941600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.941600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.941600 (E_RNA) where: Base-Base interactions energy: -124.767 where: short stacking energy: -53.446 Base-Backbone interact. energy: 0.157 local terms energy: -76.332042 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -17.605 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -122.821813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.821813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.821813 (E_RNA) where: Base-Base interactions energy: -68.387 where: short stacking energy: -38.870 Base-Backbone interact. energy: 0.161 local terms energy: -54.596326 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -102.799436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.799436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.799436 (E_RNA) where: Base-Base interactions energy: -43.106 where: short stacking energy: -32.835 Base-Backbone interact. energy: -0.022 local terms energy: -59.671582 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -103.679024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.679024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.679024 (E_RNA) where: Base-Base interactions energy: -40.760 where: short stacking energy: -40.760 Base-Backbone interact. energy: -0.194 local terms energy: -62.724672 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -86.703035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.703035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.703035 (E_RNA) where: Base-Base interactions energy: -43.811 where: short stacking energy: -20.543 Base-Backbone interact. energy: 0.145 local terms energy: -43.036891 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -8.776 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -79.643402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.643402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.643402 (E_RNA) where: Base-Base interactions energy: -25.452 where: short stacking energy: -14.405 Base-Backbone interact. energy: -0.927 local terms energy: -53.263729 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: 0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -93.513245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.513245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.513245 (E_RNA) where: Base-Base interactions energy: -38.406 where: short stacking energy: -25.224 Base-Backbone interact. energy: -0.448 local terms energy: -54.658928 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -238.801868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.801868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.801868 (E_RNA) where: Base-Base interactions energy: -155.454 where: short stacking energy: -72.369 Base-Backbone interact. energy: -0.016 local terms energy: -83.331662 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -223.146048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.146048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.146048 (E_RNA) where: Base-Base interactions energy: -148.537 where: short stacking energy: -71.648 Base-Backbone interact. energy: -1.682 local terms energy: -72.926656 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -225.210078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.210078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.210078 (E_RNA) where: Base-Base interactions energy: -145.596 where: short stacking energy: -72.901 Base-Backbone interact. energy: -0.929 local terms energy: -78.685000 where: bonds (distance) C4'-P energy: -9.749 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.000 (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: 171 Temperature: 1.050000 Total energy: -202.851511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.851511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.851511 (E_RNA) where: Base-Base interactions energy: -133.249 where: short stacking energy: -61.004 Base-Backbone interact. energy: -0.188 local terms energy: -69.414986 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -11.447 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -136.285148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.285148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.285148 (E_RNA) where: Base-Base interactions energy: -72.492 where: short stacking energy: -43.609 Base-Backbone interact. energy: -0.261 local terms energy: -63.531763 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -95.941318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.941318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.941318 (E_RNA) where: Base-Base interactions energy: -42.234 where: short stacking energy: -33.881 Base-Backbone interact. energy: -0.272 local terms energy: -53.435171 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -115.172639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.172639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.172639 (E_RNA) where: Base-Base interactions energy: -52.678 where: short stacking energy: -41.083 Base-Backbone interact. energy: -0.044 local terms energy: -62.450765 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -88.211429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.211429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.211429 (E_RNA) where: Base-Base interactions energy: -29.879 where: short stacking energy: -29.630 Base-Backbone interact. energy: -0.006 local terms energy: -58.326314 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -79.370132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.370132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.370132 (E_RNA) where: Base-Base interactions energy: -30.670 where: short stacking energy: -30.670 Base-Backbone interact. energy: -0.248 local terms energy: -48.451325 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -86.014495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.014495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.014495 (E_RNA) where: Base-Base interactions energy: -40.121 where: short stacking energy: -36.543 Base-Backbone interact. energy: -0.080 local terms energy: -45.813423 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -2.932 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -238.475093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.475093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.475093 (E_RNA) where: Base-Base interactions energy: -151.246 where: short stacking energy: -78.321 Base-Backbone interact. energy: -0.086 local terms energy: -87.142949 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -23.635 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: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -219.175698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.175698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.175698 (E_RNA) where: Base-Base interactions energy: -139.019 where: short stacking energy: -62.516 Base-Backbone interact. energy: -2.227 local terms energy: -77.930060 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -222.467333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.467333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.467333 (E_RNA) where: Base-Base interactions energy: -142.181 where: short stacking energy: -56.139 Base-Backbone interact. energy: -0.098 local terms energy: -80.188712 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 1.050000 Total energy: -201.793152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.793152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.793152 (E_RNA) where: Base-Base interactions energy: -122.736 where: short stacking energy: -63.726 Base-Backbone interact. energy: -0.069 local terms energy: -78.987189 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -19.277 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: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -104.615406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.615406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.615406 (E_RNA) where: Base-Base interactions energy: -37.046 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.088 local terms energy: -67.481578 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 1.150000 Total energy: -101.475569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.475569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.475569 (E_RNA) where: Base-Base interactions energy: -45.397 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.088 local terms energy: -55.990667 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: 1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -96.437731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.437731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.437731 (E_RNA) where: Base-Base interactions energy: -38.721 where: short stacking energy: -38.721 Base-Backbone interact. energy: -0.378 local terms energy: -57.337977 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -98.029063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.029063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.029063 (E_RNA) where: Base-Base interactions energy: -46.816 where: short stacking energy: -38.757 Base-Backbone interact. energy: -0.178 local terms energy: -51.035336 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -6.826 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -5.119 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: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -76.023289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.023289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.023289 (E_RNA) where: Base-Base interactions energy: -37.666 where: short stacking energy: -21.731 Base-Backbone interact. energy: 0.320 local terms energy: -38.677293 where: bonds (distance) C4'-P energy: -10.499 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -11.086 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: 2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -79.421520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.421520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.421520 (E_RNA) where: Base-Base interactions energy: -24.461 where: short stacking energy: -20.647 Base-Backbone interact. energy: -0.275 local terms energy: -54.684559 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -238.145971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.145971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.145971 (E_RNA) where: Base-Base interactions energy: -151.528 where: short stacking energy: -67.113 Base-Backbone interact. energy: 0.738 local terms energy: -87.356616 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -235.126953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.126953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.126953 (E_RNA) where: Base-Base interactions energy: -153.301 where: short stacking energy: -71.231 Base-Backbone interact. energy: -1.382 local terms energy: -80.443587 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -19.745 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -211.886398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.886398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.886398 (E_RNA) where: Base-Base interactions energy: -141.762 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.088 local terms energy: -70.036884 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.050000 Total energy: -216.593857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.593857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.593857 (E_RNA) where: Base-Base interactions energy: -138.869 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.026 local terms energy: -77.698373 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.100000 Total energy: -112.291421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.291421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.291421 (E_RNA) where: Base-Base interactions energy: -56.166 where: short stacking energy: -27.010 Base-Backbone interact. energy: -0.489 local terms energy: -55.636274 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: 2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -106.064191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.064191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.064191 (E_RNA) where: Base-Base interactions energy: -41.644 where: short stacking energy: -28.896 Base-Backbone interact. energy: -0.279 local terms energy: -64.141238 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.200000 Total energy: -89.516548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.516548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.516548 (E_RNA) where: Base-Base interactions energy: -30.950 where: short stacking energy: -23.529 Base-Backbone interact. energy: -0.483 local terms energy: -58.083345 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -93.577594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.577594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.577594 (E_RNA) where: Base-Base interactions energy: -40.479 where: short stacking energy: -19.179 Base-Backbone interact. energy: -0.019 local terms energy: -53.079247 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -1.506 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -88.930963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.930963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.930963 (E_RNA) where: Base-Base interactions energy: -34.777 where: short stacking energy: -15.482 Base-Backbone interact. energy: -0.245 local terms energy: -53.909003 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -86.421379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.421379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.421379 (E_RNA) where: Base-Base interactions energy: -34.455 where: short stacking energy: -19.897 Base-Backbone interact. energy: -1.430 local terms energy: -50.536366 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -232.787707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.787707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.787707 (E_RNA) where: Base-Base interactions energy: -149.551 where: short stacking energy: -70.843 Base-Backbone interact. energy: -0.116 local terms energy: -83.121296 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -235.728986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.728986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.728986 (E_RNA) where: Base-Base interactions energy: -154.970 where: short stacking energy: -72.417 Base-Backbone interact. energy: -0.007 local terms energy: -80.751715 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -22.385 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: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -213.560234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.560234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.560234 (E_RNA) where: Base-Base interactions energy: -134.026 where: short stacking energy: -64.591 Base-Backbone interact. energy: -0.105 local terms energy: -79.428560 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.050000 Total energy: -202.608491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.608491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.608491 (E_RNA) where: Base-Base interactions energy: -123.963 where: short stacking energy: -56.932 Base-Backbone interact. energy: -2.434 local terms energy: -76.211038 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.100000 Total energy: -134.519062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.519062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.519062 (E_RNA) where: Base-Base interactions energy: -73.724 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.554 local terms energy: -60.241077 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -3.032 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.150000 Total energy: -104.435263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.435263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.435263 (E_RNA) where: Base-Base interactions energy: -40.702 where: short stacking energy: -27.692 Base-Backbone interact. energy: -0.596 local terms energy: -63.136747 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -118.726700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.726700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.726700 (E_RNA) where: Base-Base interactions energy: -59.018 where: short stacking energy: -32.966 Base-Backbone interact. energy: -0.189 local terms energy: -59.519301 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -10.244 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -88.974987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.974987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.974987 (E_RNA) where: Base-Base interactions energy: -40.970 where: short stacking energy: -38.109 Base-Backbone interact. energy: 1.558 local terms energy: -49.563565 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -6.923 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -106.779545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.779545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.779545 (E_RNA) where: Base-Base interactions energy: -45.387 where: short stacking energy: -31.882 Base-Backbone interact. energy: 0.654 local terms energy: -62.046532 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -79.414698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.414698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.414698 (E_RNA) where: Base-Base interactions energy: -28.249 where: short stacking energy: -22.149 Base-Backbone interact. energy: 1.038 local terms energy: -52.204277 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -228.962723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.962723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.962723 (E_RNA) where: Base-Base interactions energy: -147.829 where: short stacking energy: -72.399 Base-Backbone interact. energy: -0.003 local terms energy: -81.131106 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -20.091 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: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -208.622026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.622026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.622026 (E_RNA) where: Base-Base interactions energy: -120.648 where: short stacking energy: -59.722 Base-Backbone interact. energy: -0.003 local terms energy: -87.970893 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -21.620 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -227.852205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.852205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.852205 (E_RNA) where: Base-Base interactions energy: -147.175 where: short stacking energy: -65.061 Base-Backbone interact. energy: -0.038 local terms energy: -80.639156 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (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: 175 Temperature: 1.050000 Total energy: -216.411612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.411612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.411612 (E_RNA) where: Base-Base interactions energy: -144.941 where: short stacking energy: -61.543 Base-Backbone interact. energy: -0.174 local terms energy: -71.296353 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -16.226 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: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -113.957843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.957843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.957843 (E_RNA) where: Base-Base interactions energy: -57.356 where: short stacking energy: -41.002 Base-Backbone interact. energy: 0.255 local terms energy: -56.856101 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -143.396618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.396618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.396618 (E_RNA) where: Base-Base interactions energy: -81.753 where: short stacking energy: -45.256 Base-Backbone interact. energy: -0.421 local terms energy: -61.222471 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -94.361175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.361175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.361175 (E_RNA) where: Base-Base interactions energy: -38.062 where: short stacking energy: -38.062 Base-Backbone interact. energy: -0.045 local terms energy: -56.254518 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -7.724 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -92.967537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.967537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.967537 (E_RNA) where: Base-Base interactions energy: -45.513 where: short stacking energy: -28.080 Base-Backbone interact. energy: -0.314 local terms energy: -47.140879 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -3.183 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -99.268372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.268372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.268372 (E_RNA) where: Base-Base interactions energy: -38.475 where: short stacking energy: -21.270 Base-Backbone interact. energy: -0.039 local terms energy: -60.754139 where: bonds (distance) C4'-P energy: -8.122 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -77.461225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.461225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.461225 (E_RNA) where: Base-Base interactions energy: -17.604 where: short stacking energy: -17.604 Base-Backbone interact. energy: -0.083 local terms energy: -59.774213 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: 0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -238.739970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.739970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.739970 (E_RNA) where: Base-Base interactions energy: -152.932 where: short stacking energy: -80.923 Base-Backbone interact. energy: -0.003 local terms energy: -85.804373 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 0.950000 Total energy: -212.968259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.968259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.968259 (E_RNA) where: Base-Base interactions energy: -130.719 where: short stacking energy: -62.799 Base-Backbone interact. energy: -0.083 local terms energy: -82.165741 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -206.534719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.534719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.534719 (E_RNA) where: Base-Base interactions energy: -136.219 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.147 local terms energy: -70.169412 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -216.798584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.798584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.798584 (E_RNA) where: Base-Base interactions energy: -137.908 where: short stacking energy: -53.104 Base-Backbone interact. energy: -0.130 local terms energy: -78.760418 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -156.164053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.164053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.164053 (E_RNA) where: Base-Base interactions energy: -92.779 where: short stacking energy: -50.303 Base-Backbone interact. energy: 0.074 local terms energy: -63.459160 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -6.238 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: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -93.919004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.919004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.919004 (E_RNA) where: Base-Base interactions energy: -33.287 where: short stacking energy: -33.287 Base-Backbone interact. energy: -0.821 local terms energy: -59.810233 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -106.312877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.312877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.312877 (E_RNA) where: Base-Base interactions energy: -50.100 where: short stacking energy: -38.357 Base-Backbone interact. energy: -0.299 local terms energy: -55.914173 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -118.587514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.587514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.587514 (E_RNA) where: Base-Base interactions energy: -57.665 where: short stacking energy: -31.554 Base-Backbone interact. energy: -0.226 local terms energy: -60.696387 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -81.059268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.059268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.059268 (E_RNA) where: Base-Base interactions energy: -27.194 where: short stacking energy: -27.194 Base-Backbone interact. energy: -0.122 local terms energy: -53.742744 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -10.642 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -84.387574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.387574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.387574 (E_RNA) where: Base-Base interactions energy: -31.139 where: short stacking energy: -16.689 Base-Backbone interact. energy: -0.125 local terms energy: -53.123421 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: 0.919 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 0.900000 Total energy: -233.908903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.908903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.908903 (E_RNA) where: Base-Base interactions energy: -143.928 where: short stacking energy: -75.195 Base-Backbone interact. energy: 0.331 local terms energy: -90.312174 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 0.950000 Total energy: -221.204047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.204047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.204047 (E_RNA) where: Base-Base interactions energy: -141.246 where: short stacking energy: -61.512 Base-Backbone interact. energy: -0.552 local terms energy: -79.406184 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.000000 Total energy: -216.619480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.619480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.619480 (E_RNA) where: Base-Base interactions energy: -144.202 where: short stacking energy: -59.058 Base-Backbone interact. energy: 0.978 local terms energy: -73.395444 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -226.309778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.309778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.309778 (E_RNA) where: Base-Base interactions energy: -146.586 where: short stacking energy: -65.110 Base-Backbone interact. energy: -0.360 local terms energy: -79.364620 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.100000 Total energy: -153.426417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.426417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.426417 (E_RNA) where: Base-Base interactions energy: -82.822 where: short stacking energy: -52.840 Base-Backbone interact. energy: -0.016 local terms energy: -70.588955 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -14.454 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.150000 Total energy: -156.629498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.629498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.629498 (E_RNA) where: Base-Base interactions energy: -92.148 where: short stacking energy: -48.502 Base-Backbone interact. energy: -0.476 local terms energy: -64.004579 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.200000 Total energy: -94.293107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.293107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.293107 (E_RNA) where: Base-Base interactions energy: -41.774 where: short stacking energy: -39.695 Base-Backbone interact. energy: -0.110 local terms energy: -52.408884 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -96.278877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.278877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.278877 (E_RNA) where: Base-Base interactions energy: -36.634 where: short stacking energy: -29.421 Base-Backbone interact. energy: 0.417 local terms energy: -60.062145 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -5.395 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: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -86.866370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.866370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.866370 (E_RNA) where: Base-Base interactions energy: -35.588 where: short stacking energy: -30.731 Base-Backbone interact. energy: -0.140 local terms energy: -51.137683 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -80.723984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.723984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.723984 (E_RNA) where: Base-Base interactions energy: -34.038 where: short stacking energy: -31.291 Base-Backbone interact. energy: 0.176 local terms energy: -46.861651 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 0.900000 Total energy: -239.340772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.340772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.340772 (E_RNA) where: Base-Base interactions energy: -156.490 where: short stacking energy: -73.996 Base-Backbone interact. energy: -0.009 local terms energy: -82.842223 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 0.950000 Total energy: -209.100880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.100880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.100880 (E_RNA) where: Base-Base interactions energy: -127.698 where: short stacking energy: -66.488 Base-Backbone interact. energy: -0.414 local terms energy: -80.988411 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -220.772005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.772005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.772005 (E_RNA) where: Base-Base interactions energy: -138.427 where: short stacking energy: -58.487 Base-Backbone interact. energy: -0.087 local terms energy: -82.258214 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -193.253733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.253733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.253733 (E_RNA) where: Base-Base interactions energy: -127.339 where: short stacking energy: -52.884 Base-Backbone interact. energy: -0.234 local terms energy: -65.681133 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -163.765024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.765024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.765024 (E_RNA) where: Base-Base interactions energy: -100.631 where: short stacking energy: -50.284 Base-Backbone interact. energy: -0.117 local terms energy: -63.016700 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -172.389544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.389544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.389544 (E_RNA) where: Base-Base interactions energy: -100.511 where: short stacking energy: -49.889 Base-Backbone interact. energy: -0.033 local terms energy: -71.845622 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.200000 Total energy: -91.711331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.711331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.711331 (E_RNA) where: Base-Base interactions energy: -41.864 where: short stacking energy: -34.561 Base-Backbone interact. energy: -0.338 local terms energy: -49.509017 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -91.342267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.342267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.342267 (E_RNA) where: Base-Base interactions energy: -38.140 where: short stacking energy: -35.845 Base-Backbone interact. energy: -0.080 local terms energy: -53.122351 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -9.940 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -83.982597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.982597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.982597 (E_RNA) where: Base-Base interactions energy: -31.969 where: short stacking energy: -25.986 Base-Backbone interact. energy: 0.333 local terms energy: -52.347027 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: 2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -82.152791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.152791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.152791 (E_RNA) where: Base-Base interactions energy: -34.158 where: short stacking energy: -34.158 Base-Backbone interact. energy: -0.056 local terms energy: -47.938219 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -10.136 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 0.900000 Total energy: -236.961504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.961504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.961504 (E_RNA) where: Base-Base interactions energy: -149.303 where: short stacking energy: -73.885 Base-Backbone interact. energy: -0.204 local terms energy: -87.454136 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -234.015364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.015364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.015364 (E_RNA) where: Base-Base interactions energy: -155.743 where: short stacking energy: -76.204 Base-Backbone interact. energy: -0.005 local terms energy: -78.267740 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -232.779925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.779925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.779925 (E_RNA) where: Base-Base interactions energy: -146.476 where: short stacking energy: -74.630 Base-Backbone interact. energy: -0.003 local terms energy: -86.301425 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -196.555129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.555129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.555129 (E_RNA) where: Base-Base interactions energy: -122.547 where: short stacking energy: -54.868 Base-Backbone interact. energy: -0.398 local terms energy: -73.609997 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -152.615794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.615794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.615794 (E_RNA) where: Base-Base interactions energy: -90.645 where: short stacking energy: -40.580 Base-Backbone interact. energy: -0.118 local terms energy: -61.853682 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.150000 Total energy: -164.427944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.427944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.427944 (E_RNA) where: Base-Base interactions energy: -94.433 where: short stacking energy: -45.861 Base-Backbone interact. energy: -0.085 local terms energy: -69.909396 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.200000 Total energy: -91.140113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.140113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.140113 (E_RNA) where: Base-Base interactions energy: -38.336 where: short stacking energy: -29.364 Base-Backbone interact. energy: 1.081 local terms energy: -53.884898 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: 0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -98.790103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.790103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.790103 (E_RNA) where: Base-Base interactions energy: -53.405 where: short stacking energy: -32.140 Base-Backbone interact. energy: 1.148 local terms energy: -46.533125 where: bonds (distance) C4'-P energy: -8.710 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -81.154849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.154849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.154849 (E_RNA) where: Base-Base interactions energy: -27.409 where: short stacking energy: -27.409 Base-Backbone interact. energy: -0.314 local terms energy: -53.432753 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -3.939 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -90.814289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.814289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.814289 (E_RNA) where: Base-Base interactions energy: -37.622 where: short stacking energy: -31.511 Base-Backbone interact. energy: -0.029 local terms energy: -53.162802 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -11.170 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -243.327931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.327931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.327931 (E_RNA) where: Base-Base interactions energy: -157.368 where: short stacking energy: -68.120 Base-Backbone interact. energy: -0.043 local terms energy: -85.916232 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -227.213109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.213109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.213109 (E_RNA) where: Base-Base interactions energy: -152.973 where: short stacking energy: -64.695 Base-Backbone interact. energy: -0.744 local terms energy: -73.496211 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -194.001406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.001406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.001406 (E_RNA) where: Base-Base interactions energy: -118.473 where: short stacking energy: -55.198 Base-Backbone interact. energy: -0.003 local terms energy: -75.525675 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 1.050000 Total energy: -219.255733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.255733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.255733 (E_RNA) where: Base-Base interactions energy: -149.727 where: short stacking energy: -74.856 Base-Backbone interact. energy: -0.001 local terms energy: -69.527260 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 1.100000 Total energy: -134.277803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.277803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.277803 (E_RNA) where: Base-Base interactions energy: -68.904 where: short stacking energy: -37.444 Base-Backbone interact. energy: -1.203 local terms energy: -64.170413 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -144.614356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.614356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.614356 (E_RNA) where: Base-Base interactions energy: -81.280 where: short stacking energy: -54.524 Base-Backbone interact. energy: -0.023 local terms energy: -63.311140 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -95.386094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.386094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.386094 (E_RNA) where: Base-Base interactions energy: -34.434 where: short stacking energy: -21.527 Base-Backbone interact. energy: -0.204 local terms energy: -60.748762 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -84.853576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.853576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.853576 (E_RNA) where: Base-Base interactions energy: -30.875 where: short stacking energy: -26.745 Base-Backbone interact. energy: -0.066 local terms energy: -53.913161 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -10.030 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -82.166278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.166278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.166278 (E_RNA) where: Base-Base interactions energy: -37.059 where: short stacking energy: -27.966 Base-Backbone interact. energy: -0.710 local terms energy: -44.396565 where: bonds (distance) C4'-P energy: -8.891 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -87.992195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.992195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.992195 (E_RNA) where: Base-Base interactions energy: -34.831 where: short stacking energy: -22.908 Base-Backbone interact. energy: -0.112 local terms energy: -53.049147 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -230.413776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.413776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.413776 (E_RNA) where: Base-Base interactions energy: -151.627 where: short stacking energy: -64.479 Base-Backbone interact. energy: -0.172 local terms energy: -78.614696 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -203.009116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.009116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.009116 (E_RNA) where: Base-Base interactions energy: -128.182 where: short stacking energy: -56.764 Base-Backbone interact. energy: -0.101 local terms energy: -74.726348 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -227.884678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.884678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.884678 (E_RNA) where: Base-Base interactions energy: -158.208 where: short stacking energy: -69.715 Base-Backbone interact. energy: -0.041 local terms energy: -69.634920 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -233.121590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.121590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.121590 (E_RNA) where: Base-Base interactions energy: -155.834 where: short stacking energy: -72.953 Base-Backbone interact. energy: -0.156 local terms energy: -77.131062 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (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: 181 Temperature: 1.100000 Total energy: -112.125644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.125644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.125644 (E_RNA) where: Base-Base interactions energy: -55.472 where: short stacking energy: -38.359 Base-Backbone interact. energy: -0.200 local terms energy: -56.453064 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -107.718402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.718402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.718402 (E_RNA) where: Base-Base interactions energy: -47.303 where: short stacking energy: -47.303 Base-Backbone interact. energy: 2.173 local terms energy: -62.588367 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -144.746875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.746875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.746875 (E_RNA) where: Base-Base interactions energy: -78.809 where: short stacking energy: -38.549 Base-Backbone interact. energy: -0.087 local terms energy: -65.850797 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -83.174052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.174052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.174052 (E_RNA) where: Base-Base interactions energy: -31.223 where: short stacking energy: -30.509 Base-Backbone interact. energy: -0.829 local terms energy: -51.121154 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -86.216513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.216513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.216513 (E_RNA) where: Base-Base interactions energy: -31.795 where: short stacking energy: -29.476 Base-Backbone interact. energy: -0.327 local terms energy: -54.094294 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -95.520654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.520654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.520654 (E_RNA) where: Base-Base interactions energy: -52.340 where: short stacking energy: -24.305 Base-Backbone interact. energy: -1.056 local terms energy: -42.124466 where: bonds (distance) C4'-P energy: -8.846 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -0.853 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -230.269210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.269210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.269210 (E_RNA) where: Base-Base interactions energy: -149.881 where: short stacking energy: -70.235 Base-Backbone interact. energy: -0.113 local terms energy: -80.274736 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -216.230631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.230631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.230631 (E_RNA) where: Base-Base interactions energy: -135.515 where: short stacking energy: -68.873 Base-Backbone interact. energy: -0.305 local terms energy: -80.410786 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.000000 Total energy: -230.500141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.500141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.500141 (E_RNA) where: Base-Base interactions energy: -146.773 where: short stacking energy: -69.182 Base-Backbone interact. energy: -0.000 local terms energy: -83.727134 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.050000 Total energy: -227.211233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.211233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.211233 (E_RNA) where: Base-Base interactions energy: -144.379 where: short stacking energy: -69.962 Base-Backbone interact. energy: -0.069 local terms energy: -82.762867 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.000 (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: 182 Temperature: 1.100000 Total energy: -118.392648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.392648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.392648 (E_RNA) where: Base-Base interactions energy: -61.135 where: short stacking energy: -29.612 Base-Backbone interact. energy: -0.315 local terms energy: -56.942640 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -2.000 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: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -113.258200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.258200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.258200 (E_RNA) where: Base-Base interactions energy: -53.926 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.190 local terms energy: -59.142241 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -146.210176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.210176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.210176 (E_RNA) where: Base-Base interactions energy: -78.034 where: short stacking energy: -38.681 Base-Backbone interact. energy: -1.009 local terms energy: -67.168021 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -92.793105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.793105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.793105 (E_RNA) where: Base-Base interactions energy: -36.823 where: short stacking energy: -17.766 Base-Backbone interact. energy: -0.702 local terms energy: -55.268091 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -85.964497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.964497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.964497 (E_RNA) where: Base-Base interactions energy: -31.988 where: short stacking energy: -21.917 Base-Backbone interact. energy: -0.126 local terms energy: -53.849728 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: 0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -78.648308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.648308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.648308 (E_RNA) where: Base-Base interactions energy: -28.013 where: short stacking energy: -18.914 Base-Backbone interact. energy: -0.078 local terms energy: -50.557002 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -239.045619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.045619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.045619 (E_RNA) where: Base-Base interactions energy: -156.392 where: short stacking energy: -69.157 Base-Backbone interact. energy: -0.377 local terms energy: -82.276552 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (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: 183 Temperature: 0.950000 Total energy: -225.705435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.705435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.705435 (E_RNA) where: Base-Base interactions energy: -147.629 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.016 local terms energy: -78.060242 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.000 (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: 183 Temperature: 1.000000 Total energy: -206.717787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.717787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.717787 (E_RNA) where: Base-Base interactions energy: -125.493 where: short stacking energy: -63.526 Base-Backbone interact. energy: 0.148 local terms energy: -81.372302 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 0.000 (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: 183 Temperature: 1.050000 Total energy: -198.486613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.486613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.486613 (E_RNA) where: Base-Base interactions energy: -122.929 where: short stacking energy: -56.686 Base-Backbone interact. energy: -0.018 local terms energy: -75.539266 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -103.413222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.413222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.413222 (E_RNA) where: Base-Base interactions energy: -37.974 where: short stacking energy: -37.974 Base-Backbone interact. energy: -0.508 local terms energy: -64.931891 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -139.406467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.406467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.406467 (E_RNA) where: Base-Base interactions energy: -75.406 where: short stacking energy: -37.173 Base-Backbone interact. energy: -0.265 local terms energy: -63.735810 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -135.144394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.144394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.144394 (E_RNA) where: Base-Base interactions energy: -64.986 where: short stacking energy: -46.189 Base-Backbone interact. energy: -0.285 local terms energy: -69.872716 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -91.831519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.831519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.831519 (E_RNA) where: Base-Base interactions energy: -40.256 where: short stacking energy: -15.309 Base-Backbone interact. energy: -1.719 local terms energy: -49.856700 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -76.497476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.497476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.497476 (E_RNA) where: Base-Base interactions energy: -23.509 where: short stacking energy: -23.509 Base-Backbone interact. energy: -0.120 local terms energy: -52.868149 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -11.616 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -84.833644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.833644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.833644 (E_RNA) where: Base-Base interactions energy: -31.699 where: short stacking energy: -20.552 Base-Backbone interact. energy: -0.180 local terms energy: -52.954338 where: bonds (distance) C4'-P energy: -6.872 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -239.903384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.903384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.903384 (E_RNA) where: Base-Base interactions energy: -156.523 where: short stacking energy: -73.094 Base-Backbone interact. energy: -0.253 local terms energy: -83.127860 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -218.331149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.331149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.331149 (E_RNA) where: Base-Base interactions energy: -138.834 where: short stacking energy: -66.049 Base-Backbone interact. energy: -0.768 local terms energy: -78.728474 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (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: 184 Temperature: 1.000000 Total energy: -222.593749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.593749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.593749 (E_RNA) where: Base-Base interactions energy: -145.486 where: short stacking energy: -66.940 Base-Backbone interact. energy: -0.230 local terms energy: -76.877815 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -22.000 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: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -206.154630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.154630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.154630 (E_RNA) where: Base-Base interactions energy: -131.041 where: short stacking energy: -60.089 Base-Backbone interact. energy: -0.435 local terms energy: -74.678444 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -146.240659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.240659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.240659 (E_RNA) where: Base-Base interactions energy: -79.692 where: short stacking energy: -39.049 Base-Backbone interact. energy: -0.507 local terms energy: -66.041644 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (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: 184 Temperature: 1.150000 Total energy: -104.440751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.440751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.440751 (E_RNA) where: Base-Base interactions energy: -52.116 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.118 local terms energy: -52.206474 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -10.128 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -87.426283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.426283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.426283 (E_RNA) where: Base-Base interactions energy: -35.947 where: short stacking energy: -25.205 Base-Backbone interact. energy: -0.066 local terms energy: -51.413144 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -0.885 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -115.767817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.767817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.767817 (E_RNA) where: Base-Base interactions energy: -58.597 where: short stacking energy: -28.844 Base-Backbone interact. energy: -0.015 local terms energy: -57.155658 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -89.977912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.977912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.977912 (E_RNA) where: Base-Base interactions energy: -29.138 where: short stacking energy: -25.979 Base-Backbone interact. energy: -0.114 local terms energy: -60.725856 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -83.447600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.447600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.447600 (E_RNA) where: Base-Base interactions energy: -27.142 where: short stacking energy: -21.741 Base-Backbone interact. energy: -0.264 local terms energy: -56.041437 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -1.540 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -240.446658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.446658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.446658 (E_RNA) where: Base-Base interactions energy: -157.843 where: short stacking energy: -64.641 Base-Backbone interact. energy: -0.007 local terms energy: -82.596509 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 0.950000 Total energy: -230.146322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.146322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.146322 (E_RNA) where: Base-Base interactions energy: -148.718 where: short stacking energy: -78.791 Base-Backbone interact. energy: -0.014 local terms energy: -81.414450 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.000000 Total energy: -229.945218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.945218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.945218 (E_RNA) where: Base-Base interactions energy: -149.774 where: short stacking energy: -65.498 Base-Backbone interact. energy: -0.034 local terms energy: -80.137338 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -204.107186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.107186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.107186 (E_RNA) where: Base-Base interactions energy: -134.585 where: short stacking energy: -55.536 Base-Backbone interact. energy: -0.863 local terms energy: -68.659039 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.100000 Total energy: -160.022029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.022029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.022029 (E_RNA) where: Base-Base interactions energy: -90.323 where: short stacking energy: -53.547 Base-Backbone interact. energy: -0.115 local terms energy: -69.584241 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.150000 Total energy: -94.614096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.614096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.614096 (E_RNA) where: Base-Base interactions energy: -39.680 where: short stacking energy: -27.028 Base-Backbone interact. energy: -0.116 local terms energy: -54.817883 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -93.592717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.592717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.592717 (E_RNA) where: Base-Base interactions energy: -32.790 where: short stacking energy: -23.578 Base-Backbone interact. energy: -0.236 local terms energy: -60.566966 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -109.699018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.699018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.699018 (E_RNA) where: Base-Base interactions energy: -62.185 where: short stacking energy: -22.578 Base-Backbone interact. energy: -0.258 local terms energy: -47.255587 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: 4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -82.726375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.726375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.726375 (E_RNA) where: Base-Base interactions energy: -28.907 where: short stacking energy: -18.076 Base-Backbone interact. energy: -1.046 local terms energy: -52.773368 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -79.540978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.540978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.540978 (E_RNA) where: Base-Base interactions energy: -34.896 where: short stacking energy: -23.697 Base-Backbone interact. energy: -0.259 local terms energy: -44.385833 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: 2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -236.585463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.585463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.585463 (E_RNA) where: Base-Base interactions energy: -157.425 where: short stacking energy: -68.692 Base-Backbone interact. energy: 0.491 local terms energy: -79.651826 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -243.316791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.316791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.316791 (E_RNA) where: Base-Base interactions energy: -160.972 where: short stacking energy: -74.448 Base-Backbone interact. energy: -0.076 local terms energy: -82.269414 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.000000 Total energy: -217.275698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.275698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.275698 (E_RNA) where: Base-Base interactions energy: -135.592 where: short stacking energy: -60.681 Base-Backbone interact. energy: -1.395 local terms energy: -80.289087 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.050000 Total energy: -187.636353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.636353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.636353 (E_RNA) where: Base-Base interactions energy: -112.699 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.675 local terms energy: -74.262522 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.100000 Total energy: -156.308219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.308219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.308219 (E_RNA) where: Base-Base interactions energy: -100.494 where: short stacking energy: -42.758 Base-Backbone interact. energy: 1.308 local terms energy: -57.122176 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -95.957979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.957979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.957979 (E_RNA) where: Base-Base interactions energy: -37.580 where: short stacking energy: -37.580 Base-Backbone interact. energy: -0.292 local terms energy: -58.086097 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -110.057755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.057755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.057755 (E_RNA) where: Base-Base interactions energy: -52.096 where: short stacking energy: -32.653 Base-Backbone interact. energy: -0.377 local terms energy: -57.585308 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -95.508025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.508025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.508025 (E_RNA) where: Base-Base interactions energy: -35.865 where: short stacking energy: -34.157 Base-Backbone interact. energy: -0.010 local terms energy: -59.632895 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -9.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -87.008698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.008698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.008698 (E_RNA) where: Base-Base interactions energy: -40.342 where: short stacking energy: -35.277 Base-Backbone interact. energy: -0.069 local terms energy: -46.597695 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -72.829301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.829301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.829301 (E_RNA) where: Base-Base interactions energy: -27.539 where: short stacking energy: -23.696 Base-Backbone interact. energy: -0.308 local terms energy: -44.982401 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -230.268314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.268314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.268314 (E_RNA) where: Base-Base interactions energy: -152.611 where: short stacking energy: -63.736 Base-Backbone interact. energy: -0.089 local terms energy: -77.568591 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -237.926185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.926185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.926185 (E_RNA) where: Base-Base interactions energy: -159.362 where: short stacking energy: -68.504 Base-Backbone interact. energy: -0.670 local terms energy: -77.893540 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 1.000000 Total energy: -221.020549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.020549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.020549 (E_RNA) where: Base-Base interactions energy: -138.756 where: short stacking energy: -71.163 Base-Backbone interact. energy: -0.005 local terms energy: -82.260019 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -23.506 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: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -173.394669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.394669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.394669 (E_RNA) where: Base-Base interactions energy: -110.510 where: short stacking energy: -47.073 Base-Backbone interact. energy: -0.781 local terms energy: -62.103849 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -12.092 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -184.944208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.944208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.944208 (E_RNA) where: Base-Base interactions energy: -112.532 where: short stacking energy: -53.479 Base-Backbone interact. energy: -0.178 local terms energy: -72.234338 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -13.993 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: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -93.207367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.207367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.207367 (E_RNA) where: Base-Base interactions energy: -33.514 where: short stacking energy: -32.756 Base-Backbone interact. energy: -0.508 local terms energy: -59.185203 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -139.734106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.734106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.734106 (E_RNA) where: Base-Base interactions energy: -74.900 where: short stacking energy: -38.956 Base-Backbone interact. energy: -0.014 local terms energy: -64.820437 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -90.766443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.766443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.766443 (E_RNA) where: Base-Base interactions energy: -32.585 where: short stacking energy: -28.679 Base-Backbone interact. energy: -0.779 local terms energy: -57.402187 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -11.752 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -85.214074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.214074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.214074 (E_RNA) where: Base-Base interactions energy: -25.476 where: short stacking energy: -25.476 Base-Backbone interact. energy: -0.323 local terms energy: -59.415216 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -80.666096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.666096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.666096 (E_RNA) where: Base-Base interactions energy: -35.720 where: short stacking energy: -26.633 Base-Backbone interact. energy: -0.082 local terms energy: -44.864273 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -9.095 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -241.333720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.333720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.333720 (E_RNA) where: Base-Base interactions energy: -161.014 where: short stacking energy: -68.740 Base-Backbone interact. energy: -0.102 local terms energy: -80.218018 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 0.950000 Total energy: -208.912146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.912146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.912146 (E_RNA) where: Base-Base interactions energy: -132.771 where: short stacking energy: -68.712 Base-Backbone interact. energy: -0.077 local terms energy: -76.064755 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 1.000000 Total energy: -210.832546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.832546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.832546 (E_RNA) where: Base-Base interactions energy: -137.769 where: short stacking energy: -67.348 Base-Backbone interact. energy: -0.005 local terms energy: -73.058484 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -173.559381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.559381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.559381 (E_RNA) where: Base-Base interactions energy: -109.956 where: short stacking energy: -46.368 Base-Backbone interact. energy: -0.147 local terms energy: -63.456301 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 1.100000 Total energy: -193.848592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.848592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.848592 (E_RNA) where: Base-Base interactions energy: -130.536 where: short stacking energy: -65.146 Base-Backbone interact. energy: -0.003 local terms energy: -63.308766 where: bonds (distance) C4'-P energy: -9.737 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -103.094294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.094294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.094294 (E_RNA) where: Base-Base interactions energy: -36.760 where: short stacking energy: -34.805 Base-Backbone interact. energy: 0.737 local terms energy: -67.071244 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -110.688014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.688014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.688014 (E_RNA) where: Base-Base interactions energy: -49.120 where: short stacking energy: -32.448 Base-Backbone interact. energy: -0.305 local terms energy: -61.263038 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -6.417 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -81.968269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.968269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.968269 (E_RNA) where: Base-Base interactions energy: -32.654 where: short stacking energy: -32.555 Base-Backbone interact. energy: -0.049 local terms energy: -49.265357 where: bonds (distance) C4'-P energy: -9.856 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: 2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -91.201964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.201964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.201964 (E_RNA) where: Base-Base interactions energy: -33.302 where: short stacking energy: -33.166 Base-Backbone interact. energy: -0.355 local terms energy: -57.544933 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -90.174875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.174875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.174875 (E_RNA) where: Base-Base interactions energy: -32.528 where: short stacking energy: -32.528 Base-Backbone interact. energy: -0.062 local terms energy: -57.584737 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -238.265544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.265544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.265544 (E_RNA) where: Base-Base interactions energy: -157.308 where: short stacking energy: -69.788 Base-Backbone interact. energy: -0.044 local terms energy: -80.913754 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 0.950000 Total energy: -214.984991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.984991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.984991 (E_RNA) where: Base-Base interactions energy: -134.784 where: short stacking energy: -67.535 Base-Backbone interact. energy: -0.000 local terms energy: -80.201047 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 1.000000 Total energy: -205.215834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.215834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.215834 (E_RNA) where: Base-Base interactions energy: -133.998 where: short stacking energy: -60.864 Base-Backbone interact. energy: -0.641 local terms energy: -70.576537 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -206.446260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.446260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.446260 (E_RNA) where: Base-Base interactions energy: -134.044 where: short stacking energy: -59.108 Base-Backbone interact. energy: -0.046 local terms energy: -72.356337 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -152.045257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.045257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.045257 (E_RNA) where: Base-Base interactions energy: -88.391 where: short stacking energy: -49.448 Base-Backbone interact. energy: -0.311 local terms energy: -63.342814 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 1.150000 Total energy: -129.005872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.005872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.005872 (E_RNA) where: Base-Base interactions energy: -66.100 where: short stacking energy: -25.318 Base-Backbone interact. energy: -0.091 local terms energy: -62.814856 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -110.152257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.152257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.152257 (E_RNA) where: Base-Base interactions energy: -57.958 where: short stacking energy: -21.677 Base-Backbone interact. energy: -2.726 local terms energy: -49.468839 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -88.725039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.725039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.725039 (E_RNA) where: Base-Base interactions energy: -33.775 where: short stacking energy: -33.775 Base-Backbone interact. energy: -0.088 local terms energy: -54.862385 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -79.255939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.255939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.255939 (E_RNA) where: Base-Base interactions energy: -30.476 where: short stacking energy: -15.159 Base-Backbone interact. energy: -0.462 local terms energy: -48.317636 where: bonds (distance) C4'-P energy: -8.295 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: 5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -81.668512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.668512 (E_RNA) where: Base-Base interactions energy: -34.451 where: short stacking energy: -34.451 Base-Backbone interact. energy: -0.227 local terms energy: -46.989655 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -5.358 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -235.055808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.055808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.055808 (E_RNA) where: Base-Base interactions energy: -153.349 where: short stacking energy: -71.127 Base-Backbone interact. energy: -0.002 local terms energy: -81.704955 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 0.950000 Total energy: -239.936173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.936173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.936173 (E_RNA) where: Base-Base interactions energy: -147.365 where: short stacking energy: -72.609 Base-Backbone interact. energy: -1.614 local terms energy: -90.956558 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 1.000000 Total energy: -208.724476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.724476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.724476 (E_RNA) where: Base-Base interactions energy: -132.905 where: short stacking energy: -64.826 Base-Backbone interact. energy: -0.017 local terms energy: -75.802346 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -222.576490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.576490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.576490 (E_RNA) where: Base-Base interactions energy: -141.377 where: short stacking energy: -61.477 Base-Backbone interact. energy: -0.005 local terms energy: -81.194908 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -20.840 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: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -142.555845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.555845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.555845 (E_RNA) where: Base-Base interactions energy: -85.606 where: short stacking energy: -47.546 Base-Backbone interact. energy: -0.038 local terms energy: -56.911752 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -9.822 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -102.793735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.793735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.793735 (E_RNA) where: Base-Base interactions energy: -37.369 where: short stacking energy: -29.721 Base-Backbone interact. energy: -0.050 local terms energy: -65.374849 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -90.324163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.324163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.324163 (E_RNA) where: Base-Base interactions energy: -40.021 where: short stacking energy: -36.647 Base-Backbone interact. energy: -0.614 local terms energy: -49.689532 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -5.936 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -105.058385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.058385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.058385 (E_RNA) where: Base-Base interactions energy: -55.945 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.175 local terms energy: -48.937949 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -0.714 tors. eta vs tors. theta energy: -2.724 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: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -80.990102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.990102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.990102 (E_RNA) where: Base-Base interactions energy: -37.711 where: short stacking energy: -37.464 Base-Backbone interact. energy: -0.707 local terms energy: -42.572416 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -8.897 flat angles C4'-P-C4' energy: -8.483 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -89.732707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.732707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.732707 (E_RNA) where: Base-Base interactions energy: -35.653 where: short stacking energy: -30.226 Base-Backbone interact. energy: -0.035 local terms energy: -54.044552 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -10.698 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -244.396338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.396338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.396338 (E_RNA) where: Base-Base interactions energy: -158.164 where: short stacking energy: -74.731 Base-Backbone interact. energy: -0.014 local terms energy: -86.218082 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -225.393965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.393965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.393965 (E_RNA) where: Base-Base interactions energy: -149.207 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.003 local terms energy: -76.184031 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -20.000 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: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -224.373649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.373649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.373649 (E_RNA) where: Base-Base interactions energy: -140.733 where: short stacking energy: -71.208 Base-Backbone interact. energy: -0.087 local terms energy: -83.553436 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 1.050000 Total energy: -201.346161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.346161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.346161 (E_RNA) where: Base-Base interactions energy: -138.296 where: short stacking energy: -60.225 Base-Backbone interact. energy: -0.003 local terms energy: -63.047224 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 1.100000 Total energy: -161.972579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.972579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.972579 (E_RNA) where: Base-Base interactions energy: -93.310 where: short stacking energy: -35.552 Base-Backbone interact. energy: -0.289 local terms energy: -68.373561 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -9.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -105.281683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.281683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.281683 (E_RNA) where: Base-Base interactions energy: -44.106 where: short stacking energy: -36.534 Base-Backbone interact. energy: -0.172 local terms energy: -61.003457 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -96.459824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.459824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.459824 (E_RNA) where: Base-Base interactions energy: -45.386 where: short stacking energy: -20.716 Base-Backbone interact. energy: -0.698 local terms energy: -50.375579 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: 2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -94.434034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.434034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.434034 (E_RNA) where: Base-Base interactions energy: -36.250 where: short stacking energy: -20.822 Base-Backbone interact. energy: -0.001 local terms energy: -58.183178 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -93.363155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.363155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.363155 (E_RNA) where: Base-Base interactions energy: -40.577 where: short stacking energy: -36.827 Base-Backbone interact. energy: -0.175 local terms energy: -52.610760 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -91.574184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.574184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.574184 (E_RNA) where: Base-Base interactions energy: -47.315 where: short stacking energy: -23.574 Base-Backbone interact. energy: -1.270 local terms energy: -42.989593 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -10.925 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -240.624196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.624196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.624196 (E_RNA) where: Base-Base interactions energy: -157.955 where: short stacking energy: -76.322 Base-Backbone interact. energy: -0.001 local terms energy: -82.667781 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 0.950000 Total energy: -216.520161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.520161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.520161 (E_RNA) where: Base-Base interactions energy: -132.628 where: short stacking energy: -57.941 Base-Backbone interact. energy: -1.116 local terms energy: -82.776740 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 1.000000 Total energy: -217.553476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.553476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.553476 (E_RNA) where: Base-Base interactions energy: -138.037 where: short stacking energy: -68.852 Base-Backbone interact. energy: 0.745 local terms energy: -80.261685 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 1.050000 Total energy: -208.602504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.602504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.602504 (E_RNA) where: Base-Base interactions energy: -130.728 where: short stacking energy: -65.848 Base-Backbone interact. energy: -0.027 local terms energy: -77.847173 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -16.277 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -155.473599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.473599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.473599 (E_RNA) where: Base-Base interactions energy: -92.304 where: short stacking energy: -38.413 Base-Backbone interact. energy: -0.069 local terms energy: -63.100107 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -98.316136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.316136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.316136 (E_RNA) where: Base-Base interactions energy: -37.233 where: short stacking energy: -37.233 Base-Backbone interact. energy: -0.100 local terms energy: -60.982740 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -99.534562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.534562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.534562 (E_RNA) where: Base-Base interactions energy: -36.495 where: short stacking energy: -36.495 Base-Backbone interact. energy: -0.190 local terms energy: -62.849058 where: bonds (distance) C4'-P energy: -9.422 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -94.815458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.815458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.815458 (E_RNA) where: Base-Base interactions energy: -34.478 where: short stacking energy: -33.995 Base-Backbone interact. energy: -0.065 local terms energy: -60.273286 where: bonds (distance) C4'-P energy: -9.728 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -10.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -92.576527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.576527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.576527 (E_RNA) where: Base-Base interactions energy: -43.834 where: short stacking energy: -38.420 Base-Backbone interact. energy: 0.332 local terms energy: -49.074551 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -88.548855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.548855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.548855 (E_RNA) where: Base-Base interactions energy: -30.651 where: short stacking energy: -28.144 Base-Backbone interact. energy: -0.058 local terms energy: -57.840094 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -233.563086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.563086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.563086 (E_RNA) where: Base-Base interactions energy: -152.595 where: short stacking energy: -64.858 Base-Backbone interact. energy: -0.894 local terms energy: -80.074145 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -19.912 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -213.977885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.977885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.977885 (E_RNA) where: Base-Base interactions energy: -137.069 where: short stacking energy: -59.447 Base-Backbone interact. energy: -0.586 local terms energy: -76.322770 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -213.763523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.763523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.763523 (E_RNA) where: Base-Base interactions energy: -135.952 where: short stacking energy: -58.245 Base-Backbone interact. energy: -0.021 local terms energy: -77.790323 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -17.081 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -210.636656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.636656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.636656 (E_RNA) where: Base-Base interactions energy: -129.854 where: short stacking energy: -65.532 Base-Backbone interact. energy: -0.008 local terms energy: -80.774125 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.100000 Total energy: -171.661771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.661771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.661771 (E_RNA) where: Base-Base interactions energy: -101.184 where: short stacking energy: -44.952 Base-Backbone interact. energy: 1.146 local terms energy: -71.623655 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -101.885215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.885215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.885215 (E_RNA) where: Base-Base interactions energy: -36.750 where: short stacking energy: -28.408 Base-Backbone interact. energy: -0.128 local terms energy: -65.007108 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -87.366912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.366912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.366912 (E_RNA) where: Base-Base interactions energy: -38.925 where: short stacking energy: -24.341 Base-Backbone interact. energy: 0.188 local terms energy: -48.629603 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -2.667 tors. eta vs tors. theta energy: -0.555 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -91.930783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.930783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.930783 (E_RNA) where: Base-Base interactions energy: -30.139 where: short stacking energy: -30.139 Base-Backbone interact. energy: -0.778 local terms energy: -61.014430 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -3.306 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -86.602217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.602217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.602217 (E_RNA) where: Base-Base interactions energy: -32.513 where: short stacking energy: -28.060 Base-Backbone interact. energy: -0.207 local terms energy: -53.883102 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -4.100 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -79.312983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.312983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.312983 (E_RNA) where: Base-Base interactions energy: -29.080 where: short stacking energy: -29.080 Base-Backbone interact. energy: 0.929 local terms energy: -51.161591 where: bonds (distance) C4'-P energy: -8.072 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -238.311178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.311178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.311178 (E_RNA) where: Base-Base interactions energy: -153.141 where: short stacking energy: -70.864 Base-Backbone interact. energy: -0.877 local terms energy: -84.292902 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -220.080492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.080492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.080492 (E_RNA) where: Base-Base interactions energy: -146.597 where: short stacking energy: -60.388 Base-Backbone interact. energy: -0.004 local terms energy: -73.480148 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 1.000000 Total energy: -221.632900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.632900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.632900 (E_RNA) where: Base-Base interactions energy: -141.705 where: short stacking energy: -66.947 Base-Backbone interact. energy: -0.002 local terms energy: -79.925459 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -21.546 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: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -203.862672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.862672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.862672 (E_RNA) where: Base-Base interactions energy: -129.792 where: short stacking energy: -60.822 Base-Backbone interact. energy: -0.623 local terms energy: -73.447735 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 1.100000 Total energy: -154.463039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.463039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.463039 (E_RNA) where: Base-Base interactions energy: -95.548 where: short stacking energy: -49.381 Base-Backbone interact. energy: -0.164 local terms energy: -58.750801 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 1.150000 Total energy: -142.264943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.264943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.264943 (E_RNA) where: Base-Base interactions energy: -77.104 where: short stacking energy: -53.419 Base-Backbone interact. energy: -0.127 local terms energy: -65.034296 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -102.118831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.118831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118831 (E_RNA) where: Base-Base interactions energy: -53.307 where: short stacking energy: -27.292 Base-Backbone interact. energy: -0.473 local terms energy: -48.339051 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: 2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -82.624904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.624904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.624904 (E_RNA) where: Base-Base interactions energy: -34.986 where: short stacking energy: -13.906 Base-Backbone interact. energy: -0.357 local terms energy: -47.282032 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: 4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -80.745816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.745816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.745816 (E_RNA) where: Base-Base interactions energy: -34.550 where: short stacking energy: -30.302 Base-Backbone interact. energy: -0.300 local terms energy: -45.895785 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: 0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -83.753928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.753928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.753928 (E_RNA) where: Base-Base interactions energy: -34.225 where: short stacking energy: -20.503 Base-Backbone interact. energy: -0.296 local terms energy: -49.232955 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -241.728433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.728433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.728433 (E_RNA) where: Base-Base interactions energy: -166.889 where: short stacking energy: -69.669 Base-Backbone interact. energy: -0.105 local terms energy: -74.734621 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -20.782 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -231.341686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.341686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.341686 (E_RNA) where: Base-Base interactions energy: -147.362 where: short stacking energy: -73.589 Base-Backbone interact. energy: -0.000 local terms energy: -83.979236 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -217.140683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.140683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.140683 (E_RNA) where: Base-Base interactions energy: -136.271 where: short stacking energy: -60.245 Base-Backbone interact. energy: -0.835 local terms energy: -80.034234 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -185.457814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.457814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.457814 (E_RNA) where: Base-Base interactions energy: -115.085 where: short stacking energy: -54.629 Base-Backbone interact. energy: -0.009 local terms energy: -70.364278 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (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: 195 Temperature: 1.100000 Total energy: -165.186261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.186261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.186261 (E_RNA) where: Base-Base interactions energy: -106.236 where: short stacking energy: -40.238 Base-Backbone interact. energy: -0.396 local terms energy: -58.554588 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -3.588 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -114.377118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.377118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.377118 (E_RNA) where: Base-Base interactions energy: -66.900 where: short stacking energy: -27.428 Base-Backbone interact. energy: -0.578 local terms energy: -46.898602 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -4.255 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -103.395834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.395834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.395834 (E_RNA) where: Base-Base interactions energy: -49.975 where: short stacking energy: -43.085 Base-Backbone interact. energy: -0.112 local terms energy: -53.308668 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -103.399802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.399802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.399802 (E_RNA) where: Base-Base interactions energy: -56.804 where: short stacking energy: -37.740 Base-Backbone interact. energy: -0.363 local terms energy: -46.232941 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -9.068 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -79.388834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.388834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.388834 (E_RNA) where: Base-Base interactions energy: -32.169 where: short stacking energy: -18.760 Base-Backbone interact. energy: -0.379 local terms energy: -46.840669 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -81.367952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.367952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.367952 (E_RNA) where: Base-Base interactions energy: -39.508 where: short stacking energy: -20.890 Base-Backbone interact. energy: -0.157 local terms energy: -41.703169 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: 3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -241.776900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.776900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.776900 (E_RNA) where: Base-Base interactions energy: -158.386 where: short stacking energy: -66.559 Base-Backbone interact. energy: -0.899 local terms energy: -82.491642 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -235.013461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.013461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.013461 (E_RNA) where: Base-Base interactions energy: -153.521 where: short stacking energy: -68.728 Base-Backbone interact. energy: -0.104 local terms energy: -81.387517 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -203.927025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.927025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.927025 (E_RNA) where: Base-Base interactions energy: -130.560 where: short stacking energy: -63.878 Base-Backbone interact. energy: -0.007 local terms energy: -73.359865 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.000 (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: 196 Temperature: 1.050000 Total energy: -208.343090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.343090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.343090 (E_RNA) where: Base-Base interactions energy: -130.321 where: short stacking energy: -53.966 Base-Backbone interact. energy: -0.166 local terms energy: -77.856140 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (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: 196 Temperature: 1.100000 Total energy: -155.965479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.965479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.965479 (E_RNA) where: Base-Base interactions energy: -84.623 where: short stacking energy: -44.094 Base-Backbone interact. energy: -0.166 local terms energy: -71.176383 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -118.198148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.198148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.198148 (E_RNA) where: Base-Base interactions energy: -60.868 where: short stacking energy: -20.404 Base-Backbone interact. energy: -0.119 local terms energy: -57.211468 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -109.279495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.279495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.279495 (E_RNA) where: Base-Base interactions energy: -50.424 where: short stacking energy: -32.695 Base-Backbone interact. energy: 0.304 local terms energy: -59.159498 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -96.016643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.016643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.016643 (E_RNA) where: Base-Base interactions energy: -42.126 where: short stacking energy: -32.065 Base-Backbone interact. energy: -0.212 local terms energy: -53.678570 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -4.393 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: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -78.576321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.576321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.576321 (E_RNA) where: Base-Base interactions energy: -28.593 where: short stacking energy: -18.344 Base-Backbone interact. energy: -0.051 local terms energy: -49.932087 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -91.646936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.646936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.646936 (E_RNA) where: Base-Base interactions energy: -46.322 where: short stacking energy: -30.362 Base-Backbone interact. energy: -0.278 local terms energy: -45.047335 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -5.504 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -229.687932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.687932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.687932 (E_RNA) where: Base-Base interactions energy: -152.596 where: short stacking energy: -55.982 Base-Backbone interact. energy: -0.056 local terms energy: -77.035456 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -0.539 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -206.773842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.773842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.773842 (E_RNA) where: Base-Base interactions energy: -121.776 where: short stacking energy: -56.821 Base-Backbone interact. energy: -0.037 local terms energy: -84.960536 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.000000 Total energy: -218.164813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.164813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.164813 (E_RNA) where: Base-Base interactions energy: -134.692 where: short stacking energy: -66.369 Base-Backbone interact. energy: -0.176 local terms energy: -83.296973 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -218.151973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.151973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.151973 (E_RNA) where: Base-Base interactions energy: -146.080 where: short stacking energy: -66.954 Base-Backbone interact. energy: -0.607 local terms energy: -71.464826 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.100000 Total energy: -158.213521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.213521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.213521 (E_RNA) where: Base-Base interactions energy: -100.893 where: short stacking energy: -44.236 Base-Backbone interact. energy: -0.307 local terms energy: -57.013833 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.150000 Total energy: -106.675019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.675019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.675019 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -24.914 Base-Backbone interact. energy: -0.208 local terms energy: -53.356589 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -0.871 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: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -106.990184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.990184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.990184 (E_RNA) where: Base-Base interactions energy: -41.201 where: short stacking energy: -40.506 Base-Backbone interact. energy: -0.049 local terms energy: -65.740017 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -11.099 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -86.901894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.901894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.901894 (E_RNA) where: Base-Base interactions energy: -37.386 where: short stacking energy: -30.421 Base-Backbone interact. energy: -0.306 local terms energy: -49.210012 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -83.214259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.214259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.214259 (E_RNA) where: Base-Base interactions energy: -36.339 where: short stacking energy: -15.176 Base-Backbone interact. energy: -0.190 local terms energy: -46.684900 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -8.715 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -94.955055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.955055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.955055 (E_RNA) where: Base-Base interactions energy: -49.053 where: short stacking energy: -23.029 Base-Backbone interact. energy: -1.291 local terms energy: -44.611280 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 0.900000 Total energy: -202.048702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.048702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.048702 (E_RNA) where: Base-Base interactions energy: -124.709 where: short stacking energy: -62.276 Base-Backbone interact. energy: 0.266 local terms energy: -77.605268 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -241.245430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.245430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.245430 (E_RNA) where: Base-Base interactions energy: -156.451 where: short stacking energy: -76.114 Base-Backbone interact. energy: -0.000 local terms energy: -84.794006 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 1.000000 Total energy: -220.628285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.628285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.628285 (E_RNA) where: Base-Base interactions energy: -139.449 where: short stacking energy: -64.201 Base-Backbone interact. energy: -0.048 local terms energy: -81.131093 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -204.431926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.431926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.431926 (E_RNA) where: Base-Base interactions energy: -131.514 where: short stacking energy: -51.306 Base-Backbone interact. energy: -0.196 local terms energy: -72.721906 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -168.997761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.997761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.997761 (E_RNA) where: Base-Base interactions energy: -100.559 where: short stacking energy: -41.873 Base-Backbone interact. energy: -0.245 local terms energy: -68.193821 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -120.693231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.693231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.693231 (E_RNA) where: Base-Base interactions energy: -61.947 where: short stacking energy: -23.842 Base-Backbone interact. energy: -0.805 local terms energy: -57.941674 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -8.415 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -7.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -121.670209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.670209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.670209 (E_RNA) where: Base-Base interactions energy: -60.686 where: short stacking energy: -38.904 Base-Backbone interact. energy: -0.093 local terms energy: -60.891492 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -88.668344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.668344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.668344 (E_RNA) where: Base-Base interactions energy: -29.987 where: short stacking energy: -24.950 Base-Backbone interact. energy: -0.121 local terms energy: -58.560169 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -7.087 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -89.561189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.561189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.561189 (E_RNA) where: Base-Base interactions energy: -37.323 where: short stacking energy: -28.684 Base-Backbone interact. energy: -0.931 local terms energy: -51.307334 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -74.924056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.924056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.924056 (E_RNA) where: Base-Base interactions energy: -24.597 where: short stacking energy: -24.597 Base-Backbone interact. energy: -0.247 local terms energy: -50.080629 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 0.900000 Total energy: -226.230947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.230947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.230947 (E_RNA) where: Base-Base interactions energy: -141.539 where: short stacking energy: -70.592 Base-Backbone interact. energy: -0.004 local terms energy: -84.687776 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -235.468383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.468383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.468383 (E_RNA) where: Base-Base interactions energy: -155.136 where: short stacking energy: -66.921 Base-Backbone interact. energy: -0.084 local terms energy: -80.248820 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.000000 Total energy: -230.747323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.747323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.747323 (E_RNA) where: Base-Base interactions energy: -154.965 where: short stacking energy: -73.817 Base-Backbone interact. energy: -0.873 local terms energy: -74.908952 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.050000 Total energy: -224.942438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.942438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.942438 (E_RNA) where: Base-Base interactions energy: -141.143 where: short stacking energy: -70.491 Base-Backbone interact. energy: 0.025 local terms energy: -83.824351 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -186.784542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.784542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.784542 (E_RNA) where: Base-Base interactions energy: -117.424 where: short stacking energy: -51.193 Base-Backbone interact. energy: -0.000 local terms energy: -69.360002 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.150000 Total energy: -106.437444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.437444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.437444 (E_RNA) where: Base-Base interactions energy: -56.648 where: short stacking energy: -32.288 Base-Backbone interact. energy: -0.254 local terms energy: -49.534668 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -8.935 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 1.200000 Total energy: -97.208289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.208289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.208289 (E_RNA) where: Base-Base interactions energy: -48.774 where: short stacking energy: -39.099 Base-Backbone interact. energy: -0.148 local terms energy: -48.286554 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -3.354 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -105.243035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.243035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.243035 (E_RNA) where: Base-Base interactions energy: -54.681 where: short stacking energy: -27.523 Base-Backbone interact. energy: -0.709 local terms energy: -49.852119 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -1.939 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: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -91.448733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.448733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.448733 (E_RNA) where: Base-Base interactions energy: -36.725 where: short stacking energy: -26.755 Base-Backbone interact. energy: -0.110 local terms energy: -54.614179 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -77.930598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.930598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.930598 (E_RNA) where: Base-Base interactions energy: -22.898 where: short stacking energy: -22.448 Base-Backbone interact. energy: -0.308 local terms energy: -54.724558 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 0.900000 Total energy: -233.514056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.514056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.514056 (E_RNA) where: Base-Base interactions energy: -146.351 where: short stacking energy: -72.024 Base-Backbone interact. energy: -0.393 local terms energy: -86.770863 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -235.049491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.049491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.049491 (E_RNA) where: Base-Base interactions energy: -152.010 where: short stacking energy: -69.630 Base-Backbone interact. energy: -0.067 local terms energy: -82.973042 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -243.109386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.109386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.109386 (E_RNA) where: Base-Base interactions energy: -155.347 where: short stacking energy: -77.198 Base-Backbone interact. energy: -0.036 local terms energy: -87.726216 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 1.050000 Total energy: -218.140662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.140662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.140662 (E_RNA) where: Base-Base interactions energy: -138.647 where: short stacking energy: -68.001 Base-Backbone interact. energy: -0.737 local terms energy: -78.756489 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 1.100000 Total energy: -174.206517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.206517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.206517 (E_RNA) where: Base-Base interactions energy: -107.831 where: short stacking energy: -49.854 Base-Backbone interact. energy: -0.081 local terms energy: -66.294811 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -2.856 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (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: 200 Temperature: 1.150000 Total energy: -105.694309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.694309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.694309 (E_RNA) where: Base-Base interactions energy: -45.881 where: short stacking energy: -29.508 Base-Backbone interact. energy: -0.738 local terms energy: -59.075441 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -8.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -101.435236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.435236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.435236 (E_RNA) where: Base-Base interactions energy: -57.729 where: short stacking energy: -20.455 Base-Backbone interact. energy: -1.007 local terms energy: -42.699073 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -2.602 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -108.615847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.615847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.615847 (E_RNA) where: Base-Base interactions energy: -45.002 where: short stacking energy: -31.948 Base-Backbone interact. energy: -0.135 local terms energy: -63.479024 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -93.551265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.551265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.551265 (E_RNA) where: Base-Base interactions energy: -40.923 where: short stacking energy: -27.645 Base-Backbone interact. energy: -0.231 local terms energy: -52.397902 where: bonds (distance) C4'-P energy: -8.945 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -5.622 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: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -74.213602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.213602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.213602 (E_RNA) where: Base-Base interactions energy: -27.214 where: short stacking energy: -23.347 Base-Backbone interact. energy: -0.209 local terms energy: -46.791452 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -2.018 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 0.900000 Total energy: -217.301924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.301924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.301924 (E_RNA) where: Base-Base interactions energy: -138.138 where: short stacking energy: -61.980 Base-Backbone interact. energy: 0.092 local terms energy: -79.255691 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 0.950000 Total energy: -236.952122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.952122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.952122 (E_RNA) where: Base-Base interactions energy: -151.978 where: short stacking energy: -67.942 Base-Backbone interact. energy: -0.073 local terms energy: -84.900830 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -232.127673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.127673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.127673 (E_RNA) where: Base-Base interactions energy: -145.411 where: short stacking energy: -62.766 Base-Backbone interact. energy: -0.157 local terms energy: -86.558984 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 1.050000 Total energy: -198.765491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.765491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.765491 (E_RNA) where: Base-Base interactions energy: -129.113 where: short stacking energy: -58.301 Base-Backbone interact. energy: -0.021 local terms energy: -69.631288 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -206.541201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.541201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.541201 (E_RNA) where: Base-Base interactions energy: -132.085 where: short stacking energy: -53.830 Base-Backbone interact. energy: 0.289 local terms energy: -74.744679 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -9.934 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 1.150000 Total energy: -96.998640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.998640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.998640 (E_RNA) where: Base-Base interactions energy: -37.675 where: short stacking energy: -35.445 Base-Backbone interact. energy: -0.516 local terms energy: -58.807477 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -92.922114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.922114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.922114 (E_RNA) where: Base-Base interactions energy: -30.852 where: short stacking energy: -30.852 Base-Backbone interact. energy: -0.040 local terms energy: -62.030681 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -102.851609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.851609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.851609 (E_RNA) where: Base-Base interactions energy: -44.873 where: short stacking energy: -32.816 Base-Backbone interact. energy: -0.206 local terms energy: -57.772124 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -81.538143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.538143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.538143 (E_RNA) where: Base-Base interactions energy: -26.870 where: short stacking energy: -21.632 Base-Backbone interact. energy: -0.519 local terms energy: -54.148871 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: 3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -78.067463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.067463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.067463 (E_RNA) where: Base-Base interactions energy: -32.070 where: short stacking energy: -23.873 Base-Backbone interact. energy: -0.128 local terms energy: -45.869617 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: 1.326 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -238.948959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.948959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.948959 (E_RNA) where: Base-Base interactions energy: -150.988 where: short stacking energy: -68.718 Base-Backbone interact. energy: -0.015 local terms energy: -87.945833 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (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: 202 Temperature: 0.950000 Total energy: -222.100920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.100920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.100920 (E_RNA) where: Base-Base interactions energy: -146.293 where: short stacking energy: -70.344 Base-Backbone interact. energy: -0.554 local terms energy: -75.254191 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -222.038326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.038326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.038326 (E_RNA) where: Base-Base interactions energy: -145.996 where: short stacking energy: -65.120 Base-Backbone interact. energy: 0.502 local terms energy: -76.544570 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (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: 202 Temperature: 1.050000 Total energy: -197.930077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.930077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.930077 (E_RNA) where: Base-Base interactions energy: -134.124 where: short stacking energy: -53.021 Base-Backbone interact. energy: -0.149 local terms energy: -63.657143 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -196.349979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.349979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.349979 (E_RNA) where: Base-Base interactions energy: -128.970 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.105 local terms energy: -67.275133 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -104.195944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.195944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.195944 (E_RNA) where: Base-Base interactions energy: -46.745 where: short stacking energy: -36.012 Base-Backbone interact. energy: -0.881 local terms energy: -56.569740 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -109.416703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.416703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.416703 (E_RNA) where: Base-Base interactions energy: -50.107 where: short stacking energy: -29.576 Base-Backbone interact. energy: 1.476 local terms energy: -60.785140 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -98.847192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.847192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.847192 (E_RNA) where: Base-Base interactions energy: -35.451 where: short stacking energy: -29.512 Base-Backbone interact. energy: -0.067 local terms energy: -63.328867 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -88.437466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.437466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.437466 (E_RNA) where: Base-Base interactions energy: -36.886 where: short stacking energy: -25.008 Base-Backbone interact. energy: 0.421 local terms energy: -51.971945 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -81.938744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.938744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.938744 (E_RNA) where: Base-Base interactions energy: -34.246 where: short stacking energy: -33.590 Base-Backbone interact. energy: -0.066 local terms energy: -47.627133 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -3.769 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -233.291924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.291924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.291924 (E_RNA) where: Base-Base interactions energy: -153.864 where: short stacking energy: -66.673 Base-Backbone interact. energy: -0.005 local terms energy: -79.423469 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 0.950000 Total energy: -237.954076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.954076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.954076 (E_RNA) where: Base-Base interactions energy: -147.437 where: short stacking energy: -70.850 Base-Backbone interact. energy: -0.624 local terms energy: -89.893524 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -223.994772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.994772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.994772 (E_RNA) where: Base-Base interactions energy: -145.992 where: short stacking energy: -58.376 Base-Backbone interact. energy: 0.147 local terms energy: -78.149327 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -196.052396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.052396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.052396 (E_RNA) where: Base-Base interactions energy: -127.300 where: short stacking energy: -72.273 Base-Backbone interact. energy: -0.109 local terms energy: -68.643407 where: bonds (distance) C4'-P energy: -10.429 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 1.100000 Total energy: -207.199987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.199987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.199987 (E_RNA) where: Base-Base interactions energy: -127.610 where: short stacking energy: -64.565 Base-Backbone interact. energy: -0.041 local terms energy: -79.548825 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -96.652962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.652962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.652962 (E_RNA) where: Base-Base interactions energy: -41.422 where: short stacking energy: -39.344 Base-Backbone interact. energy: -0.065 local terms energy: -55.166338 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -5.473 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -86.152270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.152270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.152270 (E_RNA) where: Base-Base interactions energy: -27.685 where: short stacking energy: -27.685 Base-Backbone interact. energy: -0.097 local terms energy: -58.371004 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -99.840947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.840947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.840947 (E_RNA) where: Base-Base interactions energy: -53.536 where: short stacking energy: -36.851 Base-Backbone interact. energy: -0.337 local terms energy: -45.968543 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: 0.982 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -82.853872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.853872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.853872 (E_RNA) where: Base-Base interactions energy: -21.081 where: short stacking energy: -20.032 Base-Backbone interact. energy: -0.105 local terms energy: -61.667220 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -0.087 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -87.907769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.907769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.907769 (E_RNA) where: Base-Base interactions energy: -29.934 where: short stacking energy: -28.882 Base-Backbone interact. energy: 0.584 local terms energy: -58.557169 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -7.054 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -243.815920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.815920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.815920 (E_RNA) where: Base-Base interactions energy: -150.767 where: short stacking energy: -64.890 Base-Backbone interact. energy: -0.907 local terms energy: -92.141631 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -25.218 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: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -240.007859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.007859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.007859 (E_RNA) where: Base-Base interactions energy: -155.727 where: short stacking energy: -74.975 Base-Backbone interact. energy: -0.042 local terms energy: -84.239012 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -229.213322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.213322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.213322 (E_RNA) where: Base-Base interactions energy: -150.518 where: short stacking energy: -70.896 Base-Backbone interact. energy: -0.389 local terms energy: -78.306779 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (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: 204 Temperature: 1.050000 Total energy: -194.213891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.213891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.213891 (E_RNA) where: Base-Base interactions energy: -125.920 where: short stacking energy: -56.669 Base-Backbone interact. energy: -0.070 local terms energy: -68.224208 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -213.183696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.183696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.183696 (E_RNA) where: Base-Base interactions energy: -144.936 where: short stacking energy: -58.837 Base-Backbone interact. energy: -0.625 local terms energy: -67.622838 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -104.255222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.255222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.255222 (E_RNA) where: Base-Base interactions energy: -43.964 where: short stacking energy: -25.609 Base-Backbone interact. energy: -0.442 local terms energy: -59.849605 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -98.613658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.613658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.613658 (E_RNA) where: Base-Base interactions energy: -48.724 where: short stacking energy: -40.444 Base-Backbone interact. energy: -0.333 local terms energy: -49.557385 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -0.332 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -92.598049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.598049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.598049 (E_RNA) where: Base-Base interactions energy: -36.358 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.088 local terms energy: -56.152028 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -84.210780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.210780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.210780 (E_RNA) where: Base-Base interactions energy: -35.978 where: short stacking energy: -28.963 Base-Backbone interact. energy: -0.279 local terms energy: -47.953723 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: 0.907 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: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -80.983785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.983785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.983785 (E_RNA) where: Base-Base interactions energy: -27.352 where: short stacking energy: -26.719 Base-Backbone interact. energy: -0.038 local terms energy: -53.594062 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -1.226 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: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -245.143369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.143369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.143369 (E_RNA) where: Base-Base interactions energy: -156.056 where: short stacking energy: -70.516 Base-Backbone interact. energy: -0.002 local terms energy: -89.085634 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -239.092160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.092160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.092160 (E_RNA) where: Base-Base interactions energy: -162.483 where: short stacking energy: -71.139 Base-Backbone interact. energy: -0.004 local terms energy: -76.605664 where: bonds (distance) C4'-P energy: -9.781 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.000 (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: 205 Temperature: 1.000000 Total energy: -233.856445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.856445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.856445 (E_RNA) where: Base-Base interactions energy: -148.188 where: short stacking energy: -66.395 Base-Backbone interact. energy: -0.642 local terms energy: -85.026463 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.000 (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: 205 Temperature: 1.050000 Total energy: -202.313622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.313622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.313622 (E_RNA) where: Base-Base interactions energy: -134.988 where: short stacking energy: -57.053 Base-Backbone interact. energy: -0.235 local terms energy: -67.090085 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -12.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -186.972542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.972542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.972542 (E_RNA) where: Base-Base interactions energy: -112.255 where: short stacking energy: -58.707 Base-Backbone interact. energy: -0.867 local terms energy: -73.850251 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -10.629 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.000 (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: 205 Temperature: 1.150000 Total energy: -97.558528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.558528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.558528 (E_RNA) where: Base-Base interactions energy: -35.238 where: short stacking energy: -26.143 Base-Backbone interact. energy: -0.272 local terms energy: -62.048967 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -4.746 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: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -101.404385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.404385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.404385 (E_RNA) where: Base-Base interactions energy: -40.100 where: short stacking energy: -34.465 Base-Backbone interact. energy: -0.112 local terms energy: -61.192026 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -88.678093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.678093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.678093 (E_RNA) where: Base-Base interactions energy: -38.355 where: short stacking energy: -37.274 Base-Backbone interact. energy: 0.585 local terms energy: -50.908053 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -86.060617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.060617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.060617 (E_RNA) where: Base-Base interactions energy: -27.726 where: short stacking energy: -27.702 Base-Backbone interact. energy: -0.798 local terms energy: -57.536459 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -8.650 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -90.232291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.232291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.232291 (E_RNA) where: Base-Base interactions energy: -32.314 where: short stacking energy: -32.314 Base-Backbone interact. energy: -0.008 local terms energy: -57.910745 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -4.858 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: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -232.371566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.371566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.371566 (E_RNA) where: Base-Base interactions energy: -149.876 where: short stacking energy: -70.376 Base-Backbone interact. energy: -0.016 local terms energy: -82.480073 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 0.950000 Total energy: -230.164656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.164656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.164656 (E_RNA) where: Base-Base interactions energy: -143.733 where: short stacking energy: -73.765 Base-Backbone interact. energy: -0.727 local terms energy: -85.704653 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -212.729305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.729305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.729305 (E_RNA) where: Base-Base interactions energy: -129.901 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.009 local terms energy: -82.819209 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 1.050000 Total energy: -215.309361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.309361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.309361 (E_RNA) where: Base-Base interactions energy: -145.420 where: short stacking energy: -62.658 Base-Backbone interact. energy: -0.001 local terms energy: -69.887940 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 1.100000 Total energy: -194.750686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.750686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.750686 (E_RNA) where: Base-Base interactions energy: -118.741 where: short stacking energy: -58.760 Base-Backbone interact. energy: -0.010 local terms energy: -75.999570 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -21.466 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -119.790189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.790189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.790189 (E_RNA) where: Base-Base interactions energy: -61.457 where: short stacking energy: -30.198 Base-Backbone interact. energy: -0.119 local terms energy: -58.213824 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (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: 206 Temperature: 1.200000 Total energy: -101.381516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.381516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.381516 (E_RNA) where: Base-Base interactions energy: -39.037 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.110 local terms energy: -62.235303 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -90.551487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.551487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.551487 (E_RNA) where: Base-Base interactions energy: -35.185 where: short stacking energy: -31.431 Base-Backbone interact. energy: -0.028 local terms energy: -55.338440 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -7.869 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -95.115268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.115268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.115268 (E_RNA) where: Base-Base interactions energy: -47.895 where: short stacking energy: -20.928 Base-Backbone interact. energy: -0.468 local terms energy: -46.751851 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -7.105 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: 3.665 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -72.459173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.459173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.459173 (E_RNA) where: Base-Base interactions energy: -27.639 where: short stacking energy: -27.639 Base-Backbone interact. energy: -0.019 local terms energy: -44.801358 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -240.011472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.011472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.011472 (E_RNA) where: Base-Base interactions energy: -157.641 where: short stacking energy: -65.709 Base-Backbone interact. energy: -0.005 local terms energy: -82.365467 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (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: 207 Temperature: 0.950000 Total energy: -228.653531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.653531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.653531 (E_RNA) where: Base-Base interactions energy: -149.115 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.002 local terms energy: -79.535880 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -23.092 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -237.678788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.678788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.678788 (E_RNA) where: Base-Base interactions energy: -150.474 where: short stacking energy: -76.768 Base-Backbone interact. energy: 0.566 local terms energy: -87.771499 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (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: 207 Temperature: 1.050000 Total energy: -229.302816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.302816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.302816 (E_RNA) where: Base-Base interactions energy: -150.534 where: short stacking energy: -66.570 Base-Backbone interact. energy: -0.358 local terms energy: -78.411183 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -215.517641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.517641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.517641 (E_RNA) where: Base-Base interactions energy: -148.488 where: short stacking energy: -65.570 Base-Backbone interact. energy: -0.141 local terms energy: -66.888096 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -22.925 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: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -106.200171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.200171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.200171 (E_RNA) where: Base-Base interactions energy: -41.487 where: short stacking energy: -28.419 Base-Backbone interact. energy: -0.656 local terms energy: -64.057051 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -106.669468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.669468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.669468 (E_RNA) where: Base-Base interactions energy: -40.816 where: short stacking energy: -32.920 Base-Backbone interact. energy: -0.069 local terms energy: -65.785385 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -108.180802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.180802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.180802 (E_RNA) where: Base-Base interactions energy: -59.128 where: short stacking energy: -20.950 Base-Backbone interact. energy: -0.247 local terms energy: -48.806450 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -92.925029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.925029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.925029 (E_RNA) where: Base-Base interactions energy: -37.643 where: short stacking energy: -26.859 Base-Backbone interact. energy: -0.394 local terms energy: -54.888589 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: 1.747 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -83.819911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.819911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.819911 (E_RNA) where: Base-Base interactions energy: -33.429 where: short stacking energy: -24.803 Base-Backbone interact. energy: -0.361 local terms energy: -50.029564 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: 0.982 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -243.670216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.670216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.670216 (E_RNA) where: Base-Base interactions energy: -158.146 where: short stacking energy: -64.347 Base-Backbone interact. energy: -0.158 local terms energy: -85.366589 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 0.950000 Total energy: -228.955084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.955084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.955084 (E_RNA) where: Base-Base interactions energy: -150.931 where: short stacking energy: -67.827 Base-Backbone interact. energy: -0.034 local terms energy: -77.990068 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -226.048674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.048674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.048674 (E_RNA) where: Base-Base interactions energy: -154.670 where: short stacking energy: -68.995 Base-Backbone interact. energy: -0.008 local terms energy: -71.370468 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -214.175961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.175961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.175961 (E_RNA) where: Base-Base interactions energy: -134.672 where: short stacking energy: -66.820 Base-Backbone interact. energy: -1.647 local terms energy: -77.856207 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 1.100000 Total energy: -216.899091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.899091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.899091 (E_RNA) where: Base-Base interactions energy: -134.304 where: short stacking energy: -62.516 Base-Backbone interact. energy: -0.257 local terms energy: -82.338621 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 1.150000 Total energy: -103.737353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.737353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.737353 (E_RNA) where: Base-Base interactions energy: -53.079 where: short stacking energy: -38.631 Base-Backbone interact. energy: -0.326 local terms energy: -50.332078 where: bonds (distance) C4'-P energy: -8.362 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -9.697 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -110.505430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.505430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.505430 (E_RNA) where: Base-Base interactions energy: -64.182 where: short stacking energy: -31.280 Base-Backbone interact. energy: -0.160 local terms energy: -46.163104 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -88.741729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.741729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.741729 (E_RNA) where: Base-Base interactions energy: -48.424 where: short stacking energy: -17.833 Base-Backbone interact. energy: -0.361 local terms energy: -39.956669 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: 8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -81.488093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.488093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.488093 (E_RNA) where: Base-Base interactions energy: -29.972 where: short stacking energy: -29.761 Base-Backbone interact. energy: 1.090 local terms energy: -52.606222 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -6.726 flat angles P-C4'-P energy: -12.234 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: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -82.003687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.003687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.003687 (E_RNA) where: Base-Base interactions energy: -28.401 where: short stacking energy: -25.985 Base-Backbone interact. energy: 2.094 local terms energy: -55.696080 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -229.660983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.660983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.660983 (E_RNA) where: Base-Base interactions energy: -148.059 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.426 local terms energy: -81.176351 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.000 (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: 209 Temperature: 0.950000 Total energy: -236.471931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.471931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.471931 (E_RNA) where: Base-Base interactions energy: -147.798 where: short stacking energy: -72.301 Base-Backbone interact. energy: -0.001 local terms energy: -88.673119 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (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: 209 Temperature: 1.000000 Total energy: -219.044264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.044264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.044264 (E_RNA) where: Base-Base interactions energy: -144.410 where: short stacking energy: -64.584 Base-Backbone interact. energy: -0.110 local terms energy: -74.524332 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -221.817312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.817312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.817312 (E_RNA) where: Base-Base interactions energy: -139.084 where: short stacking energy: -56.344 Base-Backbone interact. energy: -0.243 local terms energy: -82.489747 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.000 (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: 209 Temperature: 1.100000 Total energy: -198.370987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.370987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.370987 (E_RNA) where: Base-Base interactions energy: -124.009 where: short stacking energy: -58.632 Base-Backbone interact. energy: -0.231 local terms energy: -74.130730 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -116.523847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.523847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.523847 (E_RNA) where: Base-Base interactions energy: -59.987 where: short stacking energy: -37.577 Base-Backbone interact. energy: 0.644 local terms energy: -57.181262 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -101.745883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.745883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.745883 (E_RNA) where: Base-Base interactions energy: -44.305 where: short stacking energy: -45.605 Base-Backbone interact. energy: 0.114 local terms energy: -57.555532 where: bonds (distance) C4'-P energy: -8.135 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -96.188767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.188767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.188767 (E_RNA) where: Base-Base interactions energy: -33.688 where: short stacking energy: -33.688 Base-Backbone interact. energy: -0.010 local terms energy: -62.491017 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -111.651374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.651374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.651374 (E_RNA) where: Base-Base interactions energy: -51.288 where: short stacking energy: -30.461 Base-Backbone interact. energy: -0.173 local terms energy: -60.190041 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -3.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -83.914773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.914773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.914773 (E_RNA) where: Base-Base interactions energy: -33.605 where: short stacking energy: -26.436 Base-Backbone interact. energy: -0.478 local terms energy: -49.831909 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: 0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -237.736194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.736194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.736194 (E_RNA) where: Base-Base interactions energy: -154.495 where: short stacking energy: -66.558 Base-Backbone interact. energy: -0.040 local terms energy: -83.200532 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -219.709785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.709785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.709785 (E_RNA) where: Base-Base interactions energy: -139.512 where: short stacking energy: -65.862 Base-Backbone interact. energy: -0.205 local terms energy: -79.992897 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.000 (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: 210 Temperature: 1.000000 Total energy: -229.068730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.068730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.068730 (E_RNA) where: Base-Base interactions energy: -156.375 where: short stacking energy: -68.464 Base-Backbone interact. energy: -0.314 local terms energy: -72.379363 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.000 (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: 210 Temperature: 1.050000 Total energy: -201.215807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.215807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.215807 (E_RNA) where: Base-Base interactions energy: -129.217 where: short stacking energy: -58.856 Base-Backbone interact. energy: -0.086 local terms energy: -71.912889 where: bonds (distance) C4'-P energy: -10.005 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -19.934 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: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -207.664974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.664974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.664974 (E_RNA) where: Base-Base interactions energy: -140.717 where: short stacking energy: -63.191 Base-Backbone interact. energy: -0.264 local terms energy: -66.684139 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -14.724 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: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -108.291899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.291899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.291899 (E_RNA) where: Base-Base interactions energy: -56.017 where: short stacking energy: -35.285 Base-Backbone interact. energy: 1.271 local terms energy: -53.546459 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -2.362 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: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -97.908376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.908376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.908376 (E_RNA) where: Base-Base interactions energy: -37.739 where: short stacking energy: -37.739 Base-Backbone interact. energy: -0.032 local terms energy: -60.136765 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -85.567772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.567772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.567772 (E_RNA) where: Base-Base interactions energy: -26.877 where: short stacking energy: -23.214 Base-Backbone interact. energy: -0.565 local terms energy: -58.126173 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -91.747929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.747929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.747929 (E_RNA) where: Base-Base interactions energy: -35.848 where: short stacking energy: -35.848 Base-Backbone interact. energy: -0.110 local terms energy: -55.790202 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -10.624 flat angles P-C4'-P energy: -4.516 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -102.916822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.916822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.916822 (E_RNA) where: Base-Base interactions energy: -50.209 where: short stacking energy: -35.540 Base-Backbone interact. energy: -0.246 local terms energy: -52.462404 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -7.844 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -226.003214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.003214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.003214 (E_RNA) where: Base-Base interactions energy: -152.163 where: short stacking energy: -64.998 Base-Backbone interact. energy: 0.237 local terms energy: -74.077653 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -232.354541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.354541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.354541 (E_RNA) where: Base-Base interactions energy: -151.999 where: short stacking energy: -65.423 Base-Backbone interact. energy: 0.680 local terms energy: -81.035803 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -20.119 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: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -225.351692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.351692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.351692 (E_RNA) where: Base-Base interactions energy: -139.325 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.036 local terms energy: -85.990703 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (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: 211 Temperature: 1.050000 Total energy: -224.295807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.295807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.295807 (E_RNA) where: Base-Base interactions energy: -145.145 where: short stacking energy: -74.212 Base-Backbone interact. energy: -0.120 local terms energy: -79.030499 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -201.726482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.726482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.726482 (E_RNA) where: Base-Base interactions energy: -131.901 where: short stacking energy: -53.109 Base-Backbone interact. energy: -0.015 local terms energy: -69.810029 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.000 (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: 211 Temperature: 1.150000 Total energy: -95.601354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.601354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.601354 (E_RNA) where: Base-Base interactions energy: -36.187 where: short stacking energy: -36.187 Base-Backbone interact. energy: 0.642 local terms energy: -60.056204 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -100.704528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.704528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.704528 (E_RNA) where: Base-Base interactions energy: -48.252 where: short stacking energy: -30.679 Base-Backbone interact. energy: -0.973 local terms energy: -51.480102 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -11.462 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -90.823218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.823218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.823218 (E_RNA) where: Base-Base interactions energy: -27.599 where: short stacking energy: -23.892 Base-Backbone interact. energy: -0.116 local terms energy: -63.107442 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -87.782008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.782008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.782008 (E_RNA) where: Base-Base interactions energy: -41.000 where: short stacking energy: -31.908 Base-Backbone interact. energy: -0.548 local terms energy: -46.234181 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -3.392 tors. eta vs tors. theta energy: 1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -85.525673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.525673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.525673 (E_RNA) where: Base-Base interactions energy: -37.793 where: short stacking energy: -27.181 Base-Backbone interact. energy: -0.342 local terms energy: -47.390060 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -238.296552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.296552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.296552 (E_RNA) where: Base-Base interactions energy: -161.552 where: short stacking energy: -66.509 Base-Backbone interact. energy: -0.007 local terms energy: -76.737412 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (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: 212 Temperature: 0.950000 Total energy: -232.815572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.815572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.815572 (E_RNA) where: Base-Base interactions energy: -149.947 where: short stacking energy: -69.216 Base-Backbone interact. energy: -0.103 local terms energy: -82.766284 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -235.965426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.965426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.965426 (E_RNA) where: Base-Base interactions energy: -147.081 where: short stacking energy: -73.721 Base-Backbone interact. energy: -0.154 local terms energy: -88.730522 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -204.597530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.597530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.597530 (E_RNA) where: Base-Base interactions energy: -129.256 where: short stacking energy: -64.725 Base-Backbone interact. energy: -0.106 local terms energy: -75.235815 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -197.065682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.065682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.065682 (E_RNA) where: Base-Base interactions energy: -128.936 where: short stacking energy: -66.070 Base-Backbone interact. energy: -0.114 local terms energy: -68.015330 where: bonds (distance) C4'-P energy: -10.158 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -96.702464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.702464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.702464 (E_RNA) where: Base-Base interactions energy: -40.580 where: short stacking energy: -36.162 Base-Backbone interact. energy: -0.642 local terms energy: -55.480883 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -92.414017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.414017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.414017 (E_RNA) where: Base-Base interactions energy: -34.401 where: short stacking energy: -34.401 Base-Backbone interact. energy: -0.001 local terms energy: -58.012026 where: bonds (distance) C4'-P energy: -8.514 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -93.995563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.995563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.995563 (E_RNA) where: Base-Base interactions energy: -33.635 where: short stacking energy: -27.328 Base-Backbone interact. energy: -0.093 local terms energy: -60.267336 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -2.920 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: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -90.902260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.902260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.902260 (E_RNA) where: Base-Base interactions energy: -36.969 where: short stacking energy: -36.969 Base-Backbone interact. energy: 2.137 local terms energy: -56.070389 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -86.647373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.647373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.647373 (E_RNA) where: Base-Base interactions energy: -32.037 where: short stacking energy: -20.148 Base-Backbone interact. energy: -0.792 local terms energy: -53.818988 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: 3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -239.700032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.700032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.700032 (E_RNA) where: Base-Base interactions energy: -149.347 where: short stacking energy: -60.554 Base-Backbone interact. energy: -0.059 local terms energy: -90.294791 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (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: 213 Temperature: 0.950000 Total energy: -230.474969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.474969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.474969 (E_RNA) where: Base-Base interactions energy: -152.598 where: short stacking energy: -74.602 Base-Backbone interact. energy: -0.068 local terms energy: -77.808582 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -223.731334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.731334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.731334 (E_RNA) where: Base-Base interactions energy: -149.965 where: short stacking energy: -67.353 Base-Backbone interact. energy: -0.214 local terms energy: -73.552159 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -185.080632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.080632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.080632 (E_RNA) where: Base-Base interactions energy: -119.997 where: short stacking energy: -50.488 Base-Backbone interact. energy: -0.711 local terms energy: -64.371938 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -10.566 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -205.955212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.955212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.955212 (E_RNA) where: Base-Base interactions energy: -134.020 where: short stacking energy: -66.328 Base-Backbone interact. energy: -0.829 local terms energy: -71.105889 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -96.639904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.639904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.639904 (E_RNA) where: Base-Base interactions energy: -38.478 where: short stacking energy: -38.478 Base-Backbone interact. energy: -0.674 local terms energy: -57.487973 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -91.696848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.696848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.696848 (E_RNA) where: Base-Base interactions energy: -36.027 where: short stacking energy: -24.566 Base-Backbone interact. energy: 0.812 local terms energy: -56.481584 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -89.798544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.798544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.798544 (E_RNA) where: Base-Base interactions energy: -31.089 where: short stacking energy: -26.629 Base-Backbone interact. energy: 0.160 local terms energy: -58.869315 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -90.171455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.171455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.171455 (E_RNA) where: Base-Base interactions energy: -38.889 where: short stacking energy: -31.932 Base-Backbone interact. energy: -0.120 local terms energy: -51.162795 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -8.831 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -95.217112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.217112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.217112 (E_RNA) where: Base-Base interactions energy: -34.157 where: short stacking energy: -30.324 Base-Backbone interact. energy: -0.120 local terms energy: -60.940451 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -236.729136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.729136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.729136 (E_RNA) where: Base-Base interactions energy: -147.730 where: short stacking energy: -76.681 Base-Backbone interact. energy: -0.003 local terms energy: -88.996083 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -25.593 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: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -230.629303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.629303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.629303 (E_RNA) where: Base-Base interactions energy: -147.667 where: short stacking energy: -70.997 Base-Backbone interact. energy: -0.000 local terms energy: -82.962003 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -232.217242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.217242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.217242 (E_RNA) where: Base-Base interactions energy: -150.448 where: short stacking energy: -72.320 Base-Backbone interact. energy: -0.639 local terms energy: -81.129761 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -180.592474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.592474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.592474 (E_RNA) where: Base-Base interactions energy: -108.657 where: short stacking energy: -48.560 Base-Backbone interact. energy: -0.307 local terms energy: -71.629218 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -195.210494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.210494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.210494 (E_RNA) where: Base-Base interactions energy: -132.016 where: short stacking energy: -53.356 Base-Backbone interact. energy: -0.198 local terms energy: -62.995897 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -118.874745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.874745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.874745 (E_RNA) where: Base-Base interactions energy: -57.043 where: short stacking energy: -43.401 Base-Backbone interact. energy: 0.057 local terms energy: -61.889159 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -9.521 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: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -115.688597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.688597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.688597 (E_RNA) where: Base-Base interactions energy: -61.453 where: short stacking energy: -27.973 Base-Backbone interact. energy: -0.205 local terms energy: -54.030184 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -95.098992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.098992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.098992 (E_RNA) where: Base-Base interactions energy: -33.401 where: short stacking energy: -32.153 Base-Backbone interact. energy: -0.177 local terms energy: -61.521164 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -86.969414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.969414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.969414 (E_RNA) where: Base-Base interactions energy: -29.952 where: short stacking energy: -29.698 Base-Backbone interact. energy: -1.327 local terms energy: -55.691047 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -74.879810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.879810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.879810 (E_RNA) where: Base-Base interactions energy: -25.962 where: short stacking energy: -25.796 Base-Backbone interact. energy: -0.162 local terms energy: -48.756060 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -5.714 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -231.826493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.826493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.826493 (E_RNA) where: Base-Base interactions energy: -153.651 where: short stacking energy: -69.582 Base-Backbone interact. energy: -0.001 local terms energy: -78.174341 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -22.206 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: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -240.768085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.768085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.768085 (E_RNA) where: Base-Base interactions energy: -156.949 where: short stacking energy: -63.858 Base-Backbone interact. energy: -0.926 local terms energy: -82.893852 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -231.877752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.877752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.877752 (E_RNA) where: Base-Base interactions energy: -152.129 where: short stacking energy: -68.795 Base-Backbone interact. energy: -0.004 local terms energy: -79.743966 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -208.922437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.922437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.922437 (E_RNA) where: Base-Base interactions energy: -132.566 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.310 local terms energy: -76.046533 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (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: 215 Temperature: 1.100000 Total energy: -182.399165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.399165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.399165 (E_RNA) where: Base-Base interactions energy: -125.739 where: short stacking energy: -54.389 Base-Backbone interact. energy: -0.270 local terms energy: -56.389718 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -13.523 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -146.364079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.364079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.364079 (E_RNA) where: Base-Base interactions energy: -88.293 where: short stacking energy: -33.443 Base-Backbone interact. energy: -2.084 local terms energy: -55.987122 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -2.554 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -97.653666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.653666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.653666 (E_RNA) where: Base-Base interactions energy: -42.190 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.167 local terms energy: -55.296646 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -6.406 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -121.964898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.964898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.964898 (E_RNA) where: Base-Base interactions energy: -54.907 where: short stacking energy: -30.510 Base-Backbone interact. energy: -0.142 local terms energy: -66.916203 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -99.064412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.064412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.064412 (E_RNA) where: Base-Base interactions energy: -42.484 where: short stacking energy: -33.113 Base-Backbone interact. energy: -0.272 local terms energy: -56.308364 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -3.934 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: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -76.935399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.935399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.935399 (E_RNA) where: Base-Base interactions energy: -27.896 where: short stacking energy: -23.469 Base-Backbone interact. energy: 0.470 local terms energy: -49.509714 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: 2.252 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -234.193687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.193687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.193687 (E_RNA) where: Base-Base interactions energy: -153.442 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.073 local terms energy: -80.679356 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 0.950000 Total energy: -234.562776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.562776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.562776 (E_RNA) where: Base-Base interactions energy: -155.760 where: short stacking energy: -71.654 Base-Backbone interact. energy: -0.061 local terms energy: -78.741872 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -20.751 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: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -229.350749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.350749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.350749 (E_RNA) where: Base-Base interactions energy: -154.249 where: short stacking energy: -64.534 Base-Backbone interact. energy: 3.781 local terms energy: -78.882080 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 1.050000 Total energy: -208.777973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.777973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.777973 (E_RNA) where: Base-Base interactions energy: -140.897 where: short stacking energy: -66.527 Base-Backbone interact. energy: -0.001 local terms energy: -67.880826 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -201.859952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.859952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.859952 (E_RNA) where: Base-Base interactions energy: -131.676 where: short stacking energy: -61.040 Base-Backbone interact. energy: -1.027 local terms energy: -69.157816 where: bonds (distance) C4'-P energy: -8.992 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -122.543871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.543871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.543871 (E_RNA) where: Base-Base interactions energy: -71.595 where: short stacking energy: -40.002 Base-Backbone interact. energy: -0.548 local terms energy: -50.401223 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 1.200000 Total energy: -91.596711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.596711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.596711 (E_RNA) where: Base-Base interactions energy: -29.492 where: short stacking energy: -27.094 Base-Backbone interact. energy: -0.337 local terms energy: -61.767352 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -4.506 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -88.643277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.643277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.643277 (E_RNA) where: Base-Base interactions energy: -31.240 where: short stacking energy: -27.771 Base-Backbone interact. energy: -0.935 local terms energy: -56.469011 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -3.677 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -103.752728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.752728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.752728 (E_RNA) where: Base-Base interactions energy: -49.994 where: short stacking energy: -30.709 Base-Backbone interact. energy: -0.309 local terms energy: -53.449814 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -80.030207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.030207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.030207 (E_RNA) where: Base-Base interactions energy: -24.799 where: short stacking energy: -23.805 Base-Backbone interact. energy: -0.065 local terms energy: -55.166115 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -238.473871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.473871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.473871 (E_RNA) where: Base-Base interactions energy: -151.074 where: short stacking energy: -76.925 Base-Backbone interact. energy: -0.873 local terms energy: -86.526473 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -230.851312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.851312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.851312 (E_RNA) where: Base-Base interactions energy: -150.661 where: short stacking energy: -68.552 Base-Backbone interact. energy: -0.001 local terms energy: -80.188765 where: bonds (distance) C4'-P energy: -8.970 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (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: 217 Temperature: 1.000000 Total energy: -234.434143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.434143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.434143 (E_RNA) where: Base-Base interactions energy: -159.594 where: short stacking energy: -75.827 Base-Backbone interact. energy: -0.092 local terms energy: -74.747548 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -211.795628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.795628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.795628 (E_RNA) where: Base-Base interactions energy: -134.103 where: short stacking energy: -59.593 Base-Backbone interact. energy: -0.229 local terms energy: -77.463902 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -207.834468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.834468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.834468 (E_RNA) where: Base-Base interactions energy: -136.301 where: short stacking energy: -54.936 Base-Backbone interact. energy: 0.079 local terms energy: -71.612705 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (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: 217 Temperature: 1.150000 Total energy: -105.770509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.770509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.770509 (E_RNA) where: Base-Base interactions energy: -47.272 where: short stacking energy: -33.535 Base-Backbone interact. energy: -0.124 local terms energy: -58.373743 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -116.600458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.600458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.600458 (E_RNA) where: Base-Base interactions energy: -63.624 where: short stacking energy: -23.152 Base-Backbone interact. energy: -0.365 local terms energy: -52.611505 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -94.651410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.651410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.651410 (E_RNA) where: Base-Base interactions energy: -33.203 where: short stacking energy: -28.388 Base-Backbone interact. energy: -0.116 local terms energy: -61.332376 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -79.973923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.973923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.973923 (E_RNA) where: Base-Base interactions energy: -29.350 where: short stacking energy: -16.861 Base-Backbone interact. energy: -0.075 local terms energy: -50.548983 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -74.323148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.323148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.323148 (E_RNA) where: Base-Base interactions energy: -31.098 where: short stacking energy: -26.448 Base-Backbone interact. energy: -0.178 local terms energy: -43.047425 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -5.879 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -1.440 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -230.968739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.968739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.968739 (E_RNA) where: Base-Base interactions energy: -147.284 where: short stacking energy: -74.363 Base-Backbone interact. energy: 0.787 local terms energy: -84.472263 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -233.855746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.855746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.855746 (E_RNA) where: Base-Base interactions energy: -152.226 where: short stacking energy: -66.923 Base-Backbone interact. energy: -0.001 local terms energy: -81.628810 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -229.899143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.899143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.899143 (E_RNA) where: Base-Base interactions energy: -146.688 where: short stacking energy: -69.268 Base-Backbone interact. energy: -1.093 local terms energy: -82.117502 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -226.325677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.325677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.325677 (E_RNA) where: Base-Base interactions energy: -147.665 where: short stacking energy: -73.716 Base-Backbone interact. energy: -0.543 local terms energy: -78.117717 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -189.050163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.050163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.050163 (E_RNA) where: Base-Base interactions energy: -124.876 where: short stacking energy: -57.651 Base-Backbone interact. energy: -0.143 local terms energy: -64.031437 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 0.000 (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: 218 Temperature: 1.150000 Total energy: -99.452726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.452726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.452726 (E_RNA) where: Base-Base interactions energy: -42.210 where: short stacking energy: -28.293 Base-Backbone interact. energy: -0.128 local terms energy: -57.114732 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -160.315939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.315939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.315939 (E_RNA) where: Base-Base interactions energy: -97.096 where: short stacking energy: -49.469 Base-Backbone interact. energy: 1.282 local terms energy: -64.502395 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -107.216683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.216683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.216683 (E_RNA) where: Base-Base interactions energy: -52.334 where: short stacking energy: -28.245 Base-Backbone interact. energy: -0.047 local terms energy: -54.835474 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -100.450226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.450226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.450226 (E_RNA) where: Base-Base interactions energy: -55.744 where: short stacking energy: -26.322 Base-Backbone interact. energy: -0.088 local terms energy: -44.618192 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -8.556 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: 1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -85.854355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.854355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.854355 (E_RNA) where: Base-Base interactions energy: -23.372 where: short stacking energy: -21.954 Base-Backbone interact. energy: 0.725 local terms energy: -63.206883 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -227.721202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.721202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.721202 (E_RNA) where: Base-Base interactions energy: -141.590 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.007 local terms energy: -86.123605 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -227.289669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.289669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.289669 (E_RNA) where: Base-Base interactions energy: -145.608 where: short stacking energy: -72.854 Base-Backbone interact. energy: -0.005 local terms energy: -81.677241 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -228.152216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.152216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.152216 (E_RNA) where: Base-Base interactions energy: -145.759 where: short stacking energy: -59.829 Base-Backbone interact. energy: -0.110 local terms energy: -82.283787 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -216.796817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.796817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.796817 (E_RNA) where: Base-Base interactions energy: -133.977 where: short stacking energy: -65.751 Base-Backbone interact. energy: 0.198 local terms energy: -83.018065 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -196.573183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.573183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.573183 (E_RNA) where: Base-Base interactions energy: -123.152 where: short stacking energy: -55.719 Base-Backbone interact. energy: 1.665 local terms energy: -75.086069 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.000 (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: 219 Temperature: 1.150000 Total energy: -145.121177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.121177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.121177 (E_RNA) where: Base-Base interactions energy: -88.131 where: short stacking energy: -37.125 Base-Backbone interact. energy: -0.369 local terms energy: -56.621940 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -130.101541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.101541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.101541 (E_RNA) where: Base-Base interactions energy: -65.165 where: short stacking energy: -39.345 Base-Backbone interact. energy: -0.104 local terms energy: -64.832523 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -99.671963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.671963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.671963 (E_RNA) where: Base-Base interactions energy: -53.878 where: short stacking energy: -23.090 Base-Backbone interact. energy: -0.230 local terms energy: -45.564082 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -99.219392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.219392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.219392 (E_RNA) where: Base-Base interactions energy: -51.730 where: short stacking energy: -31.111 Base-Backbone interact. energy: -0.050 local terms energy: -47.439888 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -78.270826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.270826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.270826 (E_RNA) where: Base-Base interactions energy: -37.489 where: short stacking energy: -13.079 Base-Backbone interact. energy: -0.408 local terms energy: -40.373745 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: 3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -242.443361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.443361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.443361 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -68.107 Base-Backbone interact. energy: -0.341 local terms energy: -84.077470 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (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: 220 Temperature: 0.950000 Total energy: -205.773787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.773787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.773787 (E_RNA) where: Base-Base interactions energy: -137.159 where: short stacking energy: -55.921 Base-Backbone interact. energy: -0.023 local terms energy: -68.591329 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.000 (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: 220 Temperature: 1.000000 Total energy: -216.008911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.008911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.008911 (E_RNA) where: Base-Base interactions energy: -130.307 where: short stacking energy: -65.512 Base-Backbone interact. energy: -0.011 local terms energy: -85.691763 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.000 (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: 220 Temperature: 1.050000 Total energy: -228.125629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.125629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.125629 (E_RNA) where: Base-Base interactions energy: -148.053 where: short stacking energy: -67.532 Base-Backbone interact. energy: -0.006 local terms energy: -80.066635 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -195.245802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.245802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.245802 (E_RNA) where: Base-Base interactions energy: -124.454 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.160 local terms energy: -70.632015 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -21.213 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: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -119.833768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.833768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.833768 (E_RNA) where: Base-Base interactions energy: -55.216 where: short stacking energy: -30.533 Base-Backbone interact. energy: -0.091 local terms energy: -64.526963 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -97.235619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.235619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.235619 (E_RNA) where: Base-Base interactions energy: -50.196 where: short stacking energy: -38.383 Base-Backbone interact. energy: -0.062 local terms energy: -46.977721 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -8.466 flat angles P-C4'-P energy: -3.125 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -94.297772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.297772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.297772 (E_RNA) where: Base-Base interactions energy: -39.617 where: short stacking energy: -38.976 Base-Backbone interact. energy: -0.166 local terms energy: -54.513882 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -90.686406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.686406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.686406 (E_RNA) where: Base-Base interactions energy: -38.090 where: short stacking energy: -23.842 Base-Backbone interact. energy: -0.291 local terms energy: -52.305681 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -90.983795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.983795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.983795 (E_RNA) where: Base-Base interactions energy: -35.397 where: short stacking energy: -34.513 Base-Backbone interact. energy: -0.197 local terms energy: -55.389800 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -8.218 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -239.091942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.091942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.091942 (E_RNA) where: Base-Base interactions energy: -158.024 where: short stacking energy: -67.405 Base-Backbone interact. energy: -0.018 local terms energy: -81.050041 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -213.804747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.804747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.804747 (E_RNA) where: Base-Base interactions energy: -128.658 where: short stacking energy: -66.812 Base-Backbone interact. energy: -0.335 local terms energy: -84.811792 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -212.319600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.319600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.319600 (E_RNA) where: Base-Base interactions energy: -130.455 where: short stacking energy: -67.398 Base-Backbone interact. energy: -1.376 local terms energy: -80.488451 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (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: 221 Temperature: 1.050000 Total energy: -214.010992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.010992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.010992 (E_RNA) where: Base-Base interactions energy: -135.617 where: short stacking energy: -57.088 Base-Backbone interact. energy: -0.084 local terms energy: -78.310227 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -155.808602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.808602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.808602 (E_RNA) where: Base-Base interactions energy: -96.088 where: short stacking energy: -46.484 Base-Backbone interact. energy: -0.063 local terms energy: -59.657899 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -130.718420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.718420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.718420 (E_RNA) where: Base-Base interactions energy: -83.906 where: short stacking energy: -38.708 Base-Backbone interact. energy: 0.518 local terms energy: -47.329852 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (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: 221 Temperature: 1.200000 Total energy: -95.435182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.435182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.435182 (E_RNA) where: Base-Base interactions energy: -35.386 where: short stacking energy: -33.070 Base-Backbone interact. energy: 0.897 local terms energy: -60.946060 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -92.112448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.112448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.112448 (E_RNA) where: Base-Base interactions energy: -41.445 where: short stacking energy: -37.398 Base-Backbone interact. energy: -0.147 local terms energy: -50.520387 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -9.864 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -88.180672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.180672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.180672 (E_RNA) where: Base-Base interactions energy: -31.212 where: short stacking energy: -31.212 Base-Backbone interact. energy: -0.129 local terms energy: -56.840029 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -93.490005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.490005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.490005 (E_RNA) where: Base-Base interactions energy: -38.646 where: short stacking energy: -38.646 Base-Backbone interact. energy: -0.206 local terms energy: -54.638082 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -237.837223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.837223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.837223 (E_RNA) where: Base-Base interactions energy: -155.232 where: short stacking energy: -70.882 Base-Backbone interact. energy: -0.007 local terms energy: -82.598521 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -231.409367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.409367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.409367 (E_RNA) where: Base-Base interactions energy: -146.932 where: short stacking energy: -63.651 Base-Backbone interact. energy: -0.481 local terms energy: -83.996309 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -229.115990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.115990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.115990 (E_RNA) where: Base-Base interactions energy: -146.852 where: short stacking energy: -64.984 Base-Backbone interact. energy: -0.327 local terms energy: -81.937339 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -200.456453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.456453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.456453 (E_RNA) where: Base-Base interactions energy: -128.116 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.457 local terms energy: -71.883197 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -20.385 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: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -162.446160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.446160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.446160 (E_RNA) where: Base-Base interactions energy: -104.440 where: short stacking energy: -67.789 Base-Backbone interact. energy: -0.110 local terms energy: -57.896888 where: bonds (distance) C4'-P energy: -8.237 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -159.004844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.004844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.004844 (E_RNA) where: Base-Base interactions energy: -93.381 where: short stacking energy: -57.256 Base-Backbone interact. energy: -0.017 local terms energy: -65.607083 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -93.393737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.393737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.393737 (E_RNA) where: Base-Base interactions energy: -38.956 where: short stacking energy: -28.692 Base-Backbone interact. energy: -0.438 local terms energy: -53.999111 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -113.045028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.045028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.045028 (E_RNA) where: Base-Base interactions energy: -48.485 where: short stacking energy: -35.161 Base-Backbone interact. energy: -0.158 local terms energy: -64.401593 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -89.750198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.750198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.750198 (E_RNA) where: Base-Base interactions energy: -28.154 where: short stacking energy: -27.925 Base-Backbone interact. energy: -0.142 local terms energy: -61.454928 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -7.912 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -91.718330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.718330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.718330 (E_RNA) where: Base-Base interactions energy: -38.286 where: short stacking energy: -24.820 Base-Backbone interact. energy: -0.300 local terms energy: -53.133152 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -242.534259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.534259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.534259 (E_RNA) where: Base-Base interactions energy: -159.598 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.004 local terms energy: -82.932243 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -244.918308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.918308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.918308 (E_RNA) where: Base-Base interactions energy: -166.733 where: short stacking energy: -75.038 Base-Backbone interact. energy: -0.051 local terms energy: -78.134666 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -225.945363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.945363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.945363 (E_RNA) where: Base-Base interactions energy: -143.980 where: short stacking energy: -58.390 Base-Backbone interact. energy: -1.385 local terms energy: -80.580007 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -228.354340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.354340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.354340 (E_RNA) where: Base-Base interactions energy: -150.036 where: short stacking energy: -72.354 Base-Backbone interact. energy: -0.321 local terms energy: -77.997384 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -22.013 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: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -162.667798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.667798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.667798 (E_RNA) where: Base-Base interactions energy: -96.165 where: short stacking energy: -62.125 Base-Backbone interact. energy: -0.210 local terms energy: -66.292911 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (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: 223 Temperature: 1.150000 Total energy: -146.715878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.715878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.715878 (E_RNA) where: Base-Base interactions energy: -81.683 where: short stacking energy: -36.996 Base-Backbone interact. energy: -1.850 local terms energy: -63.182406 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -95.351838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.351838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.351838 (E_RNA) where: Base-Base interactions energy: -52.444 where: short stacking energy: -40.660 Base-Backbone interact. energy: -0.187 local terms energy: -42.720781 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -9.104 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -98.311044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.311044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.311044 (E_RNA) where: Base-Base interactions energy: -48.667 where: short stacking energy: -29.163 Base-Backbone interact. energy: -0.175 local terms energy: -49.469780 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -3.677 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -95.212670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.212670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.212670 (E_RNA) where: Base-Base interactions energy: -47.076 where: short stacking energy: -17.574 Base-Backbone interact. energy: -0.012 local terms energy: -48.123916 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -86.357937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.357937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.357937 (E_RNA) where: Base-Base interactions energy: -33.756 where: short stacking energy: -25.849 Base-Backbone interact. energy: -0.381 local terms energy: -52.220935 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -234.289097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.289097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.289097 (E_RNA) where: Base-Base interactions energy: -146.670 where: short stacking energy: -66.549 Base-Backbone interact. energy: -0.003 local terms energy: -87.615926 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -229.865354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.865354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.865354 (E_RNA) where: Base-Base interactions energy: -148.431 where: short stacking energy: -67.153 Base-Backbone interact. energy: -0.095 local terms energy: -81.339734 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -222.756515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.756515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.756515 (E_RNA) where: Base-Base interactions energy: -141.834 where: short stacking energy: -62.771 Base-Backbone interact. energy: -0.104 local terms energy: -80.818795 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -219.533513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.533513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.533513 (E_RNA) where: Base-Base interactions energy: -151.495 where: short stacking energy: -59.646 Base-Backbone interact. energy: -0.074 local terms energy: -67.965115 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -145.076705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.076705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.076705 (E_RNA) where: Base-Base interactions energy: -87.765 where: short stacking energy: -40.494 Base-Backbone interact. energy: 0.038 local terms energy: -57.349609 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -151.543900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.543900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.543900 (E_RNA) where: Base-Base interactions energy: -97.557 where: short stacking energy: -47.467 Base-Backbone interact. energy: -0.124 local terms energy: -53.862615 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (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: 224 Temperature: 1.200000 Total energy: -134.695329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.695329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.695329 (E_RNA) where: Base-Base interactions energy: -70.890 where: short stacking energy: -45.264 Base-Backbone interact. energy: -0.237 local terms energy: -63.568485 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -3.148 tors. eta vs tors. theta energy: -11.224 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -90.609969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.609969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.609969 (E_RNA) where: Base-Base interactions energy: -27.984 where: short stacking energy: -24.333 Base-Backbone interact. energy: -0.114 local terms energy: -62.511117 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -6.393 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -90.940084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.940084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.940084 (E_RNA) where: Base-Base interactions energy: -42.025 where: short stacking energy: -29.796 Base-Backbone interact. energy: -0.202 local terms energy: -48.713668 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -1.277 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -81.737299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.737299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.737299 (E_RNA) where: Base-Base interactions energy: -31.325 where: short stacking energy: -31.319 Base-Backbone interact. energy: -0.492 local terms energy: -49.920163 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -218.059741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.059741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.059741 (E_RNA) where: Base-Base interactions energy: -134.794 where: short stacking energy: -63.730 Base-Backbone interact. energy: -0.001 local terms energy: -83.264795 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 0.950000 Total energy: -219.108139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.108139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.108139 (E_RNA) where: Base-Base interactions energy: -136.995 where: short stacking energy: -64.763 Base-Backbone interact. energy: -0.005 local terms energy: -82.107967 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -224.172357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.172357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.172357 (E_RNA) where: Base-Base interactions energy: -150.357 where: short stacking energy: -59.268 Base-Backbone interact. energy: -0.004 local terms energy: -73.811083 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -216.646160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.646160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.646160 (E_RNA) where: Base-Base interactions energy: -141.578 where: short stacking energy: -56.159 Base-Backbone interact. energy: -0.110 local terms energy: -74.957835 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 1.100000 Total energy: -140.831738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.831738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.831738 (E_RNA) where: Base-Base interactions energy: -81.623 where: short stacking energy: -41.190 Base-Backbone interact. energy: -0.422 local terms energy: -58.786734 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -152.182546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.182546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.182546 (E_RNA) where: Base-Base interactions energy: -81.706 where: short stacking energy: -43.932 Base-Backbone interact. energy: -0.904 local terms energy: -69.572723 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 1.200000 Total energy: -89.178148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.178148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.178148 (E_RNA) where: Base-Base interactions energy: -39.510 where: short stacking energy: -25.186 Base-Backbone interact. energy: -0.685 local terms energy: -48.982868 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -110.317003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.317003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.317003 (E_RNA) where: Base-Base interactions energy: -52.245 where: short stacking energy: -28.034 Base-Backbone interact. energy: -1.125 local terms energy: -56.947010 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -4.808 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -92.158108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.158108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.158108 (E_RNA) where: Base-Base interactions energy: -34.271 where: short stacking energy: -34.271 Base-Backbone interact. energy: -0.058 local terms energy: -57.828927 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -97.670419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.670419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.670419 (E_RNA) where: Base-Base interactions energy: -41.209 where: short stacking energy: -25.133 Base-Backbone interact. energy: 0.907 local terms energy: -57.368297 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -10.631 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -233.292964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.292964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.292964 (E_RNA) where: Base-Base interactions energy: -148.446 where: short stacking energy: -70.158 Base-Backbone interact. energy: -0.034 local terms energy: -84.812897 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -201.262789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.262789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.262789 (E_RNA) where: Base-Base interactions energy: -125.646 where: short stacking energy: -62.219 Base-Backbone interact. energy: -0.100 local terms energy: -75.516929 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -231.082655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.082655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.082655 (E_RNA) where: Base-Base interactions energy: -144.428 where: short stacking energy: -67.012 Base-Backbone interact. energy: -1.820 local terms energy: -84.834170 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -203.182089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.182089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.182089 (E_RNA) where: Base-Base interactions energy: -126.849 where: short stacking energy: -57.593 Base-Backbone interact. energy: -0.178 local terms energy: -76.155434 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -17.297 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: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -170.863549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.863549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.863549 (E_RNA) where: Base-Base interactions energy: -104.395 where: short stacking energy: -45.209 Base-Backbone interact. energy: -0.801 local terms energy: -65.667437 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -173.837484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.837484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.837484 (E_RNA) where: Base-Base interactions energy: -116.228 where: short stacking energy: -51.475 Base-Backbone interact. energy: -0.709 local terms energy: -56.899697 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 0.000 (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: 226 Temperature: 1.200000 Total energy: -104.716701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.716701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.716701 (E_RNA) where: Base-Base interactions energy: -42.488 where: short stacking energy: -32.224 Base-Backbone interact. energy: -0.012 local terms energy: -62.217141 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -81.222831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.222831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.222831 (E_RNA) where: Base-Base interactions energy: -32.986 where: short stacking energy: -19.243 Base-Backbone interact. energy: -1.657 local terms energy: -46.579831 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: 4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -107.583201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.583201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.583201 (E_RNA) where: Base-Base interactions energy: -59.482 where: short stacking energy: -35.238 Base-Backbone interact. energy: 0.023 local terms energy: -48.124284 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -75.006523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.006523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.006523 (E_RNA) where: Base-Base interactions energy: -17.607 where: short stacking energy: -16.361 Base-Backbone interact. energy: 0.089 local terms energy: -57.488021 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -9.394 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -238.761431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.761431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.761431 (E_RNA) where: Base-Base interactions energy: -155.906 where: short stacking energy: -72.193 Base-Backbone interact. energy: -0.002 local terms energy: -82.853813 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -25.275 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: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -215.718461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.718461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.718461 (E_RNA) where: Base-Base interactions energy: -137.892 where: short stacking energy: -66.505 Base-Backbone interact. energy: -0.005 local terms energy: -77.821589 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.000000 Total energy: -204.112036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.112036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.112036 (E_RNA) where: Base-Base interactions energy: -133.770 where: short stacking energy: -65.926 Base-Backbone interact. energy: -0.365 local terms energy: -69.977429 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -216.856984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.856984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.856984 (E_RNA) where: Base-Base interactions energy: -142.505 where: short stacking energy: -59.621 Base-Backbone interact. energy: -0.023 local terms energy: -74.328722 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.100000 Total energy: -172.668778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.668778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.668778 (E_RNA) where: Base-Base interactions energy: -110.752 where: short stacking energy: -59.422 Base-Backbone interact. energy: -0.051 local terms energy: -61.866204 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -8.396 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -14.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -169.088423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.088423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.088423 (E_RNA) where: Base-Base interactions energy: -105.083 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.354 local terms energy: -63.651359 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -10.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -122.448688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.448688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.448688 (E_RNA) where: Base-Base interactions energy: -56.098 where: short stacking energy: -48.973 Base-Backbone interact. energy: -0.001 local terms energy: -66.349955 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -129.450806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.450806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.450806 (E_RNA) where: Base-Base interactions energy: -70.909 where: short stacking energy: -39.669 Base-Backbone interact. energy: -0.117 local terms energy: -58.424908 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -88.855044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.855044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.855044 (E_RNA) where: Base-Base interactions energy: -32.239 where: short stacking energy: -28.871 Base-Backbone interact. energy: -1.215 local terms energy: -55.401090 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -80.217157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.217157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.217157 (E_RNA) where: Base-Base interactions energy: -39.442 where: short stacking energy: -17.307 Base-Backbone interact. energy: -0.128 local terms energy: -40.647265 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: 6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -230.706925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.706925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.706925 (E_RNA) where: Base-Base interactions energy: -150.822 where: short stacking energy: -73.555 Base-Backbone interact. energy: -0.002 local terms energy: -79.883861 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -226.308876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.308876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.308876 (E_RNA) where: Base-Base interactions energy: -147.629 where: short stacking energy: -70.747 Base-Backbone interact. energy: -0.024 local terms energy: -78.655951 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -21.698 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: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -231.081686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.081686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.081686 (E_RNA) where: Base-Base interactions energy: -150.845 where: short stacking energy: -69.162 Base-Backbone interact. energy: -0.118 local terms energy: -80.118373 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.050000 Total energy: -197.001764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.001764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.001764 (E_RNA) where: Base-Base interactions energy: -120.571 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.010 local terms energy: -76.421317 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -13.617 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.100000 Total energy: -185.212693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.212693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.212693 (E_RNA) where: Base-Base interactions energy: -108.499 where: short stacking energy: -44.353 Base-Backbone interact. energy: -0.557 local terms energy: -76.157454 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.150000 Total energy: -141.871706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.871706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.871706 (E_RNA) where: Base-Base interactions energy: -78.796 where: short stacking energy: -40.353 Base-Backbone interact. energy: 0.437 local terms energy: -63.512644 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -89.372974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.372974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.372974 (E_RNA) where: Base-Base interactions energy: -35.050 where: short stacking energy: -17.737 Base-Backbone interact. energy: 1.038 local terms energy: -55.361358 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: 2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -89.108497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.108497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.108497 (E_RNA) where: Base-Base interactions energy: -37.799 where: short stacking energy: -29.687 Base-Backbone interact. energy: -0.395 local terms energy: -50.914457 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -92.745357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.745357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.745357 (E_RNA) where: Base-Base interactions energy: -45.211 where: short stacking energy: -24.596 Base-Backbone interact. energy: -0.575 local terms energy: -46.959379 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -8.350 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -90.441815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.441815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.441815 (E_RNA) where: Base-Base interactions energy: -43.750 where: short stacking energy: -32.099 Base-Backbone interact. energy: 2.426 local terms energy: -49.117435 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -234.840582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.840582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.840582 (E_RNA) where: Base-Base interactions energy: -148.709 where: short stacking energy: -70.596 Base-Backbone interact. energy: 0.024 local terms energy: -86.155230 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -231.321011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.321011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.321011 (E_RNA) where: Base-Base interactions energy: -149.416 where: short stacking energy: -58.820 Base-Backbone interact. energy: -0.130 local terms energy: -81.774526 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -18.506 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: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -215.736490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.736490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.736490 (E_RNA) where: Base-Base interactions energy: -142.243 where: short stacking energy: -65.687 Base-Backbone interact. energy: -0.003 local terms energy: -73.490556 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -193.255864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.255864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.255864 (E_RNA) where: Base-Base interactions energy: -117.407 where: short stacking energy: -58.996 Base-Backbone interact. energy: 0.745 local terms energy: -76.594160 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 1.100000 Total energy: -193.286673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.286673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.286673 (E_RNA) where: Base-Base interactions energy: -116.942 where: short stacking energy: -51.954 Base-Backbone interact. energy: -0.350 local terms energy: -75.994908 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 1.150000 Total energy: -143.941107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.941107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.941107 (E_RNA) where: Base-Base interactions energy: -83.782 where: short stacking energy: -44.926 Base-Backbone interact. energy: -0.222 local terms energy: -59.937132 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 1.200000 Total energy: -93.271020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.271020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.271020 (E_RNA) where: Base-Base interactions energy: -38.856 where: short stacking energy: -27.021 Base-Backbone interact. energy: -0.185 local terms energy: -54.229504 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -111.324787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.324787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.324787 (E_RNA) where: Base-Base interactions energy: -56.330 where: short stacking energy: -22.013 Base-Backbone interact. energy: -0.789 local terms energy: -54.205926 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -91.682555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.682555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.682555 (E_RNA) where: Base-Base interactions energy: -40.104 where: short stacking energy: -23.030 Base-Backbone interact. energy: 0.815 local terms energy: -52.393963 where: bonds (distance) C4'-P energy: -9.095 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -82.323213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.323213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.323213 (E_RNA) where: Base-Base interactions energy: -25.141 where: short stacking energy: -23.867 Base-Backbone interact. energy: 0.625 local terms energy: -57.806676 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -236.640295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.640295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.640295 (E_RNA) where: Base-Base interactions energy: -156.266 where: short stacking energy: -68.807 Base-Backbone interact. energy: -0.003 local terms energy: -80.371832 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -21.023 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -232.078812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.078812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.078812 (E_RNA) where: Base-Base interactions energy: -154.372 where: short stacking energy: -68.231 Base-Backbone interact. energy: -0.156 local terms energy: -77.550545 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -229.833873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.833873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.833873 (E_RNA) where: Base-Base interactions energy: -150.486 where: short stacking energy: -66.851 Base-Backbone interact. energy: -0.051 local terms energy: -79.297013 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -196.875995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.875995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.875995 (E_RNA) where: Base-Base interactions energy: -118.947 where: short stacking energy: -61.327 Base-Backbone interact. energy: -0.453 local terms energy: -77.476272 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -17.758 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -201.716929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.716929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.716929 (E_RNA) where: Base-Base interactions energy: -125.804 where: short stacking energy: -58.229 Base-Backbone interact. energy: -0.500 local terms energy: -75.412540 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -141.418558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.418558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.418558 (E_RNA) where: Base-Base interactions energy: -82.686 where: short stacking energy: -33.969 Base-Backbone interact. energy: -0.522 local terms energy: -58.209883 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -112.016784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.016784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.016784 (E_RNA) where: Base-Base interactions energy: -56.956 where: short stacking energy: -47.046 Base-Backbone interact. energy: -0.303 local terms energy: -54.757721 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -103.458254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.458254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.458254 (E_RNA) where: Base-Base interactions energy: -52.513 where: short stacking energy: -24.262 Base-Backbone interact. energy: -0.293 local terms energy: -50.652467 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -90.553126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.553126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.553126 (E_RNA) where: Base-Base interactions energy: -30.549 where: short stacking energy: -29.436 Base-Backbone interact. energy: -0.661 local terms energy: -59.343631 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -92.628881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.628881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.628881 (E_RNA) where: Base-Base interactions energy: -41.234 where: short stacking energy: -18.950 Base-Backbone interact. energy: -1.072 local terms energy: -50.323112 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -240.447114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.447114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.447114 (E_RNA) where: Base-Base interactions energy: -149.460 where: short stacking energy: -74.869 Base-Backbone interact. energy: -0.090 local terms energy: -90.897505 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -229.386586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.386586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.386586 (E_RNA) where: Base-Base interactions energy: -143.684 where: short stacking energy: -56.440 Base-Backbone interact. energy: -0.063 local terms energy: -85.640348 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -228.912654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.912654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.912654 (E_RNA) where: Base-Base interactions energy: -150.644 where: short stacking energy: -66.486 Base-Backbone interact. energy: -0.073 local terms energy: -78.195906 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 1.050000 Total energy: -195.083665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.083665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.083665 (E_RNA) where: Base-Base interactions energy: -124.013 where: short stacking energy: -50.367 Base-Backbone interact. energy: -0.273 local terms energy: -70.797680 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -186.721994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.721994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.721994 (E_RNA) where: Base-Base interactions energy: -119.563 where: short stacking energy: -63.039 Base-Backbone interact. energy: -0.101 local terms energy: -67.058004 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 1.150000 Total energy: -156.236086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.236086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.236086 (E_RNA) where: Base-Base interactions energy: -107.619 where: short stacking energy: -46.143 Base-Backbone interact. energy: -0.369 local terms energy: -48.248013 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -9.342 flat angles P-C4'-P energy: 0.809 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: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -110.968203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.968203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.968203 (E_RNA) where: Base-Base interactions energy: -44.655 where: short stacking energy: -44.087 Base-Backbone interact. energy: -0.475 local terms energy: -65.837858 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -10.555 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -93.384464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.384464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.384464 (E_RNA) where: Base-Base interactions energy: -39.106 where: short stacking energy: -28.406 Base-Backbone interact. energy: -0.129 local terms energy: -54.149929 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -7.329 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -85.607688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.607688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.607688 (E_RNA) where: Base-Base interactions energy: -37.364 where: short stacking energy: -31.830 Base-Backbone interact. energy: -0.216 local terms energy: -48.027658 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -77.163066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.163066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.163066 (E_RNA) where: Base-Base interactions energy: -30.938 where: short stacking energy: -26.531 Base-Backbone interact. energy: 2.044 local terms energy: -48.268898 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -230.366075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.366075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.366075 (E_RNA) where: Base-Base interactions energy: -145.000 where: short stacking energy: -66.430 Base-Backbone interact. energy: -0.078 local terms energy: -85.287760 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -20.605 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -230.896255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.896255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.896255 (E_RNA) where: Base-Base interactions energy: -143.894 where: short stacking energy: -63.461 Base-Backbone interact. energy: -0.069 local terms energy: -86.932939 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -195.622902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.622902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.622902 (E_RNA) where: Base-Base interactions energy: -118.955 where: short stacking energy: -55.005 Base-Backbone interact. energy: -2.126 local terms energy: -74.541805 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -227.559128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.559128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.559128 (E_RNA) where: Base-Base interactions energy: -144.459 where: short stacking energy: -65.070 Base-Backbone interact. energy: -0.119 local terms energy: -82.980654 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.000 (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: 232 Temperature: 1.100000 Total energy: -195.302013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.302013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.302013 (E_RNA) where: Base-Base interactions energy: -118.034 where: short stacking energy: -53.091 Base-Backbone interact. energy: -1.797 local terms energy: -75.470165 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.000 (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: 232 Temperature: 1.150000 Total energy: -161.727859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.727859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.727859 (E_RNA) where: Base-Base interactions energy: -98.912 where: short stacking energy: -40.348 Base-Backbone interact. energy: 0.579 local terms energy: -63.395239 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -93.201232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.201232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.201232 (E_RNA) where: Base-Base interactions energy: -39.160 where: short stacking energy: -37.252 Base-Backbone interact. energy: -0.134 local terms energy: -53.907279 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -91.653175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.653175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.653175 (E_RNA) where: Base-Base interactions energy: -41.548 where: short stacking energy: -20.323 Base-Backbone interact. energy: -0.201 local terms energy: -49.904288 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -89.453472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.453472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.453472 (E_RNA) where: Base-Base interactions energy: -42.822 where: short stacking energy: -27.970 Base-Backbone interact. energy: -0.933 local terms energy: -45.698299 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -12.079 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: 1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -78.141359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.141359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.141359 (E_RNA) where: Base-Base interactions energy: -18.467 where: short stacking energy: -20.067 Base-Backbone interact. energy: -0.987 local terms energy: -58.686989 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -235.252273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.252273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.252273 (E_RNA) where: Base-Base interactions energy: -150.845 where: short stacking energy: -64.931 Base-Backbone interact. energy: -0.038 local terms energy: -84.370205 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 0.950000 Total energy: -209.296678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.296678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.296678 (E_RNA) where: Base-Base interactions energy: -129.422 where: short stacking energy: -64.518 Base-Backbone interact. energy: -1.250 local terms energy: -78.625067 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -207.579783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.579783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.579783 (E_RNA) where: Base-Base interactions energy: -127.767 where: short stacking energy: -66.864 Base-Backbone interact. energy: -0.626 local terms energy: -79.187256 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.050000 Total energy: -186.331593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.331593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.331593 (E_RNA) where: Base-Base interactions energy: -116.140 where: short stacking energy: -59.131 Base-Backbone interact. energy: -0.194 local terms energy: -69.998339 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.100000 Total energy: -200.748781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.748781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.748781 (E_RNA) where: Base-Base interactions energy: -128.900 where: short stacking energy: -59.583 Base-Backbone interact. energy: -0.831 local terms energy: -71.018056 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -15.605 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -136.971040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.971040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.971040 (E_RNA) where: Base-Base interactions energy: -71.129 where: short stacking energy: -36.591 Base-Backbone interact. energy: -0.569 local terms energy: -65.272836 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -103.963166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.963166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.963166 (E_RNA) where: Base-Base interactions energy: -41.542 where: short stacking energy: -32.625 Base-Backbone interact. energy: 0.964 local terms energy: -63.384984 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -7.962 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -92.594858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.594858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.594858 (E_RNA) where: Base-Base interactions energy: -46.752 where: short stacking energy: -25.809 Base-Backbone interact. energy: 2.165 local terms energy: -48.008359 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -8.225 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: 0.976 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -82.743606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.743606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.743606 (E_RNA) where: Base-Base interactions energy: -33.352 where: short stacking energy: -21.210 Base-Backbone interact. energy: 0.741 local terms energy: -50.132812 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -78.978800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.978800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.978800 (E_RNA) where: Base-Base interactions energy: -19.251 where: short stacking energy: -19.251 Base-Backbone interact. energy: -0.047 local terms energy: -59.680991 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -238.468036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.468036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.468036 (E_RNA) where: Base-Base interactions energy: -153.791 where: short stacking energy: -66.691 Base-Backbone interact. energy: -0.001 local terms energy: -84.676118 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -206.480315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.480315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.480315 (E_RNA) where: Base-Base interactions energy: -128.617 where: short stacking energy: -59.536 Base-Backbone interact. energy: -0.025 local terms energy: -77.838030 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -15.496 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: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -204.133984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.133984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.133984 (E_RNA) where: Base-Base interactions energy: -127.376 where: short stacking energy: -60.255 Base-Backbone interact. energy: -0.768 local terms energy: -75.989691 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.000 (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: 234 Temperature: 1.050000 Total energy: -177.058759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.058759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.058759 (E_RNA) where: Base-Base interactions energy: -104.043 where: short stacking energy: -50.871 Base-Backbone interact. energy: -0.395 local terms energy: -72.621228 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 0.000 (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: 234 Temperature: 1.100000 Total energy: -172.911024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.911024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.911024 (E_RNA) where: Base-Base interactions energy: -113.030 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.010 local terms energy: -59.871399 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -147.746006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.746006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.746006 (E_RNA) where: Base-Base interactions energy: -76.507 where: short stacking energy: -48.933 Base-Backbone interact. energy: -0.111 local terms energy: -71.127865 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.000 (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: 234 Temperature: 1.200000 Total energy: -114.800665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.800665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.800665 (E_RNA) where: Base-Base interactions energy: -66.429 where: short stacking energy: -28.831 Base-Backbone interact. energy: 1.882 local terms energy: -50.253625 where: bonds (distance) C4'-P energy: -8.005 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -91.860114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.860114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.860114 (E_RNA) where: Base-Base interactions energy: -28.871 where: short stacking energy: -25.847 Base-Backbone interact. energy: -0.186 local terms energy: -62.803100 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -93.004406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.004406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.004406 (E_RNA) where: Base-Base interactions energy: -36.956 where: short stacking energy: -26.890 Base-Backbone interact. energy: -1.963 local terms energy: -54.085458 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -78.758292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.758292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.758292 (E_RNA) where: Base-Base interactions energy: -27.864 where: short stacking energy: -24.105 Base-Backbone interact. energy: -0.182 local terms energy: -50.712346 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -239.444348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.444348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.444348 (E_RNA) where: Base-Base interactions energy: -159.413 where: short stacking energy: -68.379 Base-Backbone interact. energy: -0.005 local terms energy: -80.026014 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -207.543287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.543287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.543287 (E_RNA) where: Base-Base interactions energy: -123.286 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.075 local terms energy: -84.182182 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -218.747851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.747851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.747851 (E_RNA) where: Base-Base interactions energy: -145.767 where: short stacking energy: -59.832 Base-Backbone interact. energy: -0.176 local terms energy: -72.804412 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -184.497546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.497546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.497546 (E_RNA) where: Base-Base interactions energy: -113.614 where: short stacking energy: -47.817 Base-Backbone interact. energy: -0.510 local terms energy: -70.373615 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 1.100000 Total energy: -188.376434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.376434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.376434 (E_RNA) where: Base-Base interactions energy: -113.399 where: short stacking energy: -63.903 Base-Backbone interact. energy: -0.095 local terms energy: -74.882175 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -132.094437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.094437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.094437 (E_RNA) where: Base-Base interactions energy: -65.618 where: short stacking energy: -23.917 Base-Backbone interact. energy: -0.306 local terms energy: -66.170065 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -139.937557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.937557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.937557 (E_RNA) where: Base-Base interactions energy: -79.748 where: short stacking energy: -33.643 Base-Backbone interact. energy: 0.547 local terms energy: -60.736345 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -93.041161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.041161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.041161 (E_RNA) where: Base-Base interactions energy: -38.195 where: short stacking energy: -29.405 Base-Backbone interact. energy: -0.167 local terms energy: -54.679346 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -80.181365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.181365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.181365 (E_RNA) where: Base-Base interactions energy: -26.409 where: short stacking energy: -15.842 Base-Backbone interact. energy: -0.123 local terms energy: -53.649334 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: 3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -79.605974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.605974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.605974 (E_RNA) where: Base-Base interactions energy: -24.013 where: short stacking energy: -21.736 Base-Backbone interact. energy: -0.013 local terms energy: -55.580097 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -241.653880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.653880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.653880 (E_RNA) where: Base-Base interactions energy: -163.205 where: short stacking energy: -73.624 Base-Backbone interact. energy: -0.055 local terms energy: -78.393994 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -229.777253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.777253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.777253 (E_RNA) where: Base-Base interactions energy: -154.357 where: short stacking energy: -63.624 Base-Backbone interact. energy: 0.775 local terms energy: -76.194879 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -225.873407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.873407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.873407 (E_RNA) where: Base-Base interactions energy: -149.281 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.064 local terms energy: -76.528176 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -10.590 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -186.152326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.152326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.152326 (E_RNA) where: Base-Base interactions energy: -116.093 where: short stacking energy: -58.485 Base-Backbone interact. energy: -0.072 local terms energy: -69.987247 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -9.479 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 1.100000 Total energy: -190.412614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.412614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.412614 (E_RNA) where: Base-Base interactions energy: -124.396 where: short stacking energy: -52.969 Base-Backbone interact. energy: -0.015 local terms energy: -66.001398 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 1.150000 Total energy: -108.181082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.181082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.181082 (E_RNA) where: Base-Base interactions energy: -47.205 where: short stacking energy: -38.630 Base-Backbone interact. energy: -0.281 local terms energy: -60.694756 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -8.777 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -127.188500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.188500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.188500 (E_RNA) where: Base-Base interactions energy: -66.855 where: short stacking energy: -34.472 Base-Backbone interact. energy: -0.188 local terms energy: -60.144959 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -105.657403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.657403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.657403 (E_RNA) where: Base-Base interactions energy: -54.497 where: short stacking energy: -28.395 Base-Backbone interact. energy: 1.257 local terms energy: -52.417100 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -93.302897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.302897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.302897 (E_RNA) where: Base-Base interactions energy: -46.478 where: short stacking energy: -28.812 Base-Backbone interact. energy: -0.065 local terms energy: -46.760050 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -8.453 flat angles C4'-P-C4' energy: -9.415 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -84.101996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.101996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.101996 (E_RNA) where: Base-Base interactions energy: -36.093 where: short stacking energy: -29.564 Base-Backbone interact. energy: 0.005 local terms energy: -48.014602 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -3.035 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -236.064381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.064381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.064381 (E_RNA) where: Base-Base interactions energy: -155.948 where: short stacking energy: -70.555 Base-Backbone interact. energy: -0.014 local terms energy: -80.102356 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -230.120051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.120051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.120051 (E_RNA) where: Base-Base interactions energy: -155.626 where: short stacking energy: -63.317 Base-Backbone interact. energy: -0.018 local terms energy: -74.475805 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.000000 Total energy: -223.971253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.971253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.971253 (E_RNA) where: Base-Base interactions energy: -146.262 where: short stacking energy: -71.954 Base-Backbone interact. energy: -0.019 local terms energy: -77.690123 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -21.824 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -198.112299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.112299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.112299 (E_RNA) where: Base-Base interactions energy: -125.177 where: short stacking energy: -64.139 Base-Backbone interact. energy: -0.047 local terms energy: -72.888737 where: bonds (distance) C4'-P energy: -9.686 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 1.100000 Total energy: -161.469304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.469304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.469304 (E_RNA) where: Base-Base interactions energy: -97.604 where: short stacking energy: -46.631 Base-Backbone interact. energy: -0.433 local terms energy: -63.431655 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -15.408 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -115.753132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.753132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.753132 (E_RNA) where: Base-Base interactions energy: -55.297 where: short stacking energy: -42.141 Base-Backbone interact. energy: -0.127 local terms energy: -60.329496 where: bonds (distance) C4'-P energy: -9.215 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -100.864729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.864729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.864729 (E_RNA) where: Base-Base interactions energy: -45.312 where: short stacking energy: -45.312 Base-Backbone interact. energy: 0.027 local terms energy: -55.579634 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -9.728 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -87.223862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.223862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.223862 (E_RNA) where: Base-Base interactions energy: -30.671 where: short stacking energy: -27.239 Base-Backbone interact. energy: 0.233 local terms energy: -56.785996 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -101.728687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.728687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.728687 (E_RNA) where: Base-Base interactions energy: -49.150 where: short stacking energy: -32.234 Base-Backbone interact. energy: -0.270 local terms energy: -52.309399 where: bonds (distance) C4'-P energy: -7.996 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -84.354761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.354761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.354761 (E_RNA) where: Base-Base interactions energy: -31.230 where: short stacking energy: -28.760 Base-Backbone interact. energy: -0.004 local terms energy: -53.120249 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -3.242 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -234.342295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.342295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.342295 (E_RNA) where: Base-Base interactions energy: -146.815 where: short stacking energy: -68.033 Base-Backbone interact. energy: -0.249 local terms energy: -87.278922 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -231.032588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.032588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.032588 (E_RNA) where: Base-Base interactions energy: -151.439 where: short stacking energy: -65.928 Base-Backbone interact. energy: -1.073 local terms energy: -78.520366 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -228.229320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.229320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.229320 (E_RNA) where: Base-Base interactions energy: -144.277 where: short stacking energy: -69.367 Base-Backbone interact. energy: -0.774 local terms energy: -83.178717 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.050000 Total energy: -216.736454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.736454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.736454 (E_RNA) where: Base-Base interactions energy: -134.404 where: short stacking energy: -59.274 Base-Backbone interact. energy: 1.221 local terms energy: -83.554164 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -163.130846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.130846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.130846 (E_RNA) where: Base-Base interactions energy: -88.272 where: short stacking energy: -47.762 Base-Backbone interact. energy: -0.976 local terms energy: -73.882606 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.150000 Total energy: -95.809576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.809576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.809576 (E_RNA) where: Base-Base interactions energy: -41.108 where: short stacking energy: -36.267 Base-Backbone interact. energy: -0.294 local terms energy: -54.407815 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -82.711255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.711255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.711255 (E_RNA) where: Base-Base interactions energy: -33.031 where: short stacking energy: -24.385 Base-Backbone interact. energy: -0.305 local terms energy: -49.375649 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: 1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -107.724604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.724604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.724604 (E_RNA) where: Base-Base interactions energy: -40.823 where: short stacking energy: -39.951 Base-Backbone interact. energy: -0.104 local terms energy: -66.797159 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -11.175 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: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -86.464746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.464746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.464746 (E_RNA) where: Base-Base interactions energy: -36.736 where: short stacking energy: -36.736 Base-Backbone interact. energy: -0.229 local terms energy: -49.500248 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -4.093 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -4.962 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: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -95.096484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.096484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.096484 (E_RNA) where: Base-Base interactions energy: -34.771 where: short stacking energy: -33.662 Base-Backbone interact. energy: 0.145 local terms energy: -60.470554 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -232.023067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.023067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.023067 (E_RNA) where: Base-Base interactions energy: -153.529 where: short stacking energy: -63.971 Base-Backbone interact. energy: -0.162 local terms energy: -78.331740 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 0.950000 Total energy: -213.355436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.355436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.355436 (E_RNA) where: Base-Base interactions energy: -136.040 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.025 local terms energy: -77.289850 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -19.942 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: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -226.010184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.010184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.010184 (E_RNA) where: Base-Base interactions energy: -148.437 where: short stacking energy: -75.393 Base-Backbone interact. energy: -0.335 local terms energy: -77.237816 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.050000 Total energy: -220.531848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.531848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.531848 (E_RNA) where: Base-Base interactions energy: -138.975 where: short stacking energy: -65.583 Base-Backbone interact. energy: -0.018 local terms energy: -81.538837 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.100000 Total energy: -191.694532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.694532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.694532 (E_RNA) where: Base-Base interactions energy: -126.043 where: short stacking energy: -58.321 Base-Backbone interact. energy: -0.112 local terms energy: -65.539221 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -16.007 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: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -144.046293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.046293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.046293 (E_RNA) where: Base-Base interactions energy: -88.576 where: short stacking energy: -49.329 Base-Backbone interact. energy: -0.241 local terms energy: -55.229516 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -92.763278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.763278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.763278 (E_RNA) where: Base-Base interactions energy: -34.485 where: short stacking energy: -34.485 Base-Backbone interact. energy: -0.030 local terms energy: -58.247663 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -91.679600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.679600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.679600 (E_RNA) where: Base-Base interactions energy: -40.729 where: short stacking energy: -30.918 Base-Backbone interact. energy: 0.707 local terms energy: -51.657460 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -87.124215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.124215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.124215 (E_RNA) where: Base-Base interactions energy: -32.524 where: short stacking energy: -26.960 Base-Backbone interact. energy: -0.089 local terms energy: -54.511623 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -77.260166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.260166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.260166 (E_RNA) where: Base-Base interactions energy: -23.021 where: short stacking energy: -23.021 Base-Backbone interact. energy: 2.209 local terms energy: -56.448202 where: bonds (distance) C4'-P energy: -8.411 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -237.608339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.608339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.608339 (E_RNA) where: Base-Base interactions energy: -154.528 where: short stacking energy: -68.628 Base-Backbone interact. energy: 0.987 local terms energy: -84.067634 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -22.501 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -221.144503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.144503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.144503 (E_RNA) where: Base-Base interactions energy: -148.301 where: short stacking energy: -63.812 Base-Backbone interact. energy: -0.057 local terms energy: -72.786144 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 1.000000 Total energy: -219.786612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.786612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.786612 (E_RNA) where: Base-Base interactions energy: -146.855 where: short stacking energy: -69.383 Base-Backbone interact. energy: -0.281 local terms energy: -72.650695 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -3.535 tors. eta vs tors. theta energy: -18.916 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -211.155202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.155202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.155202 (E_RNA) where: Base-Base interactions energy: -135.676 where: short stacking energy: -65.289 Base-Backbone interact. energy: -0.000 local terms energy: -75.478859 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 1.100000 Total energy: -222.579282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.579282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.579282 (E_RNA) where: Base-Base interactions energy: -148.135 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.073 local terms energy: -74.371531 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -106.355868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.355868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.355868 (E_RNA) where: Base-Base interactions energy: -44.701 where: short stacking energy: -23.985 Base-Backbone interact. energy: -0.759 local terms energy: -60.896071 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -97.020378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.020378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.020378 (E_RNA) where: Base-Base interactions energy: -37.254 where: short stacking energy: -37.254 Base-Backbone interact. energy: -0.180 local terms energy: -59.586319 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -93.731983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.731983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.731983 (E_RNA) where: Base-Base interactions energy: -28.302 where: short stacking energy: -25.596 Base-Backbone interact. energy: -0.033 local terms energy: -65.396461 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -90.470705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.470705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.470705 (E_RNA) where: Base-Base interactions energy: -37.098 where: short stacking energy: -23.641 Base-Backbone interact. energy: -0.196 local terms energy: -53.176800 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -76.329784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.329784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.329784 (E_RNA) where: Base-Base interactions energy: -24.099 where: short stacking energy: -24.099 Base-Backbone interact. energy: -0.278 local terms energy: -51.952839 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: 0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -238.178009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.178009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.178009 (E_RNA) where: Base-Base interactions energy: -155.398 where: short stacking energy: -74.521 Base-Backbone interact. energy: -0.096 local terms energy: -82.683918 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 0.950000 Total energy: -229.298143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.298143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.298143 (E_RNA) where: Base-Base interactions energy: -143.626 where: short stacking energy: -69.987 Base-Backbone interact. energy: 0.960 local terms energy: -86.631772 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -211.252285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.252285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.252285 (E_RNA) where: Base-Base interactions energy: -138.772 where: short stacking energy: -71.432 Base-Backbone interact. energy: -0.061 local terms energy: -72.419525 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -224.484329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.484329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.484329 (E_RNA) where: Base-Base interactions energy: -145.932 where: short stacking energy: -65.198 Base-Backbone interact. energy: -0.576 local terms energy: -77.976653 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 1.100000 Total energy: -207.119295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.119295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.119295 (E_RNA) where: Base-Base interactions energy: -138.195 where: short stacking energy: -64.120 Base-Backbone interact. energy: -0.074 local terms energy: -68.850666 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -21.277 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: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -141.199913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.199913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.199913 (E_RNA) where: Base-Base interactions energy: -79.089 where: short stacking energy: -45.115 Base-Backbone interact. energy: -0.304 local terms energy: -61.806478 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -10.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -103.014996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.014996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.014996 (E_RNA) where: Base-Base interactions energy: -45.654 where: short stacking energy: -26.458 Base-Backbone interact. energy: -0.587 local terms energy: -56.774790 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -5.427 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: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -87.737933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.737933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.737933 (E_RNA) where: Base-Base interactions energy: -37.335 where: short stacking energy: -32.142 Base-Backbone interact. energy: 0.399 local terms energy: -50.802400 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -87.880154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.880154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.880154 (E_RNA) where: Base-Base interactions energy: -36.336 where: short stacking energy: -24.706 Base-Backbone interact. energy: -0.346 local terms energy: -51.197551 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -89.140605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.140605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.140605 (E_RNA) where: Base-Base interactions energy: -41.005 where: short stacking energy: -36.000 Base-Backbone interact. energy: -0.124 local terms energy: -48.011033 where: bonds (distance) C4'-P energy: -9.641 bonds (distance) P-C4' energy: -9.977 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -236.675162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.675162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.675162 (E_RNA) where: Base-Base interactions energy: -154.398 where: short stacking energy: -69.451 Base-Backbone interact. energy: -0.060 local terms energy: -82.217043 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -10.535 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -231.671307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.671307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.671307 (E_RNA) where: Base-Base interactions energy: -152.099 where: short stacking energy: -64.703 Base-Backbone interact. energy: -0.084 local terms energy: -79.488269 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -224.983025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.983025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.983025 (E_RNA) where: Base-Base interactions energy: -150.066 where: short stacking energy: -67.889 Base-Backbone interact. energy: 0.346 local terms energy: -75.263259 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.050000 Total energy: -203.678108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.678108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.678108 (E_RNA) where: Base-Base interactions energy: -124.263 where: short stacking energy: -60.837 Base-Backbone interact. energy: -0.728 local terms energy: -78.687100 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.100000 Total energy: -205.276758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.276758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.276758 (E_RNA) where: Base-Base interactions energy: -134.729 where: short stacking energy: -55.429 Base-Backbone interact. energy: -0.016 local terms energy: -70.531421 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -149.928683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.928683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.928683 (E_RNA) where: Base-Base interactions energy: -86.792 where: short stacking energy: -36.718 Base-Backbone interact. energy: 0.091 local terms energy: -63.228021 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 1.200000 Total energy: -135.802749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.802749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.802749 (E_RNA) where: Base-Base interactions energy: -67.120 where: short stacking energy: -47.418 Base-Backbone interact. energy: -0.177 local terms energy: -68.505660 where: bonds (distance) C4'-P energy: -9.993 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -85.911719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.911719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.911719 (E_RNA) where: Base-Base interactions energy: -32.620 where: short stacking energy: -27.674 Base-Backbone interact. energy: -0.293 local terms energy: -52.998575 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -87.786316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.786316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.786316 (E_RNA) where: Base-Base interactions energy: -40.917 where: short stacking energy: -13.645 Base-Backbone interact. energy: -0.459 local terms energy: -46.409995 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -9.764 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -82.825480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.825480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.825480 (E_RNA) where: Base-Base interactions energy: -30.855 where: short stacking energy: -30.855 Base-Backbone interact. energy: -0.130 local terms energy: -51.840186 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -241.987779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.987779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.987779 (E_RNA) where: Base-Base interactions energy: -154.705 where: short stacking energy: -71.852 Base-Backbone interact. energy: -0.094 local terms energy: -87.189151 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -233.972805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.972805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.972805 (E_RNA) where: Base-Base interactions energy: -152.090 where: short stacking energy: -70.278 Base-Backbone interact. energy: 0.760 local terms energy: -82.643309 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -226.345635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.345635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.345635 (E_RNA) where: Base-Base interactions energy: -150.174 where: short stacking energy: -64.237 Base-Backbone interact. energy: -0.181 local terms energy: -75.990622 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -20.733 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -205.159829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.159829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.159829 (E_RNA) where: Base-Base interactions energy: -128.410 where: short stacking energy: -64.438 Base-Backbone interact. energy: -0.276 local terms energy: -76.473847 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -203.891757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.891757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.891757 (E_RNA) where: Base-Base interactions energy: -129.845 where: short stacking energy: -63.168 Base-Backbone interact. energy: -0.019 local terms energy: -74.027293 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -166.395994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.395994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.395994 (E_RNA) where: Base-Base interactions energy: -103.167 where: short stacking energy: -54.524 Base-Backbone interact. energy: 0.644 local terms energy: -63.873147 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.200000 Total energy: -94.244795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.244795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.244795 (E_RNA) where: Base-Base interactions energy: -35.627 where: short stacking energy: -35.627 Base-Backbone interact. energy: 4.537 local terms energy: -63.155192 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -92.855336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.855336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.855336 (E_RNA) where: Base-Base interactions energy: -31.865 where: short stacking energy: -25.508 Base-Backbone interact. energy: -0.322 local terms energy: -60.668094 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -81.073652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.073652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.073652 (E_RNA) where: Base-Base interactions energy: -28.202 where: short stacking energy: -16.686 Base-Backbone interact. energy: -1.199 local terms energy: -51.673231 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: 0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -88.632402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.632402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.632402 (E_RNA) where: Base-Base interactions energy: -31.770 where: short stacking energy: -31.770 Base-Backbone interact. energy: -0.072 local terms energy: -56.789502 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -239.567111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.567111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.567111 (E_RNA) where: Base-Base interactions energy: -155.913 where: short stacking energy: -66.984 Base-Backbone interact. energy: -0.103 local terms energy: -83.551442 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 0.950000 Total energy: -229.151536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.151536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.151536 (E_RNA) where: Base-Base interactions energy: -145.294 where: short stacking energy: -62.833 Base-Backbone interact. energy: -0.027 local terms energy: -83.830747 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -224.180441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.180441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.180441 (E_RNA) where: Base-Base interactions energy: -145.706 where: short stacking energy: -68.504 Base-Backbone interact. energy: -0.083 local terms energy: -78.391643 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 1.050000 Total energy: -207.449571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.449571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.449571 (E_RNA) where: Base-Base interactions energy: -133.490 where: short stacking energy: -65.169 Base-Backbone interact. energy: -0.017 local terms energy: -73.942697 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -212.439765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.439765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.439765 (E_RNA) where: Base-Base interactions energy: -130.417 where: short stacking energy: -57.605 Base-Backbone interact. energy: -0.221 local terms energy: -81.801913 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -164.883346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.883346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.883346 (E_RNA) where: Base-Base interactions energy: -96.968 where: short stacking energy: -44.753 Base-Backbone interact. energy: -1.038 local terms energy: -66.877444 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -11.224 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: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -92.631018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.631018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.631018 (E_RNA) where: Base-Base interactions energy: -38.652 where: short stacking energy: -24.890 Base-Backbone interact. energy: -0.001 local terms energy: -53.978340 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -83.173728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.173728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.173728 (E_RNA) where: Base-Base interactions energy: -28.576 where: short stacking energy: -25.011 Base-Backbone interact. energy: -0.249 local terms energy: -54.349487 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: 1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -132.786328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.786328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.786328 (E_RNA) where: Base-Base interactions energy: -85.009 where: short stacking energy: -41.093 Base-Backbone interact. energy: -0.145 local terms energy: -47.632342 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -3.638 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -100.832349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.832349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.832349 (E_RNA) where: Base-Base interactions energy: -36.099 where: short stacking energy: -28.105 Base-Backbone interact. energy: -0.236 local terms energy: -64.497789 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -6.394 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -243.128623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.128623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.128623 (E_RNA) where: Base-Base interactions energy: -157.359 where: short stacking energy: -74.826 Base-Backbone interact. energy: -0.000 local terms energy: -85.768841 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -214.375263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.375263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.375263 (E_RNA) where: Base-Base interactions energy: -135.194 where: short stacking energy: -57.595 Base-Backbone interact. energy: 0.808 local terms energy: -79.989319 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -228.444858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.444858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.444858 (E_RNA) where: Base-Base interactions energy: -144.249 where: short stacking energy: -61.815 Base-Backbone interact. energy: -0.645 local terms energy: -83.550091 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 1.050000 Total energy: -203.723843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.723843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.723843 (E_RNA) where: Base-Base interactions energy: -132.091 where: short stacking energy: -62.487 Base-Backbone interact. energy: -0.003 local terms energy: -71.629490 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -16.195 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: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -203.123215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.123215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.123215 (E_RNA) where: Base-Base interactions energy: -124.636 where: short stacking energy: -58.643 Base-Backbone interact. energy: -0.010 local terms energy: -78.477288 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -157.303224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.303224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.303224 (E_RNA) where: Base-Base interactions energy: -104.723 where: short stacking energy: -35.393 Base-Backbone interact. energy: -0.604 local terms energy: -51.975756 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 1.200000 Total energy: -99.747736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.747736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.747736 (E_RNA) where: Base-Base interactions energy: -44.940 where: short stacking energy: -26.999 Base-Backbone interact. energy: -0.138 local terms energy: -54.669738 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -146.413207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.413207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.413207 (E_RNA) where: Base-Base interactions energy: -88.178 where: short stacking energy: -31.809 Base-Backbone interact. energy: -0.908 local terms energy: -57.326741 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -1.871 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -87.443378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.443378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.443378 (E_RNA) where: Base-Base interactions energy: -31.494 where: short stacking energy: -21.366 Base-Backbone interact. energy: -0.625 local terms energy: -55.324852 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -86.926338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.926338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.926338 (E_RNA) where: Base-Base interactions energy: -32.486 where: short stacking energy: -32.486 Base-Backbone interact. energy: -0.141 local terms energy: -54.298680 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -241.346969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.346969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.346969 (E_RNA) where: Base-Base interactions energy: -158.033 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.092 local terms energy: -83.222070 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.000 (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: 246 Temperature: 0.950000 Total energy: -226.193354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.193354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.193354 (E_RNA) where: Base-Base interactions energy: -147.303 where: short stacking energy: -64.193 Base-Backbone interact. energy: -0.006 local terms energy: -78.884234 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -25.398 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: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -224.010116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.010116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.010116 (E_RNA) where: Base-Base interactions energy: -153.933 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.067 local terms energy: -70.010481 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -218.563829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.563829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.563829 (E_RNA) where: Base-Base interactions energy: -145.329 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.002 local terms energy: -73.232180 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -18.758 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: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -202.683285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.683285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.683285 (E_RNA) where: Base-Base interactions energy: -128.106 where: short stacking energy: -57.232 Base-Backbone interact. energy: -0.437 local terms energy: -74.139988 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -132.850996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.850996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.850996 (E_RNA) where: Base-Base interactions energy: -77.137 where: short stacking energy: -36.975 Base-Backbone interact. energy: 1.475 local terms energy: -57.188770 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -6.546 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -123.433098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.433098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.433098 (E_RNA) where: Base-Base interactions energy: -61.996 where: short stacking energy: -28.671 Base-Backbone interact. energy: -0.524 local terms energy: -60.912899 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -10.255 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -85.850108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.850108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.850108 (E_RNA) where: Base-Base interactions energy: -31.755 where: short stacking energy: -26.551 Base-Backbone interact. energy: -0.194 local terms energy: -53.900548 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -82.952488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.952488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.952488 (E_RNA) where: Base-Base interactions energy: -31.839 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.039 local terms energy: -51.073941 where: bonds (distance) C4'-P energy: -7.272 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -75.248967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.248967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.248967 (E_RNA) where: Base-Base interactions energy: -31.652 where: short stacking energy: -18.400 Base-Backbone interact. energy: -0.550 local terms energy: -43.047604 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: 1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -232.594851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.594851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.594851 (E_RNA) where: Base-Base interactions energy: -148.503 where: short stacking energy: -67.564 Base-Backbone interact. energy: -1.107 local terms energy: -82.984841 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 0.950000 Total energy: -234.813967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.813967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.813967 (E_RNA) where: Base-Base interactions energy: -152.243 where: short stacking energy: -72.412 Base-Backbone interact. energy: -0.078 local terms energy: -82.492969 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 1.000000 Total energy: -221.478823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.478823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.478823 (E_RNA) where: Base-Base interactions energy: -148.296 where: short stacking energy: -56.454 Base-Backbone interact. energy: -0.026 local terms energy: -73.157708 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -3.388 tors. eta vs tors. theta energy: -18.700 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: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -207.298549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.298549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.298549 (E_RNA) where: Base-Base interactions energy: -138.789 where: short stacking energy: -57.648 Base-Backbone interact. energy: -0.026 local terms energy: -68.482963 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -2.762 tors. eta vs tors. theta energy: -18.868 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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -209.775535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.775535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.775535 (E_RNA) where: Base-Base interactions energy: -132.483 where: short stacking energy: -60.015 Base-Backbone interact. energy: -0.013 local terms energy: -77.279167 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -22.543 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -107.285076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.285076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.285076 (E_RNA) where: Base-Base interactions energy: -45.806 where: short stacking energy: -30.515 Base-Backbone interact. energy: -0.248 local terms energy: -61.231240 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -151.372119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.372119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.372119 (E_RNA) where: Base-Base interactions energy: -88.455 where: short stacking energy: -37.701 Base-Backbone interact. energy: -0.376 local terms energy: -62.541404 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -84.733699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.733699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.733699 (E_RNA) where: Base-Base interactions energy: -38.715 where: short stacking energy: -23.363 Base-Backbone interact. energy: 0.470 local terms energy: -46.488625 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -7.572 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -84.064947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.064947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.064947 (E_RNA) where: Base-Base interactions energy: -42.693 where: short stacking energy: -22.850 Base-Backbone interact. energy: -0.455 local terms energy: -40.917177 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -2.164 tors. eta vs tors. theta energy: 0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -84.011188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.011188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.011188 (E_RNA) where: Base-Base interactions energy: -27.433 where: short stacking energy: -22.997 Base-Backbone interact. energy: -0.259 local terms energy: -56.318712 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -237.588951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.588951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.588951 (E_RNA) where: Base-Base interactions energy: -157.075 where: short stacking energy: -66.750 Base-Backbone interact. energy: -0.002 local terms energy: -80.512350 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 0.950000 Total energy: -230.260655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.260655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.260655 (E_RNA) where: Base-Base interactions energy: -151.909 where: short stacking energy: -58.925 Base-Backbone interact. energy: -0.453 local terms energy: -77.898321 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 1.000000 Total energy: -216.924522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.924522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.924522 (E_RNA) where: Base-Base interactions energy: -132.041 where: short stacking energy: -68.048 Base-Backbone interact. energy: -2.193 local terms energy: -82.689593 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -218.510896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.510896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.510896 (E_RNA) where: Base-Base interactions energy: -140.952 where: short stacking energy: -70.449 Base-Backbone interact. energy: -0.003 local terms energy: -77.555995 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -223.292478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.292478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.292478 (E_RNA) where: Base-Base interactions energy: -143.225 where: short stacking energy: -66.007 Base-Backbone interact. energy: -0.074 local terms energy: -79.993018 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -21.473 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: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -125.048118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.048118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.048118 (E_RNA) where: Base-Base interactions energy: -57.133 where: short stacking energy: -31.899 Base-Backbone interact. energy: -0.045 local terms energy: -67.869834 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -156.380825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.380825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.380825 (E_RNA) where: Base-Base interactions energy: -91.120 where: short stacking energy: -35.566 Base-Backbone interact. energy: -0.210 local terms energy: -65.050475 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -103.283954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.283954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.283954 (E_RNA) where: Base-Base interactions energy: -55.526 where: short stacking energy: -30.305 Base-Backbone interact. energy: -2.006 local terms energy: -45.751418 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -4.189 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -89.544352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.544352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.544352 (E_RNA) where: Base-Base interactions energy: -35.436 where: short stacking energy: -30.116 Base-Backbone interact. energy: 1.198 local terms energy: -55.306483 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -82.608956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.608956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.608956 (E_RNA) where: Base-Base interactions energy: -29.634 where: short stacking energy: -26.680 Base-Backbone interact. energy: -0.170 local terms energy: -52.805317 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -9.293 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -235.206388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.206388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.206388 (E_RNA) where: Base-Base interactions energy: -154.024 where: short stacking energy: -66.607 Base-Backbone interact. energy: -0.002 local terms energy: -81.180221 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.000 (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: 249 Temperature: 0.950000 Total energy: -218.063113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.063113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.063113 (E_RNA) where: Base-Base interactions energy: -137.951 where: short stacking energy: -70.872 Base-Backbone interact. energy: -0.003 local terms energy: -80.109402 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (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: 249 Temperature: 1.000000 Total energy: -227.674231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.674231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.674231 (E_RNA) where: Base-Base interactions energy: -153.817 where: short stacking energy: -65.684 Base-Backbone interact. energy: -0.006 local terms energy: -73.850730 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -216.680345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.680345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.680345 (E_RNA) where: Base-Base interactions energy: -135.284 where: short stacking energy: -65.971 Base-Backbone interact. energy: -0.070 local terms energy: -81.325889 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -215.279174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.279174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.279174 (E_RNA) where: Base-Base interactions energy: -138.488 where: short stacking energy: -64.672 Base-Backbone interact. energy: -0.115 local terms energy: -76.675708 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (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: 249 Temperature: 1.150000 Total energy: -203.071772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.071772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.071772 (E_RNA) where: Base-Base interactions energy: -119.387 where: short stacking energy: -54.975 Base-Backbone interact. energy: -0.000 local terms energy: -83.685007 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -138.372107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.372107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.372107 (E_RNA) where: Base-Base interactions energy: -76.410 where: short stacking energy: -45.840 Base-Backbone interact. energy: -0.382 local terms energy: -61.579426 where: bonds (distance) C4'-P energy: -8.378 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -105.976652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.976652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.976652 (E_RNA) where: Base-Base interactions energy: -51.112 where: short stacking energy: -27.812 Base-Backbone interact. energy: -0.079 local terms energy: -54.785386 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -10.445 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -86.781643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.781643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.781643 (E_RNA) where: Base-Base interactions energy: -38.849 where: short stacking energy: -25.968 Base-Backbone interact. energy: -0.085 local terms energy: -47.847418 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -85.115230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.115230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.115230 (E_RNA) where: Base-Base interactions energy: -34.253 where: short stacking energy: -33.849 Base-Backbone interact. energy: -0.058 local terms energy: -50.803393 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -238.353829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.353829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.353829 (E_RNA) where: Base-Base interactions energy: -161.360 where: short stacking energy: -68.981 Base-Backbone interact. energy: -0.248 local terms energy: -76.745635 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -202.319879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.319879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.319879 (E_RNA) where: Base-Base interactions energy: -134.718 where: short stacking energy: -56.441 Base-Backbone interact. energy: -0.034 local terms energy: -67.567610 where: bonds (distance) C4'-P energy: -8.696 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.000000 Total energy: -208.459625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.459625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.459625 (E_RNA) where: Base-Base interactions energy: -127.119 where: short stacking energy: -69.345 Base-Backbone interact. energy: 0.723 local terms energy: -82.063556 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -199.352425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.352425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.352425 (E_RNA) where: Base-Base interactions energy: -125.941 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.276 local terms energy: -73.135365 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -10.722 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.100000 Total energy: -195.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.617146 (E_RNA) where: Base-Base interactions energy: -124.718 where: short stacking energy: -58.726 Base-Backbone interact. energy: 0.030 local terms energy: -70.928941 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.150000 Total energy: -207.790521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.790521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.790521 (E_RNA) where: Base-Base interactions energy: -123.250 where: short stacking energy: -60.360 Base-Backbone interact. energy: -0.103 local terms energy: -84.437262 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -113.251287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.251287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.251287 (E_RNA) where: Base-Base interactions energy: -47.860 where: short stacking energy: -44.882 Base-Backbone interact. energy: -0.038 local terms energy: -65.353259 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -103.936908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.936908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.936908 (E_RNA) where: Base-Base interactions energy: -46.026 where: short stacking energy: -32.787 Base-Backbone interact. energy: -0.108 local terms energy: -57.803442 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -75.773562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.773562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.773562 (E_RNA) where: Base-Base interactions energy: -26.679 where: short stacking energy: -22.635 Base-Backbone interact. energy: -0.255 local terms energy: -48.838870 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: 2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -93.507713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.507713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.507713 (E_RNA) where: Base-Base interactions energy: -34.775 where: short stacking energy: -31.489 Base-Backbone interact. energy: 1.155 local terms energy: -59.888520 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -7.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -234.812124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.812124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.812124 (E_RNA) where: Base-Base interactions energy: -150.257 where: short stacking energy: -65.810 Base-Backbone interact. energy: -0.173 local terms energy: -84.381418 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (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: 251 Temperature: 0.950000 Total energy: -228.226621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.226621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.226621 (E_RNA) where: Base-Base interactions energy: -156.357 where: short stacking energy: -66.498 Base-Backbone interact. energy: -0.359 local terms energy: -71.510205 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (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: 251 Temperature: 1.000000 Total energy: -199.606801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.606801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.606801 (E_RNA) where: Base-Base interactions energy: -130.285 where: short stacking energy: -58.868 Base-Backbone interact. energy: -0.010 local terms energy: -69.310967 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (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: 251 Temperature: 1.050000 Total energy: -210.162821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.162821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.162821 (E_RNA) where: Base-Base interactions energy: -133.727 where: short stacking energy: -61.102 Base-Backbone interact. energy: -0.135 local terms energy: -76.300531 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -189.393784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.393784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.393784 (E_RNA) where: Base-Base interactions energy: -109.735 where: short stacking energy: -54.251 Base-Backbone interact. energy: -0.005 local terms energy: -79.653758 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (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: 251 Temperature: 1.150000 Total energy: -219.910033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.910033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.910033 (E_RNA) where: Base-Base interactions energy: -145.636 where: short stacking energy: -69.279 Base-Backbone interact. energy: -0.036 local terms energy: -74.238014 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -98.013950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.013950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.013950 (E_RNA) where: Base-Base interactions energy: -57.378 where: short stacking energy: -32.229 Base-Backbone interact. energy: -0.078 local terms energy: -40.557337 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -8.106 flat angles P-C4'-P energy: -1.676 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -93.415637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.415637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.415637 (E_RNA) where: Base-Base interactions energy: -31.617 where: short stacking energy: -31.617 Base-Backbone interact. energy: -0.142 local terms energy: -61.657126 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -94.563135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.563135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.563135 (E_RNA) where: Base-Base interactions energy: -39.350 where: short stacking energy: -31.530 Base-Backbone interact. energy: -0.103 local terms energy: -55.110065 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -3.178 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -79.016507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.016507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.016507 (E_RNA) where: Base-Base interactions energy: -28.641 where: short stacking energy: -24.303 Base-Backbone interact. energy: -0.584 local terms energy: -49.791391 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: 0.815 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 0.900000 Total energy: -236.627556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.627556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.627556 (E_RNA) where: Base-Base interactions energy: -152.800 where: short stacking energy: -73.953 Base-Backbone interact. energy: -0.005 local terms energy: -83.822906 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -231.315992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.315992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.315992 (E_RNA) where: Base-Base interactions energy: -155.233 where: short stacking energy: -70.951 Base-Backbone interact. energy: 0.081 local terms energy: -76.164070 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -204.733573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.733573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.733573 (E_RNA) where: Base-Base interactions energy: -133.905 where: short stacking energy: -55.795 Base-Backbone interact. energy: -0.619 local terms energy: -70.209584 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.050000 Total energy: -187.818838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.818838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.818838 (E_RNA) where: Base-Base interactions energy: -117.667 where: short stacking energy: -55.110 Base-Backbone interact. energy: -0.302 local terms energy: -69.849458 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -223.468948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.468948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.468948 (E_RNA) where: Base-Base interactions energy: -142.500 where: short stacking energy: -65.364 Base-Backbone interact. energy: -0.003 local terms energy: -80.965823 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.150000 Total energy: -196.473480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.473480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.473480 (E_RNA) where: Base-Base interactions energy: -130.458 where: short stacking energy: -48.079 Base-Backbone interact. energy: -0.029 local terms energy: -65.986291 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -9.092 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -19.944 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: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -101.584806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.584806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.584806 (E_RNA) where: Base-Base interactions energy: -48.596 where: short stacking energy: -35.700 Base-Backbone interact. energy: -0.500 local terms energy: -52.488957 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -95.629473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.629473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.629473 (E_RNA) where: Base-Base interactions energy: -33.118 where: short stacking energy: -33.118 Base-Backbone interact. energy: -0.049 local terms energy: -62.462215 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -98.688836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.688836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.688836 (E_RNA) where: Base-Base interactions energy: -51.164 where: short stacking energy: -22.401 Base-Backbone interact. energy: -0.147 local terms energy: -47.378235 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -1.273 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -104.746929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.746929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.746929 (E_RNA) where: Base-Base interactions energy: -40.673 where: short stacking energy: -32.922 Base-Backbone interact. energy: -2.747 local terms energy: -61.327867 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 0.900000 Total energy: -234.930365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.930365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.930365 (E_RNA) where: Base-Base interactions energy: -149.003 where: short stacking energy: -77.349 Base-Backbone interact. energy: -0.019 local terms energy: -85.908513 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -228.458439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.458439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.458439 (E_RNA) where: Base-Base interactions energy: -147.232 where: short stacking energy: -60.094 Base-Backbone interact. energy: -0.107 local terms energy: -81.119428 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -222.638022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.638022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.638022 (E_RNA) where: Base-Base interactions energy: -138.766 where: short stacking energy: -66.359 Base-Backbone interact. energy: -0.082 local terms energy: -83.790477 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -224.812233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.812233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.812233 (E_RNA) where: Base-Base interactions energy: -146.796 where: short stacking energy: -65.550 Base-Backbone interact. energy: -0.006 local terms energy: -78.009813 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -19.792 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: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -188.549426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.549426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.549426 (E_RNA) where: Base-Base interactions energy: -112.357 where: short stacking energy: -54.878 Base-Backbone interact. energy: -0.713 local terms energy: -75.479094 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 1.150000 Total energy: -195.792766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.792766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.792766 (E_RNA) where: Base-Base interactions energy: -124.172 where: short stacking energy: -62.170 Base-Backbone interact. energy: -0.297 local terms energy: -71.324176 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -18.700 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -108.073434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.073434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.073434 (E_RNA) where: Base-Base interactions energy: -49.004 where: short stacking energy: -41.211 Base-Backbone interact. energy: -0.488 local terms energy: -58.581275 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -89.811012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.811012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.811012 (E_RNA) where: Base-Base interactions energy: -39.284 where: short stacking energy: -39.136 Base-Backbone interact. energy: -0.031 local terms energy: -50.496758 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -100.503149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.503149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.503149 (E_RNA) where: Base-Base interactions energy: -51.344 where: short stacking energy: -28.125 Base-Backbone interact. energy: -0.937 local terms energy: -48.222246 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -86.152216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.152216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.152216 (E_RNA) where: Base-Base interactions energy: -47.421 where: short stacking energy: -30.221 Base-Backbone interact. energy: 1.142 local terms energy: -39.873347 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -7.994 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: 1.854 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: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -234.109736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.109736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.109736 (E_RNA) where: Base-Base interactions energy: -149.130 where: short stacking energy: -67.607 Base-Backbone interact. energy: -0.031 local terms energy: -84.947920 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -228.144094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.144094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.144094 (E_RNA) where: Base-Base interactions energy: -146.432 where: short stacking energy: -69.331 Base-Backbone interact. energy: -0.001 local terms energy: -81.711725 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -226.047341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.047341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.047341 (E_RNA) where: Base-Base interactions energy: -150.278 where: short stacking energy: -68.964 Base-Backbone interact. energy: -0.043 local terms energy: -75.726525 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -210.894286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.894286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.894286 (E_RNA) where: Base-Base interactions energy: -130.014 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.250 local terms energy: -80.630555 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 1.100000 Total energy: -193.456373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.456373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.456373 (E_RNA) where: Base-Base interactions energy: -132.038 where: short stacking energy: -56.464 Base-Backbone interact. energy: -0.067 local terms energy: -61.350989 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -9.266 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -200.191522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.191522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.191522 (E_RNA) where: Base-Base interactions energy: -123.531 where: short stacking energy: -58.384 Base-Backbone interact. energy: -0.716 local terms energy: -75.944911 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -98.290478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.290478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.290478 (E_RNA) where: Base-Base interactions energy: -41.333 where: short stacking energy: -26.364 Base-Backbone interact. energy: -0.225 local terms energy: -56.731863 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -102.041193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.041193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.041193 (E_RNA) where: Base-Base interactions energy: -44.560 where: short stacking energy: -31.435 Base-Backbone interact. energy: -0.673 local terms energy: -56.809167 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -3.597 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -76.523326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.523326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.523326 (E_RNA) where: Base-Base interactions energy: -29.459 where: short stacking energy: -22.411 Base-Backbone interact. energy: 0.018 local terms energy: -47.081898 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -94.885389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.885389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.885389 (E_RNA) where: Base-Base interactions energy: -42.343 where: short stacking energy: -23.467 Base-Backbone interact. energy: -1.305 local terms energy: -51.237474 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -10.045 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -240.148613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.148613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.148613 (E_RNA) where: Base-Base interactions energy: -161.520 where: short stacking energy: -70.993 Base-Backbone interact. energy: -0.037 local terms energy: -78.591310 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -234.373676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.373676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.373676 (E_RNA) where: Base-Base interactions energy: -150.359 where: short stacking energy: -65.806 Base-Backbone interact. energy: -0.743 local terms energy: -83.271696 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -223.487028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.487028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.487028 (E_RNA) where: Base-Base interactions energy: -144.907 where: short stacking energy: -62.986 Base-Backbone interact. energy: -0.032 local terms energy: -78.548067 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -21.447 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: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -192.144222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.144222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.144222 (E_RNA) where: Base-Base interactions energy: -119.975 where: short stacking energy: -55.798 Base-Backbone interact. energy: -0.087 local terms energy: -72.082027 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -14.724 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -211.707670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.707670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.707670 (E_RNA) where: Base-Base interactions energy: -141.310 where: short stacking energy: -62.494 Base-Backbone interact. energy: -0.004 local terms energy: -70.394027 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -190.480169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.480169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.480169 (E_RNA) where: Base-Base interactions energy: -116.976 where: short stacking energy: -50.133 Base-Backbone interact. energy: -0.037 local terms energy: -73.467469 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -92.790749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.790749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.790749 (E_RNA) where: Base-Base interactions energy: -37.913 where: short stacking energy: -32.207 Base-Backbone interact. energy: -0.038 local terms energy: -54.839693 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -10.610 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -90.439185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.439185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.439185 (E_RNA) where: Base-Base interactions energy: -39.128 where: short stacking energy: -33.098 Base-Backbone interact. energy: -0.034 local terms energy: -51.276294 where: bonds (distance) C4'-P energy: -7.803 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -93.235383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.235383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.235383 (E_RNA) where: Base-Base interactions energy: -37.269 where: short stacking energy: -21.496 Base-Backbone interact. energy: 1.713 local terms energy: -57.679402 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: 1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -92.255258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.255258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.255258 (E_RNA) where: Base-Base interactions energy: -41.884 where: short stacking energy: -31.943 Base-Backbone interact. energy: -0.361 local terms energy: -50.010039 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -242.307755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.307755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.307755 (E_RNA) where: Base-Base interactions energy: -160.519 where: short stacking energy: -64.457 Base-Backbone interact. energy: -0.092 local terms energy: -81.696763 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -234.309779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.309779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.309779 (E_RNA) where: Base-Base interactions energy: -159.777 where: short stacking energy: -72.597 Base-Backbone interact. energy: 0.215 local terms energy: -74.748125 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -233.383947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.383947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.383947 (E_RNA) where: Base-Base interactions energy: -149.369 where: short stacking energy: -67.569 Base-Backbone interact. energy: -0.129 local terms energy: -83.886090 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -211.600773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.600773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.600773 (E_RNA) where: Base-Base interactions energy: -139.516 where: short stacking energy: -72.804 Base-Backbone interact. energy: -0.016 local terms energy: -72.068690 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.000 (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: 256 Temperature: 1.100000 Total energy: -159.479498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.479498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.479498 (E_RNA) where: Base-Base interactions energy: -89.673 where: short stacking energy: -45.727 Base-Backbone interact. energy: -0.092 local terms energy: -69.715209 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -182.433910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.433910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.433910 (E_RNA) where: Base-Base interactions energy: -107.926 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.382 local terms energy: -74.125864 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -15.675 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -98.516072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.516072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.516072 (E_RNA) where: Base-Base interactions energy: -38.495 where: short stacking energy: -32.927 Base-Backbone interact. energy: 0.224 local terms energy: -60.245461 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -1.570 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -101.457587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.457587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.457587 (E_RNA) where: Base-Base interactions energy: -36.308 where: short stacking energy: -27.918 Base-Backbone interact. energy: -0.224 local terms energy: -64.925595 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -75.496018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.496018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.496018 (E_RNA) where: Base-Base interactions energy: -30.042 where: short stacking energy: -21.079 Base-Backbone interact. energy: -0.267 local terms energy: -45.187263 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: 2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -84.433276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.433276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.433276 (E_RNA) where: Base-Base interactions energy: -30.129 where: short stacking energy: -10.735 Base-Backbone interact. energy: -0.099 local terms energy: -54.205407 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: 0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -248.016332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.016332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.016332 (E_RNA) where: Base-Base interactions energy: -167.192 where: short stacking energy: -62.916 Base-Backbone interact. energy: -0.068 local terms energy: -80.756956 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -231.442913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.442913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.442913 (E_RNA) where: Base-Base interactions energy: -160.285 where: short stacking energy: -72.088 Base-Backbone interact. energy: -0.021 local terms energy: -71.137071 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.000000 Total energy: -220.436909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.436909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.436909 (E_RNA) where: Base-Base interactions energy: -147.286 where: short stacking energy: -65.989 Base-Backbone interact. energy: -0.214 local terms energy: -72.936268 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.050000 Total energy: -210.740045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.740045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.740045 (E_RNA) where: Base-Base interactions energy: -138.544 where: short stacking energy: -51.416 Base-Backbone interact. energy: -0.233 local terms energy: -71.962731 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -10.711 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 1.100000 Total energy: -183.852333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.852333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.852333 (E_RNA) where: Base-Base interactions energy: -108.857 where: short stacking energy: -53.555 Base-Backbone interact. energy: 1.126 local terms energy: -76.121789 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -177.318034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.318034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.318034 (E_RNA) where: Base-Base interactions energy: -108.336 where: short stacking energy: -49.137 Base-Backbone interact. energy: -0.336 local terms energy: -68.646702 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -97.133757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.133757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.133757 (E_RNA) where: Base-Base interactions energy: -34.506 where: short stacking energy: -34.506 Base-Backbone interact. energy: -0.093 local terms energy: -62.534814 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -10.166 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -100.768703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.768703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.768703 (E_RNA) where: Base-Base interactions energy: -41.548 where: short stacking energy: -39.049 Base-Backbone interact. energy: -0.146 local terms energy: -59.075151 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -4.244 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -90.042440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.042440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.042440 (E_RNA) where: Base-Base interactions energy: -35.484 where: short stacking energy: -32.769 Base-Backbone interact. energy: -0.891 local terms energy: -53.667547 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -79.618344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.618344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.618344 (E_RNA) where: Base-Base interactions energy: -27.663 where: short stacking energy: -12.003 Base-Backbone interact. energy: -1.345 local terms energy: -50.609757 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -237.748719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.748719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.748719 (E_RNA) where: Base-Base interactions energy: -156.088 where: short stacking energy: -71.634 Base-Backbone interact. energy: -0.556 local terms energy: -81.104714 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -226.626782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.626782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.626782 (E_RNA) where: Base-Base interactions energy: -145.917 where: short stacking energy: -52.623 Base-Backbone interact. energy: -0.040 local terms energy: -80.669275 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -16.054 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: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -208.421599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.421599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.421599 (E_RNA) where: Base-Base interactions energy: -133.918 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.815 local terms energy: -73.688682 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.050000 Total energy: -206.482832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.482832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.482832 (E_RNA) where: Base-Base interactions energy: -127.394 where: short stacking energy: -64.960 Base-Backbone interact. energy: 0.582 local terms energy: -79.671335 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -189.069859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.069859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.069859 (E_RNA) where: Base-Base interactions energy: -126.987 where: short stacking energy: -46.843 Base-Backbone interact. energy: -0.345 local terms energy: -61.738501 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -10.858 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -187.683787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.683787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.683787 (E_RNA) where: Base-Base interactions energy: -123.608 where: short stacking energy: -44.081 Base-Backbone interact. energy: -0.673 local terms energy: -63.402112 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 1.200000 Total energy: -101.111476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.111476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.111476 (E_RNA) where: Base-Base interactions energy: -34.468 where: short stacking energy: -34.191 Base-Backbone interact. energy: -0.008 local terms energy: -66.635493 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -89.226455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.226455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.226455 (E_RNA) where: Base-Base interactions energy: -32.371 where: short stacking energy: -30.292 Base-Backbone interact. energy: 0.001 local terms energy: -56.856348 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -94.693555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.693555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.693555 (E_RNA) where: Base-Base interactions energy: -39.623 where: short stacking energy: -31.536 Base-Backbone interact. energy: 0.078 local terms energy: -55.149089 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -5.504 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -86.515526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.515526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.515526 (E_RNA) where: Base-Base interactions energy: -41.127 where: short stacking energy: -26.609 Base-Backbone interact. energy: -0.214 local terms energy: -45.174785 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: 1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -239.533359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.533359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.533359 (E_RNA) where: Base-Base interactions energy: -155.114 where: short stacking energy: -68.127 Base-Backbone interact. energy: -0.010 local terms energy: -84.409412 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -236.089785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.089785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.089785 (E_RNA) where: Base-Base interactions energy: -164.198 where: short stacking energy: -64.527 Base-Backbone interact. energy: -0.065 local terms energy: -71.825865 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.000000 Total energy: -190.808325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.808325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.808325 (E_RNA) where: Base-Base interactions energy: -120.940 where: short stacking energy: -58.777 Base-Backbone interact. energy: -0.103 local terms energy: -69.765615 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -17.861 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: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -218.321456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.321456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.321456 (E_RNA) where: Base-Base interactions energy: -138.308 where: short stacking energy: -56.575 Base-Backbone interact. energy: -0.865 local terms energy: -79.148552 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 1.100000 Total energy: -194.031753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.031753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.031753 (E_RNA) where: Base-Base interactions energy: -117.290 where: short stacking energy: -52.903 Base-Backbone interact. energy: -0.623 local terms energy: -76.119236 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -175.409978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.409978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.409978 (E_RNA) where: Base-Base interactions energy: -115.585 where: short stacking energy: -48.289 Base-Backbone interact. energy: -0.151 local terms energy: -59.674772 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -102.506605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.506605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.506605 (E_RNA) where: Base-Base interactions energy: -38.455 where: short stacking energy: -34.885 Base-Backbone interact. energy: -0.832 local terms energy: -63.219810 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -5.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -104.171877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.171877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.171877 (E_RNA) where: Base-Base interactions energy: -41.957 where: short stacking energy: -25.149 Base-Backbone interact. energy: -1.085 local terms energy: -61.129856 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -78.629646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.629646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.629646 (E_RNA) where: Base-Base interactions energy: -22.455 where: short stacking energy: -20.942 Base-Backbone interact. energy: 0.611 local terms energy: -56.785446 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: 4.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -85.298077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.298077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.298077 (E_RNA) where: Base-Base interactions energy: -30.542 where: short stacking energy: -28.081 Base-Backbone interact. energy: -0.274 local terms energy: -54.481630 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -242.298102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.298102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.298102 (E_RNA) where: Base-Base interactions energy: -158.791 where: short stacking energy: -66.109 Base-Backbone interact. energy: 0.316 local terms energy: -83.823124 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -233.650665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.650665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.650665 (E_RNA) where: Base-Base interactions energy: -158.703 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.331 local terms energy: -74.617093 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -227.192469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.192469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.192469 (E_RNA) where: Base-Base interactions energy: -151.814 where: short stacking energy: -72.550 Base-Backbone interact. energy: -0.095 local terms energy: -75.283528 where: bonds (distance) C4'-P energy: -9.935 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 1.050000 Total energy: -190.256523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.256523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.256523 (E_RNA) where: Base-Base interactions energy: -122.354 where: short stacking energy: -60.506 Base-Backbone interact. energy: -0.042 local terms energy: -67.860793 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 1.100000 Total energy: -176.905472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.905472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.905472 (E_RNA) where: Base-Base interactions energy: -109.271 where: short stacking energy: -55.868 Base-Backbone interact. energy: -0.081 local terms energy: -67.553531 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -179.282086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.282086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.282086 (E_RNA) where: Base-Base interactions energy: -105.521 where: short stacking energy: -49.065 Base-Backbone interact. energy: -1.001 local terms energy: -72.760570 where: bonds (distance) C4'-P energy: -8.445 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -13.366 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: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -94.411624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.411624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.411624 (E_RNA) where: Base-Base interactions energy: -35.434 where: short stacking energy: -32.957 Base-Backbone interact. energy: -0.266 local terms energy: -58.711794 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -92.164454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.164454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.164454 (E_RNA) where: Base-Base interactions energy: -31.740 where: short stacking energy: -26.830 Base-Backbone interact. energy: -0.450 local terms energy: -59.974100 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -85.488487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.488487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.488487 (E_RNA) where: Base-Base interactions energy: -35.140 where: short stacking energy: -14.279 Base-Backbone interact. energy: -0.214 local terms energy: -50.134615 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -9.883 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -79.861898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.861898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.861898 (E_RNA) where: Base-Base interactions energy: -31.941 where: short stacking energy: -29.899 Base-Backbone interact. energy: -0.283 local terms energy: -47.638628 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: 1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -237.611797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.611797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.611797 (E_RNA) where: Base-Base interactions energy: -152.816 where: short stacking energy: -66.713 Base-Backbone interact. energy: -0.456 local terms energy: -84.339908 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -228.044357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.044357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.044357 (E_RNA) where: Base-Base interactions energy: -147.525 where: short stacking energy: -62.062 Base-Backbone interact. energy: -0.002 local terms energy: -80.516849 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 1.000000 Total energy: -222.010375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.010375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.010375 (E_RNA) where: Base-Base interactions energy: -139.693 where: short stacking energy: -67.075 Base-Backbone interact. energy: -0.002 local terms energy: -82.315468 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 1.050000 Total energy: -198.015221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.015221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.015221 (E_RNA) where: Base-Base interactions energy: -130.624 where: short stacking energy: -58.237 Base-Backbone interact. energy: -1.242 local terms energy: -66.149499 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 1.100000 Total energy: -191.447166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.447166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.447166 (E_RNA) where: Base-Base interactions energy: -116.429 where: short stacking energy: -55.395 Base-Backbone interact. energy: -0.598 local terms energy: -74.420254 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -182.879024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.879024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.879024 (E_RNA) where: Base-Base interactions energy: -117.607 where: short stacking energy: -52.989 Base-Backbone interact. energy: -0.294 local terms energy: -64.978028 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -9.191 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: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -90.922050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.922050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.922050 (E_RNA) where: Base-Base interactions energy: -27.498 where: short stacking energy: -27.498 Base-Backbone interact. energy: -0.247 local terms energy: -63.176943 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -86.258240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.258240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.258240 (E_RNA) where: Base-Base interactions energy: -27.317 where: short stacking energy: -27.176 Base-Backbone interact. energy: -0.249 local terms energy: -58.692289 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -81.968939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.968939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.968939 (E_RNA) where: Base-Base interactions energy: -26.098 where: short stacking energy: -20.162 Base-Backbone interact. energy: -0.253 local terms energy: -55.618302 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -2.290 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -84.083587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.083587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.083587 (E_RNA) where: Base-Base interactions energy: -30.797 where: short stacking energy: -13.683 Base-Backbone interact. energy: -0.171 local terms energy: -53.116125 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -7.005 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -237.289616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.289616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.289616 (E_RNA) where: Base-Base interactions energy: -156.570 where: short stacking energy: -77.500 Base-Backbone interact. energy: -0.000 local terms energy: -80.718877 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -237.859396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.859396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.859396 (E_RNA) where: Base-Base interactions energy: -158.710 where: short stacking energy: -70.329 Base-Backbone interact. energy: -0.061 local terms energy: -79.088021 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -20.096 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: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -218.345768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.345768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.345768 (E_RNA) where: Base-Base interactions energy: -141.699 where: short stacking energy: -71.299 Base-Backbone interact. energy: 0.029 local terms energy: -76.676066 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -11.370 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -204.326046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.326046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.326046 (E_RNA) where: Base-Base interactions energy: -138.021 where: short stacking energy: -57.261 Base-Backbone interact. energy: -0.242 local terms energy: -66.062861 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -5.642 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -16.592 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 1.100000 Total energy: -197.330924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.330924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.330924 (E_RNA) where: Base-Base interactions energy: -116.626 where: short stacking energy: -55.360 Base-Backbone interact. energy: -0.002 local terms energy: -80.702670 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -17.361 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -179.790560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.790560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.790560 (E_RNA) where: Base-Base interactions energy: -108.609 where: short stacking energy: -54.446 Base-Backbone interact. energy: -0.599 local terms energy: -70.582361 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -90.071662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.071662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.071662 (E_RNA) where: Base-Base interactions energy: -42.664 where: short stacking energy: -33.868 Base-Backbone interact. energy: 0.195 local terms energy: -47.603396 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -10.013 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -2.925 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -89.086742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.086742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.086742 (E_RNA) where: Base-Base interactions energy: -34.187 where: short stacking energy: -24.325 Base-Backbone interact. energy: -0.128 local terms energy: -54.771160 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -91.562628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.562628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.562628 (E_RNA) where: Base-Base interactions energy: -30.085 where: short stacking energy: -30.085 Base-Backbone interact. energy: 0.439 local terms energy: -61.917386 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -79.822800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.822800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.822800 (E_RNA) where: Base-Base interactions energy: -27.239 where: short stacking energy: -26.811 Base-Backbone interact. energy: -0.124 local terms energy: -52.459239 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -9.540 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -238.678777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.678777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.678777 (E_RNA) where: Base-Base interactions energy: -158.358 where: short stacking energy: -76.412 Base-Backbone interact. energy: -0.877 local terms energy: -79.444250 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -240.331122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.331122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.331122 (E_RNA) where: Base-Base interactions energy: -160.461 where: short stacking energy: -71.650 Base-Backbone interact. energy: -0.051 local terms energy: -79.819463 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -223.644329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.644329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.644329 (E_RNA) where: Base-Base interactions energy: -149.922 where: short stacking energy: -68.110 Base-Backbone interact. energy: -0.001 local terms energy: -73.721397 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 1.050000 Total energy: -206.005477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.005477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.005477 (E_RNA) where: Base-Base interactions energy: -134.052 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.158 local terms energy: -71.795258 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 1.100000 Total energy: -174.583551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.583551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.583551 (E_RNA) where: Base-Base interactions energy: -107.846 where: short stacking energy: -52.707 Base-Backbone interact. energy: 0.102 local terms energy: -66.839729 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -195.388732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.388732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.388732 (E_RNA) where: Base-Base interactions energy: -119.848 where: short stacking energy: -60.470 Base-Backbone interact. energy: -0.025 local terms energy: -75.515704 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -22.119 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: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -109.054510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.054510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.054510 (E_RNA) where: Base-Base interactions energy: -48.884 where: short stacking energy: -38.561 Base-Backbone interact. energy: -0.317 local terms energy: -59.853149 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -91.605897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.605897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.605897 (E_RNA) where: Base-Base interactions energy: -43.743 where: short stacking energy: -22.678 Base-Backbone interact. energy: -0.165 local terms energy: -47.697746 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: 2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -87.962677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.962677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.962677 (E_RNA) where: Base-Base interactions energy: -26.326 where: short stacking energy: -26.326 Base-Backbone interact. energy: -0.104 local terms energy: -61.532230 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -1.460 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: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -76.588277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.588277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.588277 (E_RNA) where: Base-Base interactions energy: -15.744 where: short stacking energy: -11.965 Base-Backbone interact. energy: -0.166 local terms energy: -60.678774 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: 2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -235.228732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.228732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.228732 (E_RNA) where: Base-Base interactions energy: -154.032 where: short stacking energy: -59.541 Base-Backbone interact. energy: -0.724 local terms energy: -80.472420 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -229.355428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.355428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.355428 (E_RNA) where: Base-Base interactions energy: -146.904 where: short stacking energy: -70.017 Base-Backbone interact. energy: -0.004 local terms energy: -82.447497 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 1.000000 Total energy: -223.030163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.030163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.030163 (E_RNA) where: Base-Base interactions energy: -137.413 where: short stacking energy: -57.578 Base-Backbone interact. energy: -0.004 local terms energy: -85.613218 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 1.050000 Total energy: -209.111265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.111265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.111265 (E_RNA) where: Base-Base interactions energy: -141.618 where: short stacking energy: -62.743 Base-Backbone interact. energy: -0.005 local terms energy: -67.488501 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -19.099 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: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -205.526577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.526577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.526577 (E_RNA) where: Base-Base interactions energy: -124.511 where: short stacking energy: -56.285 Base-Backbone interact. energy: -0.022 local terms energy: -80.994310 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 1.150000 Total energy: -203.741888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.741888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.741888 (E_RNA) where: Base-Base interactions energy: -134.076 where: short stacking energy: -56.220 Base-Backbone interact. energy: -0.042 local terms energy: -69.623148 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -140.568808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.568808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.568808 (E_RNA) where: Base-Base interactions energy: -74.503 where: short stacking energy: -38.967 Base-Backbone interact. energy: -0.543 local terms energy: -65.522836 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -86.884061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.884061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.884061 (E_RNA) where: Base-Base interactions energy: -40.221 where: short stacking energy: -25.298 Base-Backbone interact. energy: -0.133 local terms energy: -46.530911 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: 4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -86.121079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.121079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.121079 (E_RNA) where: Base-Base interactions energy: -31.829 where: short stacking energy: -31.929 Base-Backbone interact. energy: 3.535 local terms energy: -57.826809 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -87.522837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.522837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.522837 (E_RNA) where: Base-Base interactions energy: -34.027 where: short stacking energy: -34.027 Base-Backbone interact. energy: 3.931 local terms energy: -57.427011 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -229.845830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.845830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.845830 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -67.880 Base-Backbone interact. energy: -0.049 local terms energy: -83.031022 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (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: 265 Temperature: 0.950000 Total energy: -229.345802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.345802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.345802 (E_RNA) where: Base-Base interactions energy: -143.525 where: short stacking energy: -71.425 Base-Backbone interact. energy: -0.036 local terms energy: -85.784806 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -228.070402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.070402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.070402 (E_RNA) where: Base-Base interactions energy: -146.031 where: short stacking energy: -70.973 Base-Backbone interact. energy: -0.017 local terms energy: -82.022461 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -207.579331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.579331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.579331 (E_RNA) where: Base-Base interactions energy: -132.882 where: short stacking energy: -65.933 Base-Backbone interact. energy: -0.003 local terms energy: -74.693742 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -215.091011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.091011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.091011 (E_RNA) where: Base-Base interactions energy: -142.123 where: short stacking energy: -67.312 Base-Backbone interact. energy: -0.001 local terms energy: -72.967158 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -168.233150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.233150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.233150 (E_RNA) where: Base-Base interactions energy: -113.962 where: short stacking energy: -48.136 Base-Backbone interact. energy: -0.502 local terms energy: -53.768879 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -184.760404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.760404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.760404 (E_RNA) where: Base-Base interactions energy: -116.317 where: short stacking energy: -51.643 Base-Backbone interact. energy: -0.171 local terms energy: -68.273288 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -81.727562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.727562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.727562 (E_RNA) where: Base-Base interactions energy: -29.088 where: short stacking energy: -27.813 Base-Backbone interact. energy: -0.377 local terms energy: -52.262901 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -81.597340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.597340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.597340 (E_RNA) where: Base-Base interactions energy: -35.478 where: short stacking energy: -18.191 Base-Backbone interact. energy: 0.388 local terms energy: -46.507139 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: -1.792 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -79.660452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.660452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.660452 (E_RNA) where: Base-Base interactions energy: -23.493 where: short stacking energy: -23.493 Base-Backbone interact. energy: -0.107 local terms energy: -56.059896 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: 4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -236.010720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.010720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.010720 (E_RNA) where: Base-Base interactions energy: -151.858 where: short stacking energy: -73.492 Base-Backbone interact. energy: -0.001 local terms energy: -84.151731 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -223.109932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.109932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.109932 (E_RNA) where: Base-Base interactions energy: -137.985 where: short stacking energy: -68.410 Base-Backbone interact. energy: -0.403 local terms energy: -84.722718 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -218.919863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.919863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.919863 (E_RNA) where: Base-Base interactions energy: -149.246 where: short stacking energy: -68.619 Base-Backbone interact. energy: 0.327 local terms energy: -70.000076 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -212.339667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.339667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.339667 (E_RNA) where: Base-Base interactions energy: -132.352 where: short stacking energy: -60.257 Base-Backbone interact. energy: -0.014 local terms energy: -79.973153 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 1.100000 Total energy: -179.053679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.053679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.053679 (E_RNA) where: Base-Base interactions energy: -109.456 where: short stacking energy: -52.132 Base-Backbone interact. energy: -0.998 local terms energy: -68.599454 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -126.993552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.993552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.993552 (E_RNA) where: Base-Base interactions energy: -69.002 where: short stacking energy: -34.851 Base-Backbone interact. energy: 0.258 local terms energy: -58.249794 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 1.200000 Total energy: -108.171108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.171108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.171108 (E_RNA) where: Base-Base interactions energy: -37.868 where: short stacking energy: -37.193 Base-Backbone interact. energy: 1.650 local terms energy: -71.953169 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -98.822769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.822769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.822769 (E_RNA) where: Base-Base interactions energy: -42.379 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.316 local terms energy: -56.127864 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -7.277 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: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -80.996213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.996213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.996213 (E_RNA) where: Base-Base interactions energy: -27.783 where: short stacking energy: -24.028 Base-Backbone interact. energy: 0.429 local terms energy: -53.642364 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: 5.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -94.785385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.785385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.785385 (E_RNA) where: Base-Base interactions energy: -40.923 where: short stacking energy: -31.709 Base-Backbone interact. energy: -0.493 local terms energy: -53.369589 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 0.900000 Total energy: -233.437859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.437859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.437859 (E_RNA) where: Base-Base interactions energy: -152.061 where: short stacking energy: -68.795 Base-Backbone interact. energy: -0.052 local terms energy: -81.325434 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -20.542 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: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -233.085050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.085050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.085050 (E_RNA) where: Base-Base interactions energy: -152.082 where: short stacking energy: -73.021 Base-Backbone interact. energy: -0.099 local terms energy: -80.903448 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -22.912 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -227.401628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.401628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.401628 (E_RNA) where: Base-Base interactions energy: -147.180 where: short stacking energy: -67.050 Base-Backbone interact. energy: -0.003 local terms energy: -80.218011 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -224.114517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.114517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.114517 (E_RNA) where: Base-Base interactions energy: -141.708 where: short stacking energy: -63.533 Base-Backbone interact. energy: -0.000 local terms energy: -82.406045 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -170.493657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.493657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.493657 (E_RNA) where: Base-Base interactions energy: -100.991 where: short stacking energy: -50.396 Base-Backbone interact. energy: -0.439 local terms energy: -69.063153 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -12.576 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 1.150000 Total energy: -122.317257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.317257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.317257 (E_RNA) where: Base-Base interactions energy: -64.900 where: short stacking energy: -41.525 Base-Backbone interact. energy: -0.086 local terms energy: -57.331284 where: bonds (distance) C4'-P energy: -8.097 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 1.200000 Total energy: -96.224239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.224239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.224239 (E_RNA) where: Base-Base interactions energy: -32.474 where: short stacking energy: -32.474 Base-Backbone interact. energy: -0.008 local terms energy: -63.742246 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -106.251300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.251300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.251300 (E_RNA) where: Base-Base interactions energy: -53.589 where: short stacking energy: -31.348 Base-Backbone interact. energy: 0.081 local terms energy: -52.742983 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -86.555483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.555483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.555483 (E_RNA) where: Base-Base interactions energy: -33.779 where: short stacking energy: -32.507 Base-Backbone interact. energy: 0.877 local terms energy: -53.654036 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -81.062499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.062499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.062499 (E_RNA) where: Base-Base interactions energy: -24.293 where: short stacking energy: -16.773 Base-Backbone interact. energy: -0.123 local terms energy: -56.646109 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: 3.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -234.764731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.764731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.764731 (E_RNA) where: Base-Base interactions energy: -151.983 where: short stacking energy: -73.708 Base-Backbone interact. energy: 1.031 local terms energy: -83.812421 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -22.620 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -220.618647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.618647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.618647 (E_RNA) where: Base-Base interactions energy: -143.974 where: short stacking energy: -69.291 Base-Backbone interact. energy: -0.992 local terms energy: -75.652486 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -229.726637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.726637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.726637 (E_RNA) where: Base-Base interactions energy: -146.298 where: short stacking energy: -63.019 Base-Backbone interact. energy: -0.820 local terms energy: -82.608943 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 1.050000 Total energy: -226.680767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.680767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.680767 (E_RNA) where: Base-Base interactions energy: -152.016 where: short stacking energy: -65.893 Base-Backbone interact. energy: -0.065 local terms energy: -74.599792 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 1.100000 Total energy: -185.576528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.576528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.576528 (E_RNA) where: Base-Base interactions energy: -114.875 where: short stacking energy: -60.313 Base-Backbone interact. energy: -0.452 local terms energy: -70.249414 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -95.962970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.962970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.962970 (E_RNA) where: Base-Base interactions energy: -36.336 where: short stacking energy: -30.903 Base-Backbone interact. energy: -1.440 local terms energy: -58.186853 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 1.200000 Total energy: -120.108768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.108768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.108768 (E_RNA) where: Base-Base interactions energy: -63.215 where: short stacking energy: -29.238 Base-Backbone interact. energy: -0.351 local terms energy: -56.543038 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -4.724 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: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -91.435659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.435659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.435659 (E_RNA) where: Base-Base interactions energy: -41.194 where: short stacking energy: -41.194 Base-Backbone interact. energy: -0.052 local terms energy: -50.189639 where: bonds (distance) C4'-P energy: -10.228 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -86.608025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.608025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.608025 (E_RNA) where: Base-Base interactions energy: -33.234 where: short stacking energy: -20.633 Base-Backbone interact. energy: -0.121 local terms energy: -53.253460 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -0.881 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: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -77.822616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.822616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.822616 (E_RNA) where: Base-Base interactions energy: -32.084 where: short stacking energy: -30.980 Base-Backbone interact. energy: -0.228 local terms energy: -45.511150 where: bonds (distance) C4'-P energy: -6.946 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (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: 269 Temperature: 0.900000 Total energy: -233.155137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.155137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.155137 (E_RNA) where: Base-Base interactions energy: -152.968 where: short stacking energy: -61.502 Base-Backbone interact. energy: -1.124 local terms energy: -79.062945 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -234.776953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.776953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.776953 (E_RNA) where: Base-Base interactions energy: -157.669 where: short stacking energy: -71.526 Base-Backbone interact. energy: -0.001 local terms energy: -77.107503 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -204.728124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.728124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.728124 (E_RNA) where: Base-Base interactions energy: -128.348 where: short stacking energy: -60.303 Base-Backbone interact. energy: -0.011 local terms energy: -76.369653 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 0.000 (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: 269 Temperature: 1.050000 Total energy: -230.842135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.842135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.842135 (E_RNA) where: Base-Base interactions energy: -149.163 where: short stacking energy: -63.168 Base-Backbone interact. energy: -0.007 local terms energy: -81.671652 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.000 (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: 269 Temperature: 1.100000 Total energy: -216.057505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.057505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.057505 (E_RNA) where: Base-Base interactions energy: -133.272 where: short stacking energy: -55.687 Base-Backbone interact. energy: -0.119 local terms energy: -82.666895 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -133.255895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.255895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.255895 (E_RNA) where: Base-Base interactions energy: -82.751 where: short stacking energy: -21.315 Base-Backbone interact. energy: 0.727 local terms energy: -51.231079 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -101.478787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.478787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.478787 (E_RNA) where: Base-Base interactions energy: -50.439 where: short stacking energy: -29.638 Base-Backbone interact. energy: -1.537 local terms energy: -49.502522 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -10.875 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -88.095527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.095527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.095527 (E_RNA) where: Base-Base interactions energy: -35.619 where: short stacking energy: -35.619 Base-Backbone interact. energy: -0.057 local terms energy: -52.419625 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -8.611 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -2.100 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: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -92.439723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.439723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.439723 (E_RNA) where: Base-Base interactions energy: -43.067 where: short stacking energy: -16.009 Base-Backbone interact. energy: 1.159 local terms energy: -50.531125 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: 2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -78.324666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.324666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.324666 (E_RNA) where: Base-Base interactions energy: -36.131 where: short stacking energy: -27.908 Base-Backbone interact. energy: -0.148 local terms energy: -42.045500 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -1.640 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -239.140508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.140508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.140508 (E_RNA) where: Base-Base interactions energy: -157.372 where: short stacking energy: -72.420 Base-Backbone interact. energy: -0.045 local terms energy: -81.724015 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -244.406761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.406761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.406761 (E_RNA) where: Base-Base interactions energy: -159.861 where: short stacking energy: -78.280 Base-Backbone interact. energy: -0.001 local terms energy: -84.545017 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -229.041046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.041046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.041046 (E_RNA) where: Base-Base interactions energy: -148.146 where: short stacking energy: -61.020 Base-Backbone interact. energy: -0.098 local terms energy: -80.797237 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -211.498363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.498363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.498363 (E_RNA) where: Base-Base interactions energy: -139.209 where: short stacking energy: -55.547 Base-Backbone interact. energy: -0.313 local terms energy: -71.976320 where: bonds (distance) C4'-P energy: -9.211 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -204.941361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.941361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.941361 (E_RNA) where: Base-Base interactions energy: -129.145 where: short stacking energy: -60.913 Base-Backbone interact. energy: -0.286 local terms energy: -75.510844 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -135.358294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.358294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.358294 (E_RNA) where: Base-Base interactions energy: -74.959 where: short stacking energy: -49.298 Base-Backbone interact. energy: -0.274 local terms energy: -60.125591 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -9.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -87.842007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.842007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.842007 (E_RNA) where: Base-Base interactions energy: -25.924 where: short stacking energy: -25.924 Base-Backbone interact. energy: -0.103 local terms energy: -61.814684 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -98.194444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.194444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.194444 (E_RNA) where: Base-Base interactions energy: -42.748 where: short stacking energy: -20.676 Base-Backbone interact. energy: -0.439 local terms energy: -55.007561 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -80.476892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.476892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.476892 (E_RNA) where: Base-Base interactions energy: -36.224 where: short stacking energy: -24.005 Base-Backbone interact. energy: -0.489 local terms energy: -43.764731 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -9.527 flat angles C4'-P-C4' energy: -11.353 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -94.147800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.147800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.147800 (E_RNA) where: Base-Base interactions energy: -29.752 where: short stacking energy: -24.580 Base-Backbone interact. energy: -0.196 local terms energy: -64.199697 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -231.458228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.458228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.458228 (E_RNA) where: Base-Base interactions energy: -151.460 where: short stacking energy: -68.584 Base-Backbone interact. energy: -0.045 local terms energy: -79.953848 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -231.014945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.014945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.014945 (E_RNA) where: Base-Base interactions energy: -145.540 where: short stacking energy: -68.313 Base-Backbone interact. energy: -0.377 local terms energy: -85.098729 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -24.040 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: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -221.453752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.453752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.453752 (E_RNA) where: Base-Base interactions energy: -145.567 where: short stacking energy: -74.106 Base-Backbone interact. energy: -0.004 local terms energy: -75.882232 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -211.557249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.557249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.557249 (E_RNA) where: Base-Base interactions energy: -136.950 where: short stacking energy: -58.652 Base-Backbone interact. energy: -0.281 local terms energy: -74.326113 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -211.540877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.540877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.540877 (E_RNA) where: Base-Base interactions energy: -134.143 where: short stacking energy: -59.046 Base-Backbone interact. energy: -0.204 local terms energy: -77.194345 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -18.119 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: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -123.812436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.812436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.812436 (E_RNA) where: Base-Base interactions energy: -73.598 where: short stacking energy: -31.782 Base-Backbone interact. energy: -0.243 local terms energy: -49.971064 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: 3.403 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 1.200000 Total energy: -94.625925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.625925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.625925 (E_RNA) where: Base-Base interactions energy: -42.028 where: short stacking energy: -37.973 Base-Backbone interact. energy: -0.159 local terms energy: -52.438172 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -9.699 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -100.500243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.500243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.500243 (E_RNA) where: Base-Base interactions energy: -33.487 where: short stacking energy: -27.867 Base-Backbone interact. energy: -0.278 local terms energy: -66.734826 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -7.518 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: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -84.829179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.829179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.829179 (E_RNA) where: Base-Base interactions energy: -32.038 where: short stacking energy: -18.594 Base-Backbone interact. energy: -1.207 local terms energy: -51.584003 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: 2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -72.869749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.869749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.869749 (E_RNA) where: Base-Base interactions energy: -23.024 where: short stacking energy: -22.375 Base-Backbone interact. energy: -0.288 local terms energy: -49.557195 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -239.045390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.045390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.045390 (E_RNA) where: Base-Base interactions energy: -151.788 where: short stacking energy: -68.981 Base-Backbone interact. energy: -0.003 local terms energy: -87.254420 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -241.390939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.390939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.390939 (E_RNA) where: Base-Base interactions energy: -164.729 where: short stacking energy: -71.312 Base-Backbone interact. energy: -0.269 local terms energy: -76.392877 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.000000 Total energy: -214.045716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.045716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.045716 (E_RNA) where: Base-Base interactions energy: -142.273 where: short stacking energy: -58.311 Base-Backbone interact. energy: -2.437 local terms energy: -69.335576 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.050000 Total energy: -217.469912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.469912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.469912 (E_RNA) where: Base-Base interactions energy: -134.311 where: short stacking energy: -63.566 Base-Backbone interact. energy: -0.920 local terms energy: -82.239186 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.100000 Total energy: -199.263387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.263387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.263387 (E_RNA) where: Base-Base interactions energy: -123.786 where: short stacking energy: -56.028 Base-Backbone interact. energy: -0.069 local terms energy: -75.408517 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.150000 Total energy: -107.936210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.936210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.936210 (E_RNA) where: Base-Base interactions energy: -50.294 where: short stacking energy: -35.590 Base-Backbone interact. energy: -0.065 local terms energy: -57.577810 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -3.840 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: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -96.890554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.890554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.890554 (E_RNA) where: Base-Base interactions energy: -46.326 where: short stacking energy: -38.179 Base-Backbone interact. energy: -0.170 local terms energy: -50.393610 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -8.028 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -88.118011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.118011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.118011 (E_RNA) where: Base-Base interactions energy: -30.609 where: short stacking energy: -30.609 Base-Backbone interact. energy: -0.198 local terms energy: -57.310653 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -86.367931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.367931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.367931 (E_RNA) where: Base-Base interactions energy: -36.495 where: short stacking energy: -24.313 Base-Backbone interact. energy: -2.450 local terms energy: -47.422869 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: 3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -80.819875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.819875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.819875 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -30.792 Base-Backbone interact. energy: 0.210 local terms energy: -46.559179 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: 1.422 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -229.335473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.335473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.335473 (E_RNA) where: Base-Base interactions energy: -155.236 where: short stacking energy: -71.160 Base-Backbone interact. energy: -0.011 local terms energy: -74.088073 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -20.393 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: 273 Temperature: 0.950000 Total energy: -226.999357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.999357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.999357 (E_RNA) where: Base-Base interactions energy: -147.692 where: short stacking energy: -68.798 Base-Backbone interact. energy: -0.351 local terms energy: -78.955927 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -236.951975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.951975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.951975 (E_RNA) where: Base-Base interactions energy: -152.932 where: short stacking energy: -68.241 Base-Backbone interact. energy: -0.488 local terms energy: -83.531676 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.050000 Total energy: -197.880262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.880262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.880262 (E_RNA) where: Base-Base interactions energy: -128.832 where: short stacking energy: -57.166 Base-Backbone interact. energy: -0.358 local terms energy: -68.690290 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -204.776742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.776742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.776742 (E_RNA) where: Base-Base interactions energy: -131.941 where: short stacking energy: -61.793 Base-Backbone interact. energy: -0.245 local terms energy: -72.590690 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -123.253249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.253249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.253249 (E_RNA) where: Base-Base interactions energy: -61.975 where: short stacking energy: -45.422 Base-Backbone interact. energy: 0.866 local terms energy: -62.144049 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.200000 Total energy: -91.201064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.201064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.201064 (E_RNA) where: Base-Base interactions energy: -38.639 where: short stacking energy: -31.247 Base-Backbone interact. energy: -0.105 local terms energy: -52.457676 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -88.054922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.054922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.054922 (E_RNA) where: Base-Base interactions energy: -34.686 where: short stacking energy: -34.035 Base-Backbone interact. energy: -0.208 local terms energy: -53.161108 where: bonds (distance) C4'-P energy: -9.349 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -79.880253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.880253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.880253 (E_RNA) where: Base-Base interactions energy: -29.533 where: short stacking energy: -25.964 Base-Backbone interact. energy: -0.194 local terms energy: -50.153320 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -8.313 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -88.943517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.943517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.943517 (E_RNA) where: Base-Base interactions energy: -26.034 where: short stacking energy: -25.433 Base-Backbone interact. energy: -0.049 local terms energy: -62.860705 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -237.593745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.593745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.593745 (E_RNA) where: Base-Base interactions energy: -150.248 where: short stacking energy: -72.804 Base-Backbone interact. energy: -0.053 local terms energy: -87.293299 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (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: 274 Temperature: 0.950000 Total energy: -211.534056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.534056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.534056 (E_RNA) where: Base-Base interactions energy: -147.071 where: short stacking energy: -53.964 Base-Backbone interact. energy: -0.662 local terms energy: -63.801408 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -228.754526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.754526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.754526 (E_RNA) where: Base-Base interactions energy: -142.411 where: short stacking energy: -71.130 Base-Backbone interact. energy: -0.007 local terms energy: -86.336893 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -21.329 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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -201.339466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.339466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.339466 (E_RNA) where: Base-Base interactions energy: -124.918 where: short stacking energy: -55.217 Base-Backbone interact. energy: -0.083 local terms energy: -76.338062 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -18.593 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: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -207.411760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.411760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.411760 (E_RNA) where: Base-Base interactions energy: -132.321 where: short stacking energy: -62.172 Base-Backbone interact. energy: -0.079 local terms energy: -75.012089 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (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: 274 Temperature: 1.150000 Total energy: -133.877223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.877223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.877223 (E_RNA) where: Base-Base interactions energy: -78.373 where: short stacking energy: -29.213 Base-Backbone interact. energy: -0.152 local terms energy: -55.351714 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -102.261731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.261731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.261731 (E_RNA) where: Base-Base interactions energy: -47.763 where: short stacking energy: -26.770 Base-Backbone interact. energy: 0.341 local terms energy: -54.839284 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -86.579488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.579488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.579488 (E_RNA) where: Base-Base interactions energy: -30.898 where: short stacking energy: -27.431 Base-Backbone interact. energy: -0.191 local terms energy: -55.490822 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: 1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -85.625854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.625854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.625854 (E_RNA) where: Base-Base interactions energy: -41.347 where: short stacking energy: -20.679 Base-Backbone interact. energy: -0.338 local terms energy: -43.941435 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: 2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -89.545286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.545286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.545286 (E_RNA) where: Base-Base interactions energy: -26.230 where: short stacking energy: -26.230 Base-Backbone interact. energy: -0.017 local terms energy: -63.298877 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -230.576496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.576496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.576496 (E_RNA) where: Base-Base interactions energy: -142.511 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.264 local terms energy: -87.800805 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -235.043516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.043516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.043516 (E_RNA) where: Base-Base interactions energy: -149.783 where: short stacking energy: -67.843 Base-Backbone interact. energy: 1.547 local terms energy: -86.807256 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 1.000000 Total energy: -209.729208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.729208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.729208 (E_RNA) where: Base-Base interactions energy: -124.284 where: short stacking energy: -59.899 Base-Backbone interact. energy: -1.493 local terms energy: -83.952212 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 1.050000 Total energy: -219.465345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.465345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.465345 (E_RNA) where: Base-Base interactions energy: -138.385 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.004 local terms energy: -81.076617 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -215.714159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.714159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.714159 (E_RNA) where: Base-Base interactions energy: -141.141 where: short stacking energy: -65.827 Base-Backbone interact. energy: 0.853 local terms energy: -75.426565 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -111.210321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.210321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.210321 (E_RNA) where: Base-Base interactions energy: -68.218 where: short stacking energy: -24.636 Base-Backbone interact. energy: -0.857 local terms energy: -42.136126 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -6.406 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -119.379974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.379974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.379974 (E_RNA) where: Base-Base interactions energy: -63.135 where: short stacking energy: -46.214 Base-Backbone interact. energy: -0.033 local terms energy: -56.212660 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -100.246457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.246457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.246457 (E_RNA) where: Base-Base interactions energy: -52.150 where: short stacking energy: -30.947 Base-Backbone interact. energy: -0.024 local terms energy: -48.072875 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -1.738 tors. eta vs tors. theta energy: -4.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -93.253123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.253123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.253123 (E_RNA) where: Base-Base interactions energy: -49.657 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.657 local terms energy: -42.939084 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: 0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -81.187435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.187435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.187435 (E_RNA) where: Base-Base interactions energy: -25.570 where: short stacking energy: -23.567 Base-Backbone interact. energy: -0.171 local terms energy: -55.446571 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -244.544802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.544802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.544802 (E_RNA) where: Base-Base interactions energy: -162.119 where: short stacking energy: -75.849 Base-Backbone interact. energy: -0.101 local terms energy: -82.325377 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -233.509514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.509514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.509514 (E_RNA) where: Base-Base interactions energy: -145.934 where: short stacking energy: -71.994 Base-Backbone interact. energy: -0.004 local terms energy: -87.571744 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.000 (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: 276 Temperature: 1.000000 Total energy: -220.548739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.548739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.548739 (E_RNA) where: Base-Base interactions energy: -142.867 where: short stacking energy: -69.105 Base-Backbone interact. energy: -0.003 local terms energy: -77.679193 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -219.662223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.662223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.662223 (E_RNA) where: Base-Base interactions energy: -149.052 where: short stacking energy: -51.389 Base-Backbone interact. energy: -0.525 local terms energy: -70.086100 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -188.808266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.808266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.808266 (E_RNA) where: Base-Base interactions energy: -117.450 where: short stacking energy: -61.165 Base-Backbone interact. energy: -0.043 local terms energy: -71.315607 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -107.269174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.269174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.269174 (E_RNA) where: Base-Base interactions energy: -52.433 where: short stacking energy: -50.298 Base-Backbone interact. energy: -0.395 local terms energy: -54.441392 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -9.220 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -103.007034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.007034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.007034 (E_RNA) where: Base-Base interactions energy: -46.562 where: short stacking energy: -31.872 Base-Backbone interact. energy: -0.475 local terms energy: -55.969285 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -2.912 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -92.008028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.008028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.008028 (E_RNA) where: Base-Base interactions energy: -31.608 where: short stacking energy: -26.640 Base-Backbone interact. energy: -0.543 local terms energy: -59.857039 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -10.674 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -82.226585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.226585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.226585 (E_RNA) where: Base-Base interactions energy: -30.622 where: short stacking energy: -22.571 Base-Backbone interact. energy: -0.199 local terms energy: -51.405025 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -3.422 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -79.837141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.837141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.837141 (E_RNA) where: Base-Base interactions energy: -29.169 where: short stacking energy: -29.169 Base-Backbone interact. energy: 0.075 local terms energy: -50.742469 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -240.289605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.289605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.289605 (E_RNA) where: Base-Base interactions energy: -160.838 where: short stacking energy: -70.468 Base-Backbone interact. energy: -0.175 local terms energy: -79.277063 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -23.719 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: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -233.347316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.347316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.347316 (E_RNA) where: Base-Base interactions energy: -150.707 where: short stacking energy: -67.199 Base-Backbone interact. energy: -0.179 local terms energy: -82.461202 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -228.368492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.368492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.368492 (E_RNA) where: Base-Base interactions energy: -149.889 where: short stacking energy: -70.245 Base-Backbone interact. energy: -0.001 local terms energy: -78.479023 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.050000 Total energy: -216.841502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.841502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.841502 (E_RNA) where: Base-Base interactions energy: -136.363 where: short stacking energy: -51.016 Base-Backbone interact. energy: -1.521 local terms energy: -78.957408 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.100000 Total energy: -153.234858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.234858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.234858 (E_RNA) where: Base-Base interactions energy: -90.689 where: short stacking energy: -40.914 Base-Backbone interact. energy: -0.102 local terms energy: -62.444367 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 1.150000 Total energy: -104.527811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.527811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.527811 (E_RNA) where: Base-Base interactions energy: -38.315 where: short stacking energy: -28.782 Base-Backbone interact. energy: -0.137 local terms energy: -66.075199 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -6.463 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -93.082514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.082514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.082514 (E_RNA) where: Base-Base interactions energy: -31.911 where: short stacking energy: -31.911 Base-Backbone interact. energy: -0.218 local terms energy: -60.954313 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -80.628158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.628158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.628158 (E_RNA) where: Base-Base interactions energy: -29.622 where: short stacking energy: -23.789 Base-Backbone interact. energy: -0.209 local terms energy: -50.797110 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -2.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -76.991803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.991803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.991803 (E_RNA) where: Base-Base interactions energy: -21.580 where: short stacking energy: -15.186 Base-Backbone interact. energy: -0.233 local terms energy: -55.179452 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -76.707822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.707822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.707822 (E_RNA) where: Base-Base interactions energy: -24.211 where: short stacking energy: -21.616 Base-Backbone interact. energy: -0.146 local terms energy: -52.350529 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -1.361 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -237.586864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.586864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.586864 (E_RNA) where: Base-Base interactions energy: -152.376 where: short stacking energy: -65.947 Base-Backbone interact. energy: -0.022 local terms energy: -85.188622 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -226.820679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.820679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.820679 (E_RNA) where: Base-Base interactions energy: -147.983 where: short stacking energy: -62.954 Base-Backbone interact. energy: -0.001 local terms energy: -78.836635 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -17.852 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -225.201790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.201790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.201790 (E_RNA) where: Base-Base interactions energy: -151.097 where: short stacking energy: -59.138 Base-Backbone interact. energy: -0.367 local terms energy: -73.738237 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.050000 Total energy: -215.731211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.731211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.731211 (E_RNA) where: Base-Base interactions energy: -140.271 where: short stacking energy: -72.383 Base-Backbone interact. energy: 1.495 local terms energy: -76.954668 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.100000 Total energy: -149.138599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.138599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.138599 (E_RNA) where: Base-Base interactions energy: -94.250 where: short stacking energy: -42.557 Base-Backbone interact. energy: -1.456 local terms energy: -53.432241 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -8.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -106.541475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.541475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.541475 (E_RNA) where: Base-Base interactions energy: -48.745 where: short stacking energy: -37.859 Base-Backbone interact. energy: -0.126 local terms energy: -57.670951 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.200000 Total energy: -99.823875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.823875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.823875 (E_RNA) where: Base-Base interactions energy: -40.221 where: short stacking energy: -39.501 Base-Backbone interact. energy: -0.079 local terms energy: -59.523658 where: bonds (distance) C4'-P energy: -9.706 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -99.138880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.138880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.138880 (E_RNA) where: Base-Base interactions energy: -47.850 where: short stacking energy: -21.128 Base-Backbone interact. energy: -0.240 local terms energy: -51.049012 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -0.303 tors. eta vs tors. theta energy: -5.504 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: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -89.707128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.707128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.707128 (E_RNA) where: Base-Base interactions energy: -33.373 where: short stacking energy: -31.041 Base-Backbone interact. energy: -0.162 local terms energy: -56.171212 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -4.907 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: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -83.061740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.061740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.061740 (E_RNA) where: Base-Base interactions energy: -33.664 where: short stacking energy: -25.961 Base-Backbone interact. energy: 0.151 local terms energy: -49.549136 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -8.559 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: 1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -245.592516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.592516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.592516 (E_RNA) where: Base-Base interactions energy: -164.648 where: short stacking energy: -71.176 Base-Backbone interact. energy: -0.015 local terms energy: -80.930064 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 0.950000 Total energy: -226.821192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.821192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.821192 (E_RNA) where: Base-Base interactions energy: -147.852 where: short stacking energy: -69.045 Base-Backbone interact. energy: -0.354 local terms energy: -78.615317 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -228.464264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.464264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.464264 (E_RNA) where: Base-Base interactions energy: -148.130 where: short stacking energy: -67.386 Base-Backbone interact. energy: -0.052 local terms energy: -80.282712 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -21.882 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: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -217.358933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.358933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.358933 (E_RNA) where: Base-Base interactions energy: -133.990 where: short stacking energy: -66.465 Base-Backbone interact. energy: -0.027 local terms energy: -83.341838 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -19.920 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: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -203.210127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.210127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.210127 (E_RNA) where: Base-Base interactions energy: -131.229 where: short stacking energy: -61.638 Base-Backbone interact. energy: 1.519 local terms energy: -73.499157 where: bonds (distance) C4'-P energy: -8.275 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -21.605 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: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -98.245301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.245301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.245301 (E_RNA) where: Base-Base interactions energy: -42.688 where: short stacking energy: -29.294 Base-Backbone interact. energy: -0.193 local terms energy: -55.364180 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -105.163383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.163383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.163383 (E_RNA) where: Base-Base interactions energy: -38.362 where: short stacking energy: -38.101 Base-Backbone interact. energy: -0.131 local terms energy: -66.670208 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -85.822849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.822849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.822849 (E_RNA) where: Base-Base interactions energy: -32.433 where: short stacking energy: -32.433 Base-Backbone interact. energy: -0.192 local terms energy: -53.198414 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -93.080026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.080026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.080026 (E_RNA) where: Base-Base interactions energy: -40.564 where: short stacking energy: -20.031 Base-Backbone interact. energy: -0.267 local terms energy: -52.248817 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -76.832251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.832251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.832251 (E_RNA) where: Base-Base interactions energy: -28.191 where: short stacking energy: -23.204 Base-Backbone interact. energy: 0.104 local terms energy: -48.745148 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -10.284 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -234.369254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.369254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.369254 (E_RNA) where: Base-Base interactions energy: -151.130 where: short stacking energy: -68.140 Base-Backbone interact. energy: 0.099 local terms energy: -83.338801 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -236.091344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.091344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.091344 (E_RNA) where: Base-Base interactions energy: -154.435 where: short stacking energy: -71.203 Base-Backbone interact. energy: -0.237 local terms energy: -81.420273 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -233.222473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.222473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.222473 (E_RNA) where: Base-Base interactions energy: -155.748 where: short stacking energy: -70.389 Base-Backbone interact. energy: -0.019 local terms energy: -77.455534 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -188.157526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.157526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.157526 (E_RNA) where: Base-Base interactions energy: -118.037 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.040 local terms energy: -70.081289 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -215.846367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.846367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.846367 (E_RNA) where: Base-Base interactions energy: -133.379 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.290 local terms energy: -82.177717 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 1.150000 Total energy: -98.627458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.627458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.627458 (E_RNA) where: Base-Base interactions energy: -38.771 where: short stacking energy: -32.669 Base-Backbone interact. energy: -0.044 local terms energy: -59.812734 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -94.056590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.056590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.056590 (E_RNA) where: Base-Base interactions energy: -28.974 where: short stacking energy: -14.927 Base-Backbone interact. energy: -0.096 local terms energy: -64.987113 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -84.055862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.055862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.055862 (E_RNA) where: Base-Base interactions energy: -32.588 where: short stacking energy: -24.239 Base-Backbone interact. energy: -0.545 local terms energy: -50.923072 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -93.259859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.259859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.259859 (E_RNA) where: Base-Base interactions energy: -33.730 where: short stacking energy: -28.359 Base-Backbone interact. energy: -0.093 local terms energy: -59.436752 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -76.330636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.330636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.330636 (E_RNA) where: Base-Base interactions energy: -32.229 where: short stacking energy: -20.958 Base-Backbone interact. energy: -0.346 local terms energy: -43.755505 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: 3.792 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -235.992406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.992406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.992406 (E_RNA) where: Base-Base interactions energy: -149.468 where: short stacking energy: -63.473 Base-Backbone interact. energy: -1.662 local terms energy: -84.863352 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -232.599863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.599863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.599863 (E_RNA) where: Base-Base interactions energy: -159.276 where: short stacking energy: -71.319 Base-Backbone interact. energy: -0.457 local terms energy: -72.866871 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -11.316 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -226.328463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.328463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.328463 (E_RNA) where: Base-Base interactions energy: -138.725 where: short stacking energy: -60.108 Base-Backbone interact. energy: -0.008 local terms energy: -87.595903 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.050000 Total energy: -207.548011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.548011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.548011 (E_RNA) where: Base-Base interactions energy: -123.014 where: short stacking energy: -59.457 Base-Backbone interact. energy: -0.488 local terms energy: -84.045759 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -23.081 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: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -184.523940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.523940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.523940 (E_RNA) where: Base-Base interactions energy: -119.065 where: short stacking energy: -36.218 Base-Backbone interact. energy: -0.158 local terms energy: -65.300178 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -10.593 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -123.661575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.661575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.661575 (E_RNA) where: Base-Base interactions energy: -62.200 where: short stacking energy: -33.920 Base-Backbone interact. energy: -0.007 local terms energy: -61.454836 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -9.879 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.200000 Total energy: -101.097838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.097838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.097838 (E_RNA) where: Base-Base interactions energy: -43.678 where: short stacking energy: -31.637 Base-Backbone interact. energy: -0.040 local terms energy: -57.380044 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -90.410242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.410242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.410242 (E_RNA) where: Base-Base interactions energy: -34.131 where: short stacking energy: -24.369 Base-Backbone interact. energy: -0.228 local terms energy: -56.051445 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -3.700 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -79.213643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.213643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.213643 (E_RNA) where: Base-Base interactions energy: -26.948 where: short stacking energy: -25.909 Base-Backbone interact. energy: -0.228 local terms energy: -52.037769 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -1.191 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -85.486712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.486712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.486712 (E_RNA) where: Base-Base interactions energy: -33.563 where: short stacking energy: -20.650 Base-Backbone interact. energy: -0.195 local terms energy: -51.729101 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -1.501 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: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -244.044033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.044033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.044033 (E_RNA) where: Base-Base interactions energy: -159.834 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.002 local terms energy: -84.208238 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -219.329753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.329753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.329753 (E_RNA) where: Base-Base interactions energy: -140.464 where: short stacking energy: -48.830 Base-Backbone interact. energy: -0.278 local terms energy: -78.588095 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -230.823148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.823148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.823148 (E_RNA) where: Base-Base interactions energy: -151.196 where: short stacking energy: -71.118 Base-Backbone interact. energy: -0.008 local terms energy: -79.619745 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -188.109587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.109587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.109587 (E_RNA) where: Base-Base interactions energy: -118.588 where: short stacking energy: -50.489 Base-Backbone interact. energy: -0.948 local terms energy: -68.573227 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.000 (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: 282 Temperature: 1.100000 Total energy: -185.097041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.097041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.097041 (E_RNA) where: Base-Base interactions energy: -112.007 where: short stacking energy: -47.864 Base-Backbone interact. energy: -0.818 local terms energy: -72.271724 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -118.340573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.340573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.340573 (E_RNA) where: Base-Base interactions energy: -57.800 where: short stacking energy: -23.843 Base-Backbone interact. energy: -0.481 local terms energy: -60.059412 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -93.274284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.274284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.274284 (E_RNA) where: Base-Base interactions energy: -41.296 where: short stacking energy: -33.813 Base-Backbone interact. energy: -0.153 local terms energy: -51.825101 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -4.518 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -95.236752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.236752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.236752 (E_RNA) where: Base-Base interactions energy: -39.763 where: short stacking energy: -39.763 Base-Backbone interact. energy: -0.372 local terms energy: -55.102243 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -93.774271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.774271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.774271 (E_RNA) where: Base-Base interactions energy: -32.795 where: short stacking energy: -32.081 Base-Backbone interact. energy: -0.026 local terms energy: -60.953259 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -76.571494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.571494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.571494 (E_RNA) where: Base-Base interactions energy: -31.326 where: short stacking energy: -16.569 Base-Backbone interact. energy: -1.284 local terms energy: -43.960804 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: 3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -237.558366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.558366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.558366 (E_RNA) where: Base-Base interactions energy: -160.371 where: short stacking energy: -75.266 Base-Backbone interact. energy: -0.000 local terms energy: -77.186630 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -238.673436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.673436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.673436 (E_RNA) where: Base-Base interactions energy: -153.714 where: short stacking energy: -66.418 Base-Backbone interact. energy: -0.059 local terms energy: -84.901183 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -206.498360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.498360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.498360 (E_RNA) where: Base-Base interactions energy: -140.885 where: short stacking energy: -61.497 Base-Backbone interact. energy: 0.365 local terms energy: -65.977922 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -192.961088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.961088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.961088 (E_RNA) where: Base-Base interactions energy: -120.094 where: short stacking energy: -63.817 Base-Backbone interact. energy: -0.007 local terms energy: -72.859599 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -186.970169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.970169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.970169 (E_RNA) where: Base-Base interactions energy: -107.229 where: short stacking energy: -53.833 Base-Backbone interact. energy: -0.061 local terms energy: -79.680030 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.000 (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: 283 Temperature: 1.150000 Total energy: -105.766959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.766959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.766959 (E_RNA) where: Base-Base interactions energy: -51.169 where: short stacking energy: -37.543 Base-Backbone interact. energy: -0.156 local terms energy: -54.442071 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -5.546 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -89.627247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.627247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.627247 (E_RNA) where: Base-Base interactions energy: -35.070 where: short stacking energy: -31.139 Base-Backbone interact. energy: 0.753 local terms energy: -55.310150 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -9.056 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -97.915327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.915327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.915327 (E_RNA) where: Base-Base interactions energy: -31.571 where: short stacking energy: -31.745 Base-Backbone interact. energy: -1.640 local terms energy: -64.703691 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -9.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -93.142479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.142479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.142479 (E_RNA) where: Base-Base interactions energy: -32.219 where: short stacking energy: -24.421 Base-Backbone interact. energy: -1.356 local terms energy: -59.567007 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -88.401323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.401323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.401323 (E_RNA) where: Base-Base interactions energy: -34.361 where: short stacking energy: -11.828 Base-Backbone interact. energy: -0.241 local terms energy: -53.799276 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: 0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -239.191619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.191619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.191619 (E_RNA) where: Base-Base interactions energy: -156.522 where: short stacking energy: -69.757 Base-Backbone interact. energy: -0.623 local terms energy: -82.046588 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -230.600635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.600635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.600635 (E_RNA) where: Base-Base interactions energy: -149.639 where: short stacking energy: -66.866 Base-Backbone interact. energy: -0.096 local terms energy: -80.865504 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.000 (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: 284 Temperature: 1.000000 Total energy: -208.608400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.608400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.608400 (E_RNA) where: Base-Base interactions energy: -134.361 where: short stacking energy: -58.667 Base-Backbone interact. energy: -2.253 local terms energy: -71.994606 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.000 (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: 284 Temperature: 1.050000 Total energy: -223.162392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.162392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.162392 (E_RNA) where: Base-Base interactions energy: -138.226 where: short stacking energy: -63.114 Base-Backbone interact. energy: -0.031 local terms energy: -84.904724 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -162.596894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.596894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.596894 (E_RNA) where: Base-Base interactions energy: -92.748 where: short stacking energy: -42.060 Base-Backbone interact. energy: -1.729 local terms energy: -68.119512 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.000 (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: 284 Temperature: 1.150000 Total energy: -95.009702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.009702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.009702 (E_RNA) where: Base-Base interactions energy: -32.309 where: short stacking energy: -30.339 Base-Backbone interact. energy: 0.684 local terms energy: -63.384243 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -96.830389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.830389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.830389 (E_RNA) where: Base-Base interactions energy: -32.467 where: short stacking energy: -25.080 Base-Backbone interact. energy: -0.087 local terms energy: -64.276159 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -101.191126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.191126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.191126 (E_RNA) where: Base-Base interactions energy: -52.685 where: short stacking energy: -32.218 Base-Backbone interact. energy: -0.086 local terms energy: -48.420710 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -7.445 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: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -87.336841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.336841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.336841 (E_RNA) where: Base-Base interactions energy: -40.837 where: short stacking energy: -10.715 Base-Backbone interact. energy: 1.521 local terms energy: -48.020978 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: 5.968 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -80.472763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.472763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.472763 (E_RNA) where: Base-Base interactions energy: -26.593 where: short stacking energy: -12.629 Base-Backbone interact. energy: -0.529 local terms energy: -53.350927 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: 2.946 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -235.421383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.421383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.421383 (E_RNA) where: Base-Base interactions energy: -154.903 where: short stacking energy: -65.688 Base-Backbone interact. energy: -0.167 local terms energy: -80.351201 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -231.182214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.182214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.182214 (E_RNA) where: Base-Base interactions energy: -152.245 where: short stacking energy: -63.809 Base-Backbone interact. energy: -0.005 local terms energy: -78.932286 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -208.013733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.013733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.013733 (E_RNA) where: Base-Base interactions energy: -132.744 where: short stacking energy: -55.578 Base-Backbone interact. energy: -2.193 local terms energy: -73.076308 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -14.238 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: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -219.039599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.039599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.039599 (E_RNA) where: Base-Base interactions energy: -135.378 where: short stacking energy: -67.457 Base-Backbone interact. energy: -0.165 local terms energy: -83.496357 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -208.068905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.068905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.068905 (E_RNA) where: Base-Base interactions energy: -135.212 where: short stacking energy: -57.355 Base-Backbone interact. energy: -0.507 local terms energy: -72.349310 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -98.056950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.056950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.056950 (E_RNA) where: Base-Base interactions energy: -39.167 where: short stacking energy: -32.859 Base-Backbone interact. energy: -0.063 local terms energy: -58.826708 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -10.298 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -94.804147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.804147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.804147 (E_RNA) where: Base-Base interactions energy: -38.841 where: short stacking energy: -24.906 Base-Backbone interact. energy: -0.655 local terms energy: -55.307663 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -3.576 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -87.590633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.590633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.590633 (E_RNA) where: Base-Base interactions energy: -40.562 where: short stacking energy: -23.175 Base-Backbone interact. energy: -0.269 local terms energy: -46.759764 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -89.387384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.387384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.387384 (E_RNA) where: Base-Base interactions energy: -30.511 where: short stacking energy: -27.683 Base-Backbone interact. energy: -0.375 local terms energy: -58.501428 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -81.063807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.063807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.063807 (E_RNA) where: Base-Base interactions energy: -36.205 where: short stacking energy: -23.006 Base-Backbone interact. energy: -0.271 local terms energy: -44.587564 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -241.669158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.669158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.669158 (E_RNA) where: Base-Base interactions energy: -158.540 where: short stacking energy: -77.312 Base-Backbone interact. energy: -0.267 local terms energy: -82.862036 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -231.847137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.847137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.847137 (E_RNA) where: Base-Base interactions energy: -154.036 where: short stacking energy: -69.984 Base-Backbone interact. energy: -0.001 local terms energy: -77.809556 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (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: 286 Temperature: 1.000000 Total energy: -226.292376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.292376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.292376 (E_RNA) where: Base-Base interactions energy: -149.490 where: short stacking energy: -55.094 Base-Backbone interact. energy: -0.002 local terms energy: -76.800429 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -226.019413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.019413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.019413 (E_RNA) where: Base-Base interactions energy: -153.217 where: short stacking energy: -61.907 Base-Backbone interact. energy: -0.009 local terms energy: -72.793184 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -205.969242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.969242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.969242 (E_RNA) where: Base-Base interactions energy: -123.715 where: short stacking energy: -59.629 Base-Backbone interact. energy: -0.007 local terms energy: -82.247194 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -91.078209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.078209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.078209 (E_RNA) where: Base-Base interactions energy: -37.797 where: short stacking energy: -28.953 Base-Backbone interact. energy: -0.233 local terms energy: -53.048743 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -109.621525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.621525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.621525 (E_RNA) where: Base-Base interactions energy: -46.738 where: short stacking energy: -40.507 Base-Backbone interact. energy: -0.002 local terms energy: -62.881640 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -81.264050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.264050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.264050 (E_RNA) where: Base-Base interactions energy: -22.805 where: short stacking energy: -13.516 Base-Backbone interact. energy: -0.311 local terms energy: -58.147325 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: 3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -79.200333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.200333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.200333 (E_RNA) where: Base-Base interactions energy: -23.424 where: short stacking energy: -23.288 Base-Backbone interact. energy: 2.156 local terms energy: -57.932276 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -86.652270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.652270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.652270 (E_RNA) where: Base-Base interactions energy: -32.155 where: short stacking energy: -26.186 Base-Backbone interact. energy: -0.044 local terms energy: -54.452816 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -3.181 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -243.759924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.759924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.759924 (E_RNA) where: Base-Base interactions energy: -161.717 where: short stacking energy: -70.812 Base-Backbone interact. energy: -0.068 local terms energy: -81.975523 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -235.092742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.092742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.092742 (E_RNA) where: Base-Base interactions energy: -161.379 where: short stacking energy: -75.579 Base-Backbone interact. energy: 0.926 local terms energy: -74.639199 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -225.097925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.097925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.097925 (E_RNA) where: Base-Base interactions energy: -143.135 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.020 local terms energy: -81.943587 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -210.635445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.635445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.635445 (E_RNA) where: Base-Base interactions energy: -136.642 where: short stacking energy: -59.408 Base-Backbone interact. energy: -1.595 local terms energy: -72.398495 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -209.678026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.678026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.678026 (E_RNA) where: Base-Base interactions energy: -132.412 where: short stacking energy: -63.578 Base-Backbone interact. energy: -0.004 local terms energy: -77.261649 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -19.668 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: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -94.697878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.697878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.697878 (E_RNA) where: Base-Base interactions energy: -42.432 where: short stacking energy: -27.269 Base-Backbone interact. energy: -0.218 local terms energy: -52.047464 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -84.929386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.929386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.929386 (E_RNA) where: Base-Base interactions energy: -34.404 where: short stacking energy: -33.886 Base-Backbone interact. energy: 0.206 local terms energy: -50.731205 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -96.012000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.012000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.012000 (E_RNA) where: Base-Base interactions energy: -45.079 where: short stacking energy: -38.698 Base-Backbone interact. energy: -0.221 local terms energy: -50.712561 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -81.087432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.087432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.087432 (E_RNA) where: Base-Base interactions energy: -31.474 where: short stacking energy: -27.931 Base-Backbone interact. energy: -0.049 local terms energy: -49.563836 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -77.861889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.861889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.861889 (E_RNA) where: Base-Base interactions energy: -34.213 where: short stacking energy: -19.589 Base-Backbone interact. energy: 0.331 local terms energy: -43.980053 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -236.158110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.158110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.158110 (E_RNA) where: Base-Base interactions energy: -155.042 where: short stacking energy: -72.832 Base-Backbone interact. energy: -0.001 local terms energy: -81.115055 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -22.007 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: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -222.142923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.142923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.142923 (E_RNA) where: Base-Base interactions energy: -143.290 where: short stacking energy: -60.874 Base-Backbone interact. energy: -0.049 local terms energy: -78.804029 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -231.348210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.348210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.348210 (E_RNA) where: Base-Base interactions energy: -151.567 where: short stacking energy: -75.605 Base-Backbone interact. energy: -0.061 local terms energy: -79.720567 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -23.322 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -196.274932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.274932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.274932 (E_RNA) where: Base-Base interactions energy: -123.124 where: short stacking energy: -54.013 Base-Backbone interact. energy: -0.320 local terms energy: -72.831312 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (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: 288 Temperature: 1.100000 Total energy: -185.203677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.203677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.203677 (E_RNA) where: Base-Base interactions energy: -116.703 where: short stacking energy: -62.329 Base-Backbone interact. energy: 0.242 local terms energy: -68.742690 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -105.071789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.071789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.071789 (E_RNA) where: Base-Base interactions energy: -37.377 where: short stacking energy: -37.377 Base-Backbone interact. energy: -0.037 local terms energy: -67.658348 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (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: 288 Temperature: 1.200000 Total energy: -115.542730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.542730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.542730 (E_RNA) where: Base-Base interactions energy: -54.823 where: short stacking energy: -39.255 Base-Backbone interact. energy: -0.153 local terms energy: -60.566263 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -9.496 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -94.463029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.463029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.463029 (E_RNA) where: Base-Base interactions energy: -33.664 where: short stacking energy: -33.664 Base-Backbone interact. energy: -0.166 local terms energy: -60.632579 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -105.708361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.708361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.708361 (E_RNA) where: Base-Base interactions energy: -43.230 where: short stacking energy: -30.690 Base-Backbone interact. energy: -1.174 local terms energy: -61.303797 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -72.753561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.753561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.753561 (E_RNA) where: Base-Base interactions energy: -19.546 where: short stacking energy: -18.692 Base-Backbone interact. energy: 0.091 local terms energy: -53.299168 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: 4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -244.542941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.542941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.542941 (E_RNA) where: Base-Base interactions energy: -166.784 where: short stacking energy: -76.899 Base-Backbone interact. energy: -0.196 local terms energy: -77.563411 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 0.950000 Total energy: -234.867237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.867237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.867237 (E_RNA) where: Base-Base interactions energy: -147.724 where: short stacking energy: -72.992 Base-Backbone interact. energy: -0.001 local terms energy: -87.142268 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -227.603111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.603111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.603111 (E_RNA) where: Base-Base interactions energy: -141.953 where: short stacking energy: -66.230 Base-Backbone interact. energy: -0.083 local terms energy: -85.567380 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 1.050000 Total energy: -203.237020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.237020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.237020 (E_RNA) where: Base-Base interactions energy: -124.581 where: short stacking energy: -58.541 Base-Backbone interact. energy: -0.011 local terms energy: -78.644274 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 1.100000 Total energy: -184.916366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.916366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.916366 (E_RNA) where: Base-Base interactions energy: -108.354 where: short stacking energy: -56.383 Base-Backbone interact. energy: -0.533 local terms energy: -76.028674 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -114.261832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.261832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.261832 (E_RNA) where: Base-Base interactions energy: -46.248 where: short stacking energy: -42.129 Base-Backbone interact. energy: -0.099 local terms energy: -67.914593 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -120.487142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.487142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.487142 (E_RNA) where: Base-Base interactions energy: -59.388 where: short stacking energy: -31.012 Base-Backbone interact. energy: -0.580 local terms energy: -60.519465 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -89.149226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.149226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.149226 (E_RNA) where: Base-Base interactions energy: -39.256 where: short stacking energy: -39.013 Base-Backbone interact. energy: -0.215 local terms energy: -49.678267 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -81.774619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.774619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.774619 (E_RNA) where: Base-Base interactions energy: -31.192 where: short stacking energy: -27.912 Base-Backbone interact. energy: -0.238 local terms energy: -50.344512 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -97.680719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.680719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.680719 (E_RNA) where: Base-Base interactions energy: -42.776 where: short stacking energy: -30.917 Base-Backbone interact. energy: -1.836 local terms energy: -53.069297 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -10.031 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -231.774194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.774194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.774194 (E_RNA) where: Base-Base interactions energy: -146.361 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.216 local terms energy: -85.197017 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -227.132250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.132250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.132250 (E_RNA) where: Base-Base interactions energy: -148.121 where: short stacking energy: -60.798 Base-Backbone interact. energy: -0.490 local terms energy: -78.520581 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -229.068755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.068755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.068755 (E_RNA) where: Base-Base interactions energy: -154.768 where: short stacking energy: -70.244 Base-Backbone interact. energy: -0.005 local terms energy: -74.295499 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -202.815156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.815156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.815156 (E_RNA) where: Base-Base interactions energy: -133.752 where: short stacking energy: -60.381 Base-Backbone interact. energy: -0.437 local terms energy: -68.626646 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (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: 290 Temperature: 1.100000 Total energy: -190.346109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.346109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.346109 (E_RNA) where: Base-Base interactions energy: -114.436 where: short stacking energy: -58.452 Base-Backbone interact. energy: -0.109 local terms energy: -75.800562 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -10.460 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: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -117.478192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.478192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.478192 (E_RNA) where: Base-Base interactions energy: -59.441 where: short stacking energy: -31.168 Base-Backbone interact. energy: -0.014 local terms energy: -58.023105 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -137.787834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.787834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.787834 (E_RNA) where: Base-Base interactions energy: -83.565 where: short stacking energy: -40.914 Base-Backbone interact. energy: -0.796 local terms energy: -53.426370 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -10.830 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -81.460152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.460152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.460152 (E_RNA) where: Base-Base interactions energy: -29.630 where: short stacking energy: -17.318 Base-Backbone interact. energy: -0.827 local terms energy: -51.003279 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -93.126075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.126075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.126075 (E_RNA) where: Base-Base interactions energy: -38.109 where: short stacking energy: -32.570 Base-Backbone interact. energy: -0.158 local terms energy: -54.859062 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -79.415789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.415789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.415789 (E_RNA) where: Base-Base interactions energy: -25.356 where: short stacking energy: -20.623 Base-Backbone interact. energy: -0.407 local terms energy: -53.652759 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: 1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -232.727493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.727493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.727493 (E_RNA) where: Base-Base interactions energy: -155.826 where: short stacking energy: -65.366 Base-Backbone interact. energy: -0.004 local terms energy: -76.897758 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -228.047366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.047366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.047366 (E_RNA) where: Base-Base interactions energy: -147.691 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.010 local terms energy: -80.346044 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -233.033647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.033647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.033647 (E_RNA) where: Base-Base interactions energy: -148.433 where: short stacking energy: -66.670 Base-Backbone interact. energy: -0.703 local terms energy: -83.898336 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (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: 291 Temperature: 1.050000 Total energy: -200.524318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.524318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.524318 (E_RNA) where: Base-Base interactions energy: -125.537 where: short stacking energy: -63.627 Base-Backbone interact. energy: -0.683 local terms energy: -74.303976 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -10.299 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -18.100 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: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -201.429475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.429475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.429475 (E_RNA) where: Base-Base interactions energy: -124.901 where: short stacking energy: -63.739 Base-Backbone interact. energy: -1.051 local terms energy: -75.477463 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -151.373689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.373689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.373689 (E_RNA) where: Base-Base interactions energy: -91.610 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.249 local terms energy: -59.513972 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -120.212729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.212729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.212729 (E_RNA) where: Base-Base interactions energy: -52.805 where: short stacking energy: -43.134 Base-Backbone interact. energy: -1.184 local terms energy: -66.223028 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -99.634192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.634192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.634192 (E_RNA) where: Base-Base interactions energy: -44.482 where: short stacking energy: -33.805 Base-Backbone interact. energy: 0.214 local terms energy: -55.365930 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -102.885876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.885876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.885876 (E_RNA) where: Base-Base interactions energy: -56.288 where: short stacking energy: -15.712 Base-Backbone interact. energy: -0.492 local terms energy: -46.106038 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: 3.434 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: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -82.532621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.532621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.532621 (E_RNA) where: Base-Base interactions energy: -29.226 where: short stacking energy: -29.226 Base-Backbone interact. energy: -0.123 local terms energy: -53.183283 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -239.141043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.141043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.141043 (E_RNA) where: Base-Base interactions energy: -154.396 where: short stacking energy: -68.644 Base-Backbone interact. energy: -0.563 local terms energy: -84.182816 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -233.307926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.307926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.307926 (E_RNA) where: Base-Base interactions energy: -161.106 where: short stacking energy: -67.751 Base-Backbone interact. energy: -0.191 local terms energy: -72.010559 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -233.097162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.097162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.097162 (E_RNA) where: Base-Base interactions energy: -149.471 where: short stacking energy: -60.006 Base-Backbone interact. energy: -0.609 local terms energy: -83.017012 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 1.050000 Total energy: -201.342562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.342562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.342562 (E_RNA) where: Base-Base interactions energy: -121.397 where: short stacking energy: -61.966 Base-Backbone interact. energy: -0.794 local terms energy: -79.152062 where: bonds (distance) C4'-P energy: -9.684 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -21.092 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -210.276353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.276353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.276353 (E_RNA) where: Base-Base interactions energy: -137.253 where: short stacking energy: -58.710 Base-Backbone interact. energy: -0.745 local terms energy: -72.278489 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -171.312638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.312638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.312638 (E_RNA) where: Base-Base interactions energy: -97.348 where: short stacking energy: -49.254 Base-Backbone interact. energy: -0.145 local terms energy: -73.819165 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 1.200000 Total energy: -135.582399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.582399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.582399 (E_RNA) where: Base-Base interactions energy: -84.155 where: short stacking energy: -38.521 Base-Backbone interact. energy: -0.064 local terms energy: -51.363948 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -95.296252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.296252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.296252 (E_RNA) where: Base-Base interactions energy: -35.776 where: short stacking energy: -32.384 Base-Backbone interact. energy: -0.219 local terms energy: -59.301122 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -9.729 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: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -96.846860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.846860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.846860 (E_RNA) where: Base-Base interactions energy: -41.618 where: short stacking energy: -26.103 Base-Backbone interact. energy: -0.297 local terms energy: -54.931917 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -89.443804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.443804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.443804 (E_RNA) where: Base-Base interactions energy: -32.746 where: short stacking energy: -24.263 Base-Backbone interact. energy: -0.423 local terms energy: -56.275265 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -240.427915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.427915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.427915 (E_RNA) where: Base-Base interactions energy: -160.152 where: short stacking energy: -68.951 Base-Backbone interact. energy: -0.056 local terms energy: -80.219208 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -224.193652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.193652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.193652 (E_RNA) where: Base-Base interactions energy: -143.942 where: short stacking energy: -67.648 Base-Backbone interact. energy: -0.044 local terms energy: -80.207896 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.000000 Total energy: -217.131546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.131546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.131546 (E_RNA) where: Base-Base interactions energy: -146.978 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.413 local terms energy: -69.740906 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -5.104 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.050000 Total energy: -204.523244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.523244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.523244 (E_RNA) where: Base-Base interactions energy: -137.039 where: short stacking energy: -60.547 Base-Backbone interact. energy: -0.378 local terms energy: -67.106841 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -11.149 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -198.787175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.787175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.787175 (E_RNA) where: Base-Base interactions energy: -117.619 where: short stacking energy: -49.611 Base-Backbone interact. energy: -0.822 local terms energy: -80.346358 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -163.480716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.480716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.480716 (E_RNA) where: Base-Base interactions energy: -94.839 where: short stacking energy: -39.315 Base-Backbone interact. energy: -1.394 local terms energy: -67.248564 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -10.205 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.200000 Total energy: -120.203484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.203484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.203484 (E_RNA) where: Base-Base interactions energy: -61.632 where: short stacking energy: -33.854 Base-Backbone interact. energy: -0.767 local terms energy: -57.804750 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -5.891 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: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -88.680811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.680811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.680811 (E_RNA) where: Base-Base interactions energy: -40.870 where: short stacking energy: -22.267 Base-Backbone interact. energy: -0.146 local terms energy: -47.664632 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -79.583927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.583927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.583927 (E_RNA) where: Base-Base interactions energy: -28.188 where: short stacking energy: -28.188 Base-Backbone interact. energy: 0.545 local terms energy: -51.940646 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -68.555429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.555429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.555429 (E_RNA) where: Base-Base interactions energy: -14.731 where: short stacking energy: -14.686 Base-Backbone interact. energy: -0.179 local terms energy: -53.645123 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: 3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -237.833103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.833103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.833103 (E_RNA) where: Base-Base interactions energy: -153.786 where: short stacking energy: -69.896 Base-Backbone interact. energy: 2.870 local terms energy: -86.917386 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -231.839009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.839009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.839009 (E_RNA) where: Base-Base interactions energy: -149.980 where: short stacking energy: -67.079 Base-Backbone interact. energy: -0.827 local terms energy: -81.031833 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.000000 Total energy: -222.590768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.590768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.590768 (E_RNA) where: Base-Base interactions energy: -145.364 where: short stacking energy: -57.056 Base-Backbone interact. energy: -0.447 local terms energy: -76.779457 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -19.501 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: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -208.915126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.915126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.915126 (E_RNA) where: Base-Base interactions energy: -126.631 where: short stacking energy: -60.441 Base-Backbone interact. energy: -0.300 local terms energy: -81.984320 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.100000 Total energy: -152.056428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.056428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.056428 (E_RNA) where: Base-Base interactions energy: -95.191 where: short stacking energy: -34.197 Base-Backbone interact. energy: -0.491 local terms energy: -56.374493 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 1.150000 Total energy: -176.502219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.502219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.502219 (E_RNA) where: Base-Base interactions energy: -109.245 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.653 local terms energy: -66.604306 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -105.562711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.562711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.562711 (E_RNA) where: Base-Base interactions energy: -43.264 where: short stacking energy: -25.040 Base-Backbone interact. energy: -0.503 local terms energy: -61.795597 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -117.382401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.382401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.382401 (E_RNA) where: Base-Base interactions energy: -57.012 where: short stacking energy: -35.534 Base-Backbone interact. energy: -0.111 local terms energy: -60.259045 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -90.156812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.156812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.156812 (E_RNA) where: Base-Base interactions energy: -39.994 where: short stacking energy: -24.768 Base-Backbone interact. energy: -0.456 local terms energy: -49.707037 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -97.028080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.028080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.028080 (E_RNA) where: Base-Base interactions energy: -39.882 where: short stacking energy: -27.230 Base-Backbone interact. energy: -0.068 local terms energy: -57.078445 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -231.695342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.695342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.695342 (E_RNA) where: Base-Base interactions energy: -155.265 where: short stacking energy: -66.339 Base-Backbone interact. energy: -0.066 local terms energy: -76.364445 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -235.317151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.317151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.317151 (E_RNA) where: Base-Base interactions energy: -149.393 where: short stacking energy: -64.241 Base-Backbone interact. energy: -0.005 local terms energy: -85.918967 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -234.337035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.337035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.337035 (E_RNA) where: Base-Base interactions energy: -147.171 where: short stacking energy: -68.335 Base-Backbone interact. energy: -0.147 local terms energy: -87.019309 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -199.658914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.658914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.658914 (E_RNA) where: Base-Base interactions energy: -123.751 where: short stacking energy: -62.449 Base-Backbone interact. energy: -0.099 local terms energy: -75.809734 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.100000 Total energy: -170.480374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.480374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.480374 (E_RNA) where: Base-Base interactions energy: -97.200 where: short stacking energy: -41.509 Base-Backbone interact. energy: -0.188 local terms energy: -73.092521 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -12.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -104.074392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.074392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.074392 (E_RNA) where: Base-Base interactions energy: -49.644 where: short stacking energy: -40.189 Base-Backbone interact. energy: -0.013 local terms energy: -54.417528 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (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: 295 Temperature: 1.200000 Total energy: -143.172744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.172744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.172744 (E_RNA) where: Base-Base interactions energy: -84.839 where: short stacking energy: -30.991 Base-Backbone interact. energy: -0.048 local terms energy: -58.286443 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -86.075924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.075924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.075924 (E_RNA) where: Base-Base interactions energy: -27.197 where: short stacking energy: -26.479 Base-Backbone interact. energy: -0.322 local terms energy: -58.557105 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: 1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -90.044498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.044498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.044498 (E_RNA) where: Base-Base interactions energy: -44.930 where: short stacking energy: -26.382 Base-Backbone interact. energy: -0.665 local terms energy: -44.449769 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -9.861 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -90.690801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.690801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.690801 (E_RNA) where: Base-Base interactions energy: -32.234 where: short stacking energy: -24.211 Base-Backbone interact. energy: -0.272 local terms energy: -58.185547 where: bonds (distance) C4'-P energy: -8.043 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -240.184627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.184627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.184627 (E_RNA) where: Base-Base interactions energy: -157.115 where: short stacking energy: -73.185 Base-Backbone interact. energy: -0.055 local terms energy: -83.014554 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -235.574539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.574539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.574539 (E_RNA) where: Base-Base interactions energy: -152.020 where: short stacking energy: -63.715 Base-Backbone interact. energy: -0.879 local terms energy: -82.675307 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -192.201560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.201560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.201560 (E_RNA) where: Base-Base interactions energy: -119.104 where: short stacking energy: -60.017 Base-Backbone interact. energy: 0.487 local terms energy: -73.583857 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -221.969420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.969420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.969420 (E_RNA) where: Base-Base interactions energy: -143.795 where: short stacking energy: -65.727 Base-Backbone interact. energy: -0.001 local terms energy: -78.173207 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -20.256 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -174.710433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.710433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.710433 (E_RNA) where: Base-Base interactions energy: -104.001 where: short stacking energy: -50.713 Base-Backbone interact. energy: -0.637 local terms energy: -70.072328 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.150000 Total energy: -129.322934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.322934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.322934 (E_RNA) where: Base-Base interactions energy: -69.175 where: short stacking energy: -42.966 Base-Backbone interact. energy: 0.158 local terms energy: -60.306140 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -99.086299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.086299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.086299 (E_RNA) where: Base-Base interactions energy: -44.998 where: short stacking energy: -37.766 Base-Backbone interact. energy: -0.178 local terms energy: -53.910094 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -89.732572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.732572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.732572 (E_RNA) where: Base-Base interactions energy: -37.437 where: short stacking energy: -27.082 Base-Backbone interact. energy: -0.514 local terms energy: -51.780968 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -93.258085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.258085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.258085 (E_RNA) where: Base-Base interactions energy: -40.862 where: short stacking energy: -24.794 Base-Backbone interact. energy: -1.301 local terms energy: -51.095407 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -89.304073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.304073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.304073 (E_RNA) where: Base-Base interactions energy: -42.214 where: short stacking energy: -39.595 Base-Backbone interact. energy: -0.198 local terms energy: -46.892869 where: bonds (distance) C4'-P energy: -11.305 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -9.879 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 0.900000 Total energy: -238.966900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.966900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.966900 (E_RNA) where: Base-Base interactions energy: -162.949 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.003 local terms energy: -76.014492 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -230.900061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.900061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.900061 (E_RNA) where: Base-Base interactions energy: -152.473 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.018 local terms energy: -78.409758 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -22.668 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -191.747267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.747267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.747267 (E_RNA) where: Base-Base interactions energy: -127.626 where: short stacking energy: -61.359 Base-Backbone interact. energy: -0.122 local terms energy: -63.998476 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -12.066 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -11.858 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -226.922865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.922865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.922865 (E_RNA) where: Base-Base interactions energy: -147.731 where: short stacking energy: -67.490 Base-Backbone interact. energy: -0.019 local terms energy: -79.172776 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -20.516 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -172.337041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.337041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.337041 (E_RNA) where: Base-Base interactions energy: -103.021 where: short stacking energy: -56.307 Base-Backbone interact. energy: -0.765 local terms energy: -68.551148 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 1.150000 Total energy: -116.286945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.286945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.286945 (E_RNA) where: Base-Base interactions energy: -50.033 where: short stacking energy: -42.211 Base-Backbone interact. energy: -0.154 local terms energy: -66.099747 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -97.488686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.488686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.488686 (E_RNA) where: Base-Base interactions energy: -37.343 where: short stacking energy: -37.343 Base-Backbone interact. energy: -0.070 local terms energy: -60.074978 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -92.184730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.184730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.184730 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -37.777 Base-Backbone interact. energy: 0.884 local terms energy: -55.291990 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -87.205435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.205435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.205435 (E_RNA) where: Base-Base interactions energy: -28.200 where: short stacking energy: -26.594 Base-Backbone interact. energy: -0.149 local terms energy: -58.856254 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -77.665511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.665511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.665511 (E_RNA) where: Base-Base interactions energy: -22.592 where: short stacking energy: -22.692 Base-Backbone interact. energy: -0.330 local terms energy: -54.743187 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -3.620 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: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -235.654477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.654477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.654477 (E_RNA) where: Base-Base interactions energy: -151.404 where: short stacking energy: -67.381 Base-Backbone interact. energy: -0.507 local terms energy: -83.743124 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -201.419680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.419680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.419680 (E_RNA) where: Base-Base interactions energy: -126.398 where: short stacking energy: -60.709 Base-Backbone interact. energy: 1.502 local terms energy: -76.524178 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -231.682605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.682605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.682605 (E_RNA) where: Base-Base interactions energy: -153.314 where: short stacking energy: -66.380 Base-Backbone interact. energy: -0.090 local terms energy: -78.278854 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.050000 Total energy: -197.773799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.773799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.773799 (E_RNA) where: Base-Base interactions energy: -127.075 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.009 local terms energy: -70.690233 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.100000 Total energy: -173.613177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.613177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.613177 (E_RNA) where: Base-Base interactions energy: -109.334 where: short stacking energy: -60.197 Base-Backbone interact. energy: -0.015 local terms energy: -64.264413 where: bonds (distance) C4'-P energy: -5.983 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -10.171 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -21.395 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: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -122.974389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.974389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.974389 (E_RNA) where: Base-Base interactions energy: -63.868 where: short stacking energy: -36.504 Base-Backbone interact. energy: -0.591 local terms energy: -58.515602 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 1.200000 Total energy: -135.064112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.064112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.064112 (E_RNA) where: Base-Base interactions energy: -77.996 where: short stacking energy: -42.161 Base-Backbone interact. energy: 0.379 local terms energy: -57.446995 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -11.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -84.396686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.396686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.396686 (E_RNA) where: Base-Base interactions energy: -30.337 where: short stacking energy: -29.999 Base-Backbone interact. energy: -0.059 local terms energy: -54.000790 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -85.166711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.166711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.166711 (E_RNA) where: Base-Base interactions energy: -33.933 where: short stacking energy: -30.138 Base-Backbone interact. energy: -0.003 local terms energy: -51.230019 where: bonds (distance) C4'-P energy: -8.072 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -88.528564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.528564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.528564 (E_RNA) where: Base-Base interactions energy: -50.596 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.062 local terms energy: -37.869727 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -1.893 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -233.778296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.778296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.778296 (E_RNA) where: Base-Base interactions energy: -152.647 where: short stacking energy: -69.930 Base-Backbone interact. energy: -0.152 local terms energy: -80.980165 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -222.671338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.671338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.671338 (E_RNA) where: Base-Base interactions energy: -144.836 where: short stacking energy: -69.500 Base-Backbone interact. energy: -0.573 local terms energy: -77.262327 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -199.935324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.935324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.935324 (E_RNA) where: Base-Base interactions energy: -131.083 where: short stacking energy: -45.221 Base-Backbone interact. energy: -0.139 local terms energy: -68.713449 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -201.010644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.010644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.010644 (E_RNA) where: Base-Base interactions energy: -130.541 where: short stacking energy: -60.810 Base-Backbone interact. energy: -0.776 local terms energy: -69.694007 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.000 (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: 299 Temperature: 1.100000 Total energy: -161.263821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.263821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.263821 (E_RNA) where: Base-Base interactions energy: -93.427 where: short stacking energy: -42.773 Base-Backbone interact. energy: -0.017 local terms energy: -67.819640 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (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: 299 Temperature: 1.150000 Total energy: -160.690306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.690306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.690306 (E_RNA) where: Base-Base interactions energy: -99.221 where: short stacking energy: -46.836 Base-Backbone interact. energy: -0.454 local terms energy: -61.015040 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -106.577441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.577441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.577441 (E_RNA) where: Base-Base interactions energy: -51.048 where: short stacking energy: -35.071 Base-Backbone interact. energy: 0.395 local terms energy: -55.924467 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -91.473172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.473172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.473172 (E_RNA) where: Base-Base interactions energy: -35.697 where: short stacking energy: -27.398 Base-Backbone interact. energy: -0.985 local terms energy: -54.791431 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -86.131502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.131502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.131502 (E_RNA) where: Base-Base interactions energy: -33.298 where: short stacking energy: -33.298 Base-Backbone interact. energy: 0.319 local terms energy: -53.151764 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -81.581727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.581727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.581727 (E_RNA) where: Base-Base interactions energy: -43.736 where: short stacking energy: -24.214 Base-Backbone interact. energy: -0.237 local terms energy: -37.608596 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: 3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -242.466875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.466875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.466875 (E_RNA) where: Base-Base interactions energy: -160.811 where: short stacking energy: -73.417 Base-Backbone interact. energy: -0.006 local terms energy: -81.650069 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 0.950000 Total energy: -230.861178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.861178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.861178 (E_RNA) where: Base-Base interactions energy: -142.682 where: short stacking energy: -64.433 Base-Backbone interact. energy: -0.881 local terms energy: -87.297909 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -209.437118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.437118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.437118 (E_RNA) where: Base-Base interactions energy: -138.406 where: short stacking energy: -54.819 Base-Backbone interact. energy: -0.491 local terms energy: -70.540615 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -206.276216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.276216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.276216 (E_RNA) where: Base-Base interactions energy: -129.491 where: short stacking energy: -59.510 Base-Backbone interact. energy: -0.147 local terms energy: -76.638023 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -181.344383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.344383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.344383 (E_RNA) where: Base-Base interactions energy: -105.860 where: short stacking energy: -54.993 Base-Backbone interact. energy: -0.606 local terms energy: -74.878476 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 1.150000 Total energy: -115.305300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.305300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.305300 (E_RNA) where: Base-Base interactions energy: -58.829 where: short stacking energy: -34.826 Base-Backbone interact. energy: -0.968 local terms energy: -55.508611 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -9.316 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -6.907 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: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -98.835776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.835776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835776 (E_RNA) where: Base-Base interactions energy: -42.105 where: short stacking energy: -26.201 Base-Backbone interact. energy: -0.962 local terms energy: -55.768684 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -93.097548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.097548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.097548 (E_RNA) where: Base-Base interactions energy: -32.414 where: short stacking energy: -32.414 Base-Backbone interact. energy: -0.078 local terms energy: -60.605252 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -82.445401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.445401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.445401 (E_RNA) where: Base-Base interactions energy: -28.080 where: short stacking energy: -24.654 Base-Backbone interact. energy: -0.256 local terms energy: -54.108893 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -11.582 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -80.318084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.318084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.318084 (E_RNA) where: Base-Base interactions energy: -26.944 where: short stacking energy: -17.938 Base-Backbone interact. energy: 0.186 local terms energy: -53.560585 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -238.384701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.384701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.384701 (E_RNA) where: Base-Base interactions energy: -153.782 where: short stacking energy: -70.342 Base-Backbone interact. energy: -0.024 local terms energy: -84.578857 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (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: 301 Temperature: 0.950000 Total energy: -229.335625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.335625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.335625 (E_RNA) where: Base-Base interactions energy: -151.754 where: short stacking energy: -63.612 Base-Backbone interact. energy: -0.116 local terms energy: -77.465351 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -196.409227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.409227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.409227 (E_RNA) where: Base-Base interactions energy: -135.884 where: short stacking energy: -52.948 Base-Backbone interact. energy: -0.091 local terms energy: -60.434818 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -8.543 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: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -212.850538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.850538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.850538 (E_RNA) where: Base-Base interactions energy: -132.175 where: short stacking energy: -59.374 Base-Backbone interact. energy: -0.150 local terms energy: -80.526153 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -163.762645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.762645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.762645 (E_RNA) where: Base-Base interactions energy: -110.448 where: short stacking energy: -48.082 Base-Backbone interact. energy: -0.671 local terms energy: -52.643375 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -4.099 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -105.804136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.804136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.804136 (E_RNA) where: Base-Base interactions energy: -38.493 where: short stacking energy: -36.274 Base-Backbone interact. energy: -0.102 local terms energy: -67.209205 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -109.062495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.062495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.062495 (E_RNA) where: Base-Base interactions energy: -51.260 where: short stacking energy: -27.207 Base-Backbone interact. energy: -1.111 local terms energy: -56.691737 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -2.236 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: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -94.610804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.610804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.610804 (E_RNA) where: Base-Base interactions energy: -34.038 where: short stacking energy: -34.038 Base-Backbone interact. energy: -0.178 local terms energy: -60.395220 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -82.986411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.986411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.986411 (E_RNA) where: Base-Base interactions energy: -29.065 where: short stacking energy: -29.065 Base-Backbone interact. energy: -0.010 local terms energy: -53.911238 where: bonds (distance) C4'-P energy: -10.540 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -77.603232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.603232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.603232 (E_RNA) where: Base-Base interactions energy: -31.532 where: short stacking energy: -31.532 Base-Backbone interact. energy: -0.008 local terms energy: -46.064009 where: bonds (distance) C4'-P energy: -9.749 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -237.468236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.468236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.468236 (E_RNA) where: Base-Base interactions energy: -152.121 where: short stacking energy: -72.680 Base-Backbone interact. energy: -0.070 local terms energy: -85.277393 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -230.258626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.258626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.258626 (E_RNA) where: Base-Base interactions energy: -151.398 where: short stacking energy: -67.889 Base-Backbone interact. energy: -0.227 local terms energy: -78.634061 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -206.715034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.715034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.715034 (E_RNA) where: Base-Base interactions energy: -132.111 where: short stacking energy: -63.427 Base-Backbone interact. energy: -0.050 local terms energy: -74.554298 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -210.231562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.231562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.231562 (E_RNA) where: Base-Base interactions energy: -136.705 where: short stacking energy: -64.294 Base-Backbone interact. energy: 1.582 local terms energy: -75.108716 where: bonds (distance) C4'-P energy: -10.420 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.000 (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: 302 Temperature: 1.100000 Total energy: -164.146107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.146107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.146107 (E_RNA) where: Base-Base interactions energy: -102.363 where: short stacking energy: -38.560 Base-Backbone interact. energy: -0.719 local terms energy: -61.063866 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -94.403085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.403085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.403085 (E_RNA) where: Base-Base interactions energy: -48.795 where: short stacking energy: -26.056 Base-Backbone interact. energy: -0.100 local terms energy: -45.508460 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (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: 302 Temperature: 1.200000 Total energy: -98.768071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.768071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.768071 (E_RNA) where: Base-Base interactions energy: -41.778 where: short stacking energy: -24.593 Base-Backbone interact. energy: -0.241 local terms energy: -56.749458 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -86.864025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.864025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.864025 (E_RNA) where: Base-Base interactions energy: -41.143 where: short stacking energy: -27.735 Base-Backbone interact. energy: -0.318 local terms energy: -45.402272 where: bonds (distance) C4'-P energy: -6.640 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -77.685539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.685539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.685539 (E_RNA) where: Base-Base interactions energy: -36.063 where: short stacking energy: -30.473 Base-Backbone interact. energy: -0.232 local terms energy: -41.390993 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -10.087 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -4.255 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -103.381514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.381514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.381514 (E_RNA) where: Base-Base interactions energy: -35.658 where: short stacking energy: -35.658 Base-Backbone interact. energy: -0.155 local terms energy: -67.568305 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 0.900000 Total energy: -234.577960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.577960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.577960 (E_RNA) where: Base-Base interactions energy: -145.938 where: short stacking energy: -66.234 Base-Backbone interact. energy: -0.592 local terms energy: -88.048024 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -234.315363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.315363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.315363 (E_RNA) where: Base-Base interactions energy: -154.486 where: short stacking energy: -70.078 Base-Backbone interact. energy: -0.009 local terms energy: -79.820261 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -214.728056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.728056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.728056 (E_RNA) where: Base-Base interactions energy: -141.994 where: short stacking energy: -62.860 Base-Backbone interact. energy: -0.047 local terms energy: -72.686497 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.050000 Total energy: -197.042224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.042224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.042224 (E_RNA) where: Base-Base interactions energy: -117.154 where: short stacking energy: -56.110 Base-Backbone interact. energy: -0.589 local terms energy: -79.298563 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -164.027487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.027487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.027487 (E_RNA) where: Base-Base interactions energy: -96.785 where: short stacking energy: -49.179 Base-Backbone interact. energy: -0.057 local terms energy: -67.185487 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -107.538484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.538484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.538484 (E_RNA) where: Base-Base interactions energy: -43.495 where: short stacking energy: -32.818 Base-Backbone interact. energy: -0.507 local terms energy: -63.536258 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 1.200000 Total energy: -94.843850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.843850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.843850 (E_RNA) where: Base-Base interactions energy: -35.582 where: short stacking energy: -22.936 Base-Backbone interact. energy: -0.091 local terms energy: -59.170597 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -92.163900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.163900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.163900 (E_RNA) where: Base-Base interactions energy: -28.664 where: short stacking energy: -28.664 Base-Backbone interact. energy: -0.001 local terms energy: -63.498273 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -86.283771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.283771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.283771 (E_RNA) where: Base-Base interactions energy: -29.735 where: short stacking energy: -29.735 Base-Backbone interact. energy: -0.247 local terms energy: -56.301597 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -4.719 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -76.237025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.237025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.237025 (E_RNA) where: Base-Base interactions energy: -25.833 where: short stacking energy: -13.753 Base-Backbone interact. energy: -0.262 local terms energy: -50.142302 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -232.999954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.999954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.999954 (E_RNA) where: Base-Base interactions energy: -153.077 where: short stacking energy: -69.203 Base-Backbone interact. energy: -0.048 local terms energy: -79.874791 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -234.579992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.579992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.579992 (E_RNA) where: Base-Base interactions energy: -151.978 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.103 local terms energy: -82.499796 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -221.062614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.062614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.062614 (E_RNA) where: Base-Base interactions energy: -140.410 where: short stacking energy: -56.535 Base-Backbone interact. energy: -0.190 local terms energy: -80.462343 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.000 (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: 304 Temperature: 1.050000 Total energy: -210.762321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.762321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.762321 (E_RNA) where: Base-Base interactions energy: -129.928 where: short stacking energy: -66.204 Base-Backbone interact. energy: -0.708 local terms energy: -80.126800 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (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: 304 Temperature: 1.100000 Total energy: -159.892560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.892560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.892560 (E_RNA) where: Base-Base interactions energy: -98.696 where: short stacking energy: -42.596 Base-Backbone interact. energy: 1.969 local terms energy: -63.165606 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: 0.000 (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: 304 Temperature: 1.150000 Total energy: -108.767358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.767358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.767358 (E_RNA) where: Base-Base interactions energy: -46.385 where: short stacking energy: -43.119 Base-Backbone interact. energy: 1.040 local terms energy: -63.422492 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -92.550790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.550790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.550790 (E_RNA) where: Base-Base interactions energy: -30.448 where: short stacking energy: -25.363 Base-Backbone interact. energy: -0.207 local terms energy: -61.896150 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -91.541513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.541513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.541513 (E_RNA) where: Base-Base interactions energy: -36.740 where: short stacking energy: -28.191 Base-Backbone interact. energy: -0.102 local terms energy: -54.699828 where: bonds (distance) C4'-P energy: -8.089 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -98.523719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.523719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.523719 (E_RNA) where: Base-Base interactions energy: -53.082 where: short stacking energy: -34.180 Base-Backbone interact. energy: -0.058 local terms energy: -45.383782 where: bonds (distance) C4'-P energy: -5.988 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -75.029427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.029427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.029427 (E_RNA) where: Base-Base interactions energy: -19.097 where: short stacking energy: -12.555 Base-Backbone interact. energy: 0.576 local terms energy: -56.508783 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -240.218856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.218856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.218856 (E_RNA) where: Base-Base interactions energy: -159.411 where: short stacking energy: -77.594 Base-Backbone interact. energy: -0.143 local terms energy: -80.664973 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -228.461000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.461000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.461000 (E_RNA) where: Base-Base interactions energy: -147.093 where: short stacking energy: -66.340 Base-Backbone interact. energy: -0.049 local terms energy: -81.319014 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.000000 Total energy: -218.930042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.930042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.930042 (E_RNA) where: Base-Base interactions energy: -135.628 where: short stacking energy: -63.336 Base-Backbone interact. energy: -0.014 local terms energy: -83.288106 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -216.513343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.513343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.513343 (E_RNA) where: Base-Base interactions energy: -138.441 where: short stacking energy: -67.300 Base-Backbone interact. energy: -0.005 local terms energy: -78.067302 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.100000 Total energy: -166.160629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.160629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.160629 (E_RNA) where: Base-Base interactions energy: -97.763 where: short stacking energy: -52.796 Base-Backbone interact. energy: -0.282 local terms energy: -68.115779 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.150000 Total energy: -99.514970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.514970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.514970 (E_RNA) where: Base-Base interactions energy: -35.298 where: short stacking energy: -33.791 Base-Backbone interact. energy: -0.078 local terms energy: -64.138212 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 1.200000 Total energy: -93.521749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.521749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.521749 (E_RNA) where: Base-Base interactions energy: -40.550 where: short stacking energy: -31.434 Base-Backbone interact. energy: -0.299 local terms energy: -52.672466 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -97.567189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.567189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567189 (E_RNA) where: Base-Base interactions energy: -37.685 where: short stacking energy: -36.858 Base-Backbone interact. energy: 1.451 local terms energy: -61.333366 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -94.204726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.204726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.204726 (E_RNA) where: Base-Base interactions energy: -34.058 where: short stacking energy: -28.347 Base-Backbone interact. energy: 0.138 local terms energy: -60.284156 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -91.158018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.158018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.158018 (E_RNA) where: Base-Base interactions energy: -50.296 where: short stacking energy: -27.593 Base-Backbone interact. energy: -0.128 local terms energy: -40.734685 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -238.843422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.843422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.843422 (E_RNA) where: Base-Base interactions energy: -153.325 where: short stacking energy: -68.401 Base-Backbone interact. energy: -0.304 local terms energy: -85.213869 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -228.882746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.882746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.882746 (E_RNA) where: Base-Base interactions energy: -147.339 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.112 local terms energy: -81.431677 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 1.000000 Total energy: -229.966276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.966276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.966276 (E_RNA) where: Base-Base interactions energy: -154.376 where: short stacking energy: -65.364 Base-Backbone interact. energy: -0.110 local terms energy: -75.480787 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -207.004058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.004058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.004058 (E_RNA) where: Base-Base interactions energy: -128.177 where: short stacking energy: -65.500 Base-Backbone interact. energy: -0.161 local terms energy: -78.665836 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -155.130251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.130251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.130251 (E_RNA) where: Base-Base interactions energy: -97.124 where: short stacking energy: -42.117 Base-Backbone interact. energy: 0.040 local terms energy: -58.046012 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 1.150000 Total energy: -94.505476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.505476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.505476 (E_RNA) where: Base-Base interactions energy: -33.585 where: short stacking energy: -30.174 Base-Backbone interact. energy: -0.149 local terms energy: -60.771428 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -2.506 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: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -119.012426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.012426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.012426 (E_RNA) where: Base-Base interactions energy: -58.990 where: short stacking energy: -33.883 Base-Backbone interact. energy: -0.309 local terms energy: -59.713562 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -84.783637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.783637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.783637 (E_RNA) where: Base-Base interactions energy: -33.125 where: short stacking energy: -23.934 Base-Backbone interact. energy: -0.479 local terms energy: -51.179692 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -84.540547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.540547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.540547 (E_RNA) where: Base-Base interactions energy: -34.144 where: short stacking energy: -24.835 Base-Backbone interact. energy: -0.363 local terms energy: -50.033263 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -83.636204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.636204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.636204 (E_RNA) where: Base-Base interactions energy: -23.970 where: short stacking energy: -19.245 Base-Backbone interact. energy: -0.337 local terms energy: -59.329319 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -234.361127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.361127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.361127 (E_RNA) where: Base-Base interactions energy: -150.984 where: short stacking energy: -68.553 Base-Backbone interact. energy: -0.134 local terms energy: -83.242499 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -237.077285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.077285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.077285 (E_RNA) where: Base-Base interactions energy: -154.780 where: short stacking energy: -69.205 Base-Backbone interact. energy: -0.005 local terms energy: -82.292743 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -225.383340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.383340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.383340 (E_RNA) where: Base-Base interactions energy: -144.553 where: short stacking energy: -72.610 Base-Backbone interact. energy: -0.068 local terms energy: -80.761490 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (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: 307 Temperature: 1.050000 Total energy: -199.615295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.615295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.615295 (E_RNA) where: Base-Base interactions energy: -127.437 where: short stacking energy: -58.961 Base-Backbone interact. energy: -0.646 local terms energy: -71.533164 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (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: 307 Temperature: 1.100000 Total energy: -174.580884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.580884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.580884 (E_RNA) where: Base-Base interactions energy: -100.794 where: short stacking energy: -46.667 Base-Backbone interact. energy: -0.052 local terms energy: -73.735128 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -104.609145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.609145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.609145 (E_RNA) where: Base-Base interactions energy: -48.687 where: short stacking energy: -27.760 Base-Backbone interact. energy: -0.293 local terms energy: -55.629166 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -87.790502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.790502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.790502 (E_RNA) where: Base-Base interactions energy: -25.798 where: short stacking energy: -25.562 Base-Backbone interact. energy: -0.049 local terms energy: -61.944424 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -2.273 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: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -94.926133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.926133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.926133 (E_RNA) where: Base-Base interactions energy: -34.740 where: short stacking energy: -30.835 Base-Backbone interact. energy: -0.365 local terms energy: -59.820949 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -82.398383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.398383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.398383 (E_RNA) where: Base-Base interactions energy: -27.477 where: short stacking energy: -28.489 Base-Backbone interact. energy: -0.151 local terms energy: -54.769897 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -91.442624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.442624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.442624 (E_RNA) where: Base-Base interactions energy: -37.500 where: short stacking energy: -23.336 Base-Backbone interact. energy: -0.150 local terms energy: -53.792169 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 0.900000 Total energy: -248.007913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.007913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.007913 (E_RNA) where: Base-Base interactions energy: -164.221 where: short stacking energy: -74.915 Base-Backbone interact. energy: -0.003 local terms energy: -83.783882 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -23.013 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: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -233.879055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.879055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.879055 (E_RNA) where: Base-Base interactions energy: -147.683 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.001 local terms energy: -86.195290 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -24.087 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: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -237.476502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.476502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.476502 (E_RNA) where: Base-Base interactions energy: -158.761 where: short stacking energy: -77.308 Base-Backbone interact. energy: -0.224 local terms energy: -78.491832 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -7.610 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.050000 Total energy: -216.077989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.077989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.077989 (E_RNA) where: Base-Base interactions energy: -139.073 where: short stacking energy: -55.449 Base-Backbone interact. energy: -1.054 local terms energy: -75.950758 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 1.100000 Total energy: -170.006878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.006878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.006878 (E_RNA) where: Base-Base interactions energy: -96.835 where: short stacking energy: -56.500 Base-Backbone interact. energy: -0.023 local terms energy: -73.148438 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -13.329 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: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -105.421624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.421624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.421624 (E_RNA) where: Base-Base interactions energy: -50.075 where: short stacking energy: -45.236 Base-Backbone interact. energy: 6.955 local terms energy: -62.301637 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -97.329653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.329653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.329653 (E_RNA) where: Base-Base interactions energy: -38.876 where: short stacking energy: -29.739 Base-Backbone interact. energy: -0.184 local terms energy: -58.270237 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -89.903846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.903846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.903846 (E_RNA) where: Base-Base interactions energy: -25.102 where: short stacking energy: -23.439 Base-Backbone interact. energy: 0.109 local terms energy: -64.911734 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -88.778245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.778245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.778245 (E_RNA) where: Base-Base interactions energy: -34.536 where: short stacking energy: -23.784 Base-Backbone interact. energy: 0.065 local terms energy: -54.306900 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -0.329 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: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -71.130259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.130259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.130259 (E_RNA) where: Base-Base interactions energy: -18.906 where: short stacking energy: -6.421 Base-Backbone interact. energy: -0.601 local terms energy: -51.622736 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -10.177 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: 5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -233.843264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.843264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.843264 (E_RNA) where: Base-Base interactions energy: -153.086 where: short stacking energy: -64.894 Base-Backbone interact. energy: -0.070 local terms energy: -80.687553 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -232.344934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.344934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.344934 (E_RNA) where: Base-Base interactions energy: -147.556 where: short stacking energy: -64.712 Base-Backbone interact. energy: -0.012 local terms energy: -84.776933 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -225.794976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.794976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.794976 (E_RNA) where: Base-Base interactions energy: -145.754 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.054 local terms energy: -79.986768 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -212.437417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.437417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.437417 (E_RNA) where: Base-Base interactions energy: -138.850 where: short stacking energy: -68.410 Base-Backbone interact. energy: -0.078 local terms energy: -73.508660 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -10.472 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -160.483216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.483216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.483216 (E_RNA) where: Base-Base interactions energy: -101.803 where: short stacking energy: -42.866 Base-Backbone interact. energy: -0.894 local terms energy: -57.785792 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -9.096 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 1.150000 Total energy: -97.206158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.206158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.206158 (E_RNA) where: Base-Base interactions energy: -41.375 where: short stacking energy: -35.402 Base-Backbone interact. energy: -0.243 local terms energy: -55.587671 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -89.386642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.386642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.386642 (E_RNA) where: Base-Base interactions energy: -35.130 where: short stacking energy: -30.721 Base-Backbone interact. energy: -0.027 local terms energy: -54.229262 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -3.840 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: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -91.133901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.133901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.133901 (E_RNA) where: Base-Base interactions energy: -29.725 where: short stacking energy: -26.953 Base-Backbone interact. energy: -0.212 local terms energy: -61.196794 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -88.457924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.457924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.457924 (E_RNA) where: Base-Base interactions energy: -35.506 where: short stacking energy: -21.184 Base-Backbone interact. energy: -0.104 local terms energy: -52.847695 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -87.207510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.207510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.207510 (E_RNA) where: Base-Base interactions energy: -36.048 where: short stacking energy: -31.862 Base-Backbone interact. energy: -0.652 local terms energy: -50.508265 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 0.900000 Total energy: -238.333871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.333871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.333871 (E_RNA) where: Base-Base interactions energy: -157.797 where: short stacking energy: -75.218 Base-Backbone interact. energy: -0.239 local terms energy: -80.297808 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -222.577264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.577264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.577264 (E_RNA) where: Base-Base interactions energy: -140.900 where: short stacking energy: -60.516 Base-Backbone interact. energy: -0.038 local terms energy: -81.638795 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -21.549 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: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -214.954408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.954408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.954408 (E_RNA) where: Base-Base interactions energy: -145.531 where: short stacking energy: -58.855 Base-Backbone interact. energy: -0.018 local terms energy: -69.405030 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -214.201784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.201784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.201784 (E_RNA) where: Base-Base interactions energy: -135.930 where: short stacking energy: -63.665 Base-Backbone interact. energy: 0.194 local terms energy: -78.465959 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.100000 Total energy: -171.778765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.778765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.778765 (E_RNA) where: Base-Base interactions energy: -102.415 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.237 local terms energy: -69.126814 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.150000 Total energy: -109.841131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.841131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.841131 (E_RNA) where: Base-Base interactions energy: -43.419 where: short stacking energy: -40.007 Base-Backbone interact. energy: -0.408 local terms energy: -66.014019 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 1.200000 Total energy: -98.405247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.405247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.405247 (E_RNA) where: Base-Base interactions energy: -40.808 where: short stacking energy: -30.863 Base-Backbone interact. energy: -0.417 local terms energy: -57.180359 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: 0.354 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -81.171336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.171336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.171336 (E_RNA) where: Base-Base interactions energy: -30.158 where: short stacking energy: -18.814 Base-Backbone interact. energy: -0.198 local terms energy: -50.814496 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: 4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -90.295907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.295907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.295907 (E_RNA) where: Base-Base interactions energy: -34.607 where: short stacking energy: -30.794 Base-Backbone interact. energy: -0.099 local terms energy: -55.589886 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -81.702136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.702136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.702136 (E_RNA) where: Base-Base interactions energy: -24.767 where: short stacking energy: -24.767 Base-Backbone interact. energy: -0.105 local terms energy: -56.830179 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (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: 311 Temperature: 0.900000 Total energy: -236.742701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.742701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.742701 (E_RNA) where: Base-Base interactions energy: -156.808 where: short stacking energy: -70.369 Base-Backbone interact. energy: -0.122 local terms energy: -79.812180 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -20.346 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: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -227.486248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.486248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.486248 (E_RNA) where: Base-Base interactions energy: -149.684 where: short stacking energy: -67.509 Base-Backbone interact. energy: -0.723 local terms energy: -77.079030 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -199.686515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.686515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.686515 (E_RNA) where: Base-Base interactions energy: -128.146 where: short stacking energy: -59.302 Base-Backbone interact. energy: 1.372 local terms energy: -72.913183 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -215.194738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.194738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.194738 (E_RNA) where: Base-Base interactions energy: -142.750 where: short stacking energy: -64.918 Base-Backbone interact. energy: -0.012 local terms energy: -72.432965 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (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: 311 Temperature: 1.100000 Total energy: -153.962342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.962342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.962342 (E_RNA) where: Base-Base interactions energy: -90.461 where: short stacking energy: -47.011 Base-Backbone interact. energy: -0.072 local terms energy: -63.429871 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (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: 311 Temperature: 1.150000 Total energy: -105.667550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.667550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.667550 (E_RNA) where: Base-Base interactions energy: -40.019 where: short stacking energy: -40.619 Base-Backbone interact. energy: -0.071 local terms energy: -65.577841 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -115.799579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.799579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.799579 (E_RNA) where: Base-Base interactions energy: -54.201 where: short stacking energy: -53.808 Base-Backbone interact. energy: -0.004 local terms energy: -61.594387 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -8.605 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -93.193336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.193336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.193336 (E_RNA) where: Base-Base interactions energy: -37.800 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.596 local terms energy: -54.797506 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -79.580177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.580177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.580177 (E_RNA) where: Base-Base interactions energy: -27.037 where: short stacking energy: -27.037 Base-Backbone interact. energy: -0.171 local terms energy: -52.372464 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -92.283232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.283232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.283232 (E_RNA) where: Base-Base interactions energy: -31.352 where: short stacking energy: -28.150 Base-Backbone interact. energy: -0.091 local terms energy: -60.840267 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -228.767976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.767976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.767976 (E_RNA) where: Base-Base interactions energy: -143.337 where: short stacking energy: -72.351 Base-Backbone interact. energy: -0.153 local terms energy: -85.277935 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -240.575785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.575785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.575785 (E_RNA) where: Base-Base interactions energy: -159.310 where: short stacking energy: -72.707 Base-Backbone interact. energy: -0.001 local terms energy: -81.265021 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -228.194816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.194816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.194816 (E_RNA) where: Base-Base interactions energy: -147.888 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.003 local terms energy: -80.303527 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -187.093623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.093623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.093623 (E_RNA) where: Base-Base interactions energy: -113.257 where: short stacking energy: -55.866 Base-Backbone interact. energy: 0.145 local terms energy: -73.981454 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -155.441145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.441145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.441145 (E_RNA) where: Base-Base interactions energy: -84.164 where: short stacking energy: -41.244 Base-Backbone interact. energy: -0.098 local terms energy: -71.179768 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -124.866594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.866594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.866594 (E_RNA) where: Base-Base interactions energy: -61.138 where: short stacking energy: -31.208 Base-Backbone interact. energy: -0.625 local terms energy: -63.104126 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.000 (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: 312 Temperature: 1.200000 Total energy: -89.691275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.691275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.691275 (E_RNA) where: Base-Base interactions energy: -27.947 where: short stacking energy: -23.367 Base-Backbone interact. energy: -0.219 local terms energy: -61.525532 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: 2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -90.731245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.731245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.731245 (E_RNA) where: Base-Base interactions energy: -31.438 where: short stacking energy: -24.145 Base-Backbone interact. energy: -0.205 local terms energy: -59.088994 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -80.508088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.508088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.508088 (E_RNA) where: Base-Base interactions energy: -27.380 where: short stacking energy: -24.004 Base-Backbone interact. energy: -0.302 local terms energy: -52.825832 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -9.543 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -2.729 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -75.902244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.902244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.902244 (E_RNA) where: Base-Base interactions energy: -22.642 where: short stacking energy: -18.708 Base-Backbone interact. energy: -0.557 local terms energy: -52.703008 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: 6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -221.405776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.405776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.405776 (E_RNA) where: Base-Base interactions energy: -134.877 where: short stacking energy: -58.760 Base-Backbone interact. energy: -0.146 local terms energy: -86.382402 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -17.996 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: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -218.248499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.248499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.248499 (E_RNA) where: Base-Base interactions energy: -145.102 where: short stacking energy: -61.205 Base-Backbone interact. energy: -0.200 local terms energy: -72.946700 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -15.608 Dist. restrs. and SS energy: 0.000 (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: 313 Temperature: 1.000000 Total energy: -232.477951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.477951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.477951 (E_RNA) where: Base-Base interactions energy: -152.832 where: short stacking energy: -61.231 Base-Backbone interact. energy: -0.348 local terms energy: -79.298784 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -219.896326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.896326 (E_RNA) where: Base-Base interactions energy: -145.957 where: short stacking energy: -64.148 Base-Backbone interact. energy: -0.099 local terms energy: -73.841031 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -8.872 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -22.537 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: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -173.152325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.152325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.152325 (E_RNA) where: Base-Base interactions energy: -100.071 where: short stacking energy: -55.798 Base-Backbone interact. energy: -0.180 local terms energy: -72.901637 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -108.875914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.875914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.875914 (E_RNA) where: Base-Base interactions energy: -42.735 where: short stacking energy: -42.477 Base-Backbone interact. energy: -0.057 local terms energy: -66.083988 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -105.254825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.254825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.254825 (E_RNA) where: Base-Base interactions energy: -51.742 where: short stacking energy: -33.787 Base-Backbone interact. energy: -0.041 local terms energy: -53.471921 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -80.102159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.102159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.102159 (E_RNA) where: Base-Base interactions energy: -26.373 where: short stacking energy: -26.373 Base-Backbone interact. energy: 0.083 local terms energy: -53.811700 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -3.939 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: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -86.320334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.320334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.320334 (E_RNA) where: Base-Base interactions energy: -27.450 where: short stacking energy: -27.450 Base-Backbone interact. energy: -0.006 local terms energy: -58.864002 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -74.235161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.235161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.235161 (E_RNA) where: Base-Base interactions energy: -22.020 where: short stacking energy: -21.499 Base-Backbone interact. energy: -0.458 local terms energy: -51.757056 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -222.047406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.047406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.047406 (E_RNA) where: Base-Base interactions energy: -137.898 where: short stacking energy: -50.849 Base-Backbone interact. energy: -0.177 local terms energy: -83.972869 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -220.376950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.376950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.376950 (E_RNA) where: Base-Base interactions energy: -142.096 where: short stacking energy: -57.660 Base-Backbone interact. energy: -0.033 local terms energy: -78.247866 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -16.674 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -231.273729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.273729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.273729 (E_RNA) where: Base-Base interactions energy: -152.431 where: short stacking energy: -70.706 Base-Backbone interact. energy: -0.001 local terms energy: -78.841666 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.000 (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: 314 Temperature: 1.050000 Total energy: -220.464301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.464301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.464301 (E_RNA) where: Base-Base interactions energy: -142.329 where: short stacking energy: -63.074 Base-Backbone interact. energy: -0.011 local terms energy: -78.123950 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (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: 314 Temperature: 1.100000 Total energy: -136.499488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.499488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.499488 (E_RNA) where: Base-Base interactions energy: -78.269 where: short stacking energy: -35.459 Base-Backbone interact. energy: -0.185 local terms energy: -58.045516 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -9.844 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -150.655555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.655555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.655555 (E_RNA) where: Base-Base interactions energy: -86.154 where: short stacking energy: -44.569 Base-Backbone interact. energy: -0.595 local terms energy: -63.905996 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -14.129 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: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -103.049492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.049492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.049492 (E_RNA) where: Base-Base interactions energy: -52.395 where: short stacking energy: -35.935 Base-Backbone interact. energy: -0.079 local terms energy: -50.575640 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -4.274 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -87.701150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.701150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.701150 (E_RNA) where: Base-Base interactions energy: -27.201 where: short stacking energy: -22.239 Base-Backbone interact. energy: -0.007 local terms energy: -60.492771 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -91.786042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.786042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.786042 (E_RNA) where: Base-Base interactions energy: -28.948 where: short stacking energy: -26.784 Base-Backbone interact. energy: -1.327 local terms energy: -61.510819 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -79.305756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.305756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.305756 (E_RNA) where: Base-Base interactions energy: -27.612 where: short stacking energy: -18.408 Base-Backbone interact. energy: -1.152 local terms energy: -50.542077 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -226.535556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.535556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.535556 (E_RNA) where: Base-Base interactions energy: -150.010 where: short stacking energy: -68.227 Base-Backbone interact. energy: -1.331 local terms energy: -75.194477 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -222.777876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.777876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.777876 (E_RNA) where: Base-Base interactions energy: -148.658 where: short stacking energy: -60.472 Base-Backbone interact. energy: -0.007 local terms energy: -74.113725 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -216.037595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.037595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.037595 (E_RNA) where: Base-Base interactions energy: -148.499 where: short stacking energy: -71.153 Base-Backbone interact. energy: -0.007 local terms energy: -67.531630 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 1.050000 Total energy: -220.854347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.854347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.854347 (E_RNA) where: Base-Base interactions energy: -139.175 where: short stacking energy: -60.609 Base-Backbone interact. energy: -0.038 local terms energy: -81.641817 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (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: 315 Temperature: 1.100000 Total energy: -163.604460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.604460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.604460 (E_RNA) where: Base-Base interactions energy: -88.887 where: short stacking energy: -61.641 Base-Backbone interact. energy: -0.010 local terms energy: -74.707080 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -153.687368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.687368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.687368 (E_RNA) where: Base-Base interactions energy: -91.310 where: short stacking energy: -31.643 Base-Backbone interact. energy: -0.810 local terms energy: -61.567473 where: bonds (distance) C4'-P energy: -9.493 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -88.559953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.559953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.559953 (E_RNA) where: Base-Base interactions energy: -40.366 where: short stacking energy: -39.135 Base-Backbone interact. energy: -0.547 local terms energy: -47.646274 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -77.321140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.321140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.321140 (E_RNA) where: Base-Base interactions energy: -26.848 where: short stacking energy: -10.634 Base-Backbone interact. energy: -0.452 local terms energy: -50.021630 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: 1.635 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -82.163223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.163223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.163223 (E_RNA) where: Base-Base interactions energy: -29.920 where: short stacking energy: -17.843 Base-Backbone interact. energy: -0.396 local terms energy: -51.846987 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -9.555 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: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -77.329575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.329575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.329575 (E_RNA) where: Base-Base interactions energy: -37.737 where: short stacking energy: -15.828 Base-Backbone interact. energy: 0.672 local terms energy: -40.264028 where: bonds (distance) C4'-P energy: -8.453 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -4.683 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: 1.769 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -228.153866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.153866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.153866 (E_RNA) where: Base-Base interactions energy: -149.495 where: short stacking energy: -64.548 Base-Backbone interact. energy: -0.008 local terms energy: -78.651399 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -230.957478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.957478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.957478 (E_RNA) where: Base-Base interactions energy: -144.635 where: short stacking energy: -67.919 Base-Backbone interact. energy: -0.046 local terms energy: -86.275941 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -222.328979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.328979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.328979 (E_RNA) where: Base-Base interactions energy: -149.079 where: short stacking energy: -58.904 Base-Backbone interact. energy: -0.002 local terms energy: -73.248332 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -8.686 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -226.605135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.605135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.605135 (E_RNA) where: Base-Base interactions energy: -148.581 where: short stacking energy: -63.047 Base-Backbone interact. energy: -0.100 local terms energy: -77.924245 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.000 (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: 316 Temperature: 1.100000 Total energy: -169.974765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.974765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.974765 (E_RNA) where: Base-Base interactions energy: -102.842 where: short stacking energy: -53.260 Base-Backbone interact. energy: -0.660 local terms energy: -66.472682 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -186.995668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.995668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.995668 (E_RNA) where: Base-Base interactions energy: -117.287 where: short stacking energy: -52.073 Base-Backbone interact. energy: 1.635 local terms energy: -71.343544 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -95.475354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.475354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.475354 (E_RNA) where: Base-Base interactions energy: -34.942 where: short stacking energy: -34.942 Base-Backbone interact. energy: -0.201 local terms energy: -60.332412 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -0.782 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -90.356490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.356490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.356490 (E_RNA) where: Base-Base interactions energy: -38.951 where: short stacking energy: -35.311 Base-Backbone interact. energy: -0.008 local terms energy: -51.397437 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -81.268915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.268915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.268915 (E_RNA) where: Base-Base interactions energy: -38.596 where: short stacking energy: -29.447 Base-Backbone interact. energy: 0.256 local terms energy: -42.928928 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -0.745 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -110.411956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.411956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.411956 (E_RNA) where: Base-Base interactions energy: -66.495 where: short stacking energy: -33.044 Base-Backbone interact. energy: -0.010 local terms energy: -43.906481 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -6.084 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -4.099 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -227.350795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.350795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.350795 (E_RNA) where: Base-Base interactions energy: -147.615 where: short stacking energy: -54.320 Base-Backbone interact. energy: -0.483 local terms energy: -79.252593 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.000 (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: 317 Temperature: 0.950000 Total energy: -242.820640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.820640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.820640 (E_RNA) where: Base-Base interactions energy: -156.087 where: short stacking energy: -64.077 Base-Backbone interact. energy: -0.028 local terms energy: -86.704986 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -223.160932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.160932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.160932 (E_RNA) where: Base-Base interactions energy: -142.974 where: short stacking energy: -66.358 Base-Backbone interact. energy: -0.026 local terms energy: -80.160695 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -217.073232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.073232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.073232 (E_RNA) where: Base-Base interactions energy: -142.024 where: short stacking energy: -61.199 Base-Backbone interact. energy: -0.157 local terms energy: -74.892221 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -18.635 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -160.780313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.780313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.780313 (E_RNA) where: Base-Base interactions energy: -96.178 where: short stacking energy: -52.472 Base-Backbone interact. energy: -0.371 local terms energy: -64.231407 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -12.230 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 0.000 (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: 317 Temperature: 1.150000 Total energy: -191.140265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.140265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.140265 (E_RNA) where: Base-Base interactions energy: -111.005 where: short stacking energy: -49.768 Base-Backbone interact. energy: -0.071 local terms energy: -80.063980 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (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: 317 Temperature: 1.200000 Total energy: -89.813500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.813500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.813500 (E_RNA) where: Base-Base interactions energy: -30.930 where: short stacking energy: -29.805 Base-Backbone interact. energy: -0.052 local terms energy: -58.831839 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -9.335 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -99.171553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.171553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.171553 (E_RNA) where: Base-Base interactions energy: -36.798 where: short stacking energy: -26.541 Base-Backbone interact. energy: -0.719 local terms energy: -61.654672 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -85.698650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.698650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.698650 (E_RNA) where: Base-Base interactions energy: -32.623 where: short stacking energy: -31.816 Base-Backbone interact. energy: -0.191 local terms energy: -52.884529 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -87.682227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.682227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.682227 (E_RNA) where: Base-Base interactions energy: -31.320 where: short stacking energy: -23.696 Base-Backbone interact. energy: -0.427 local terms energy: -55.934934 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 0.900000 Total energy: -238.011495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.011495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.011495 (E_RNA) where: Base-Base interactions energy: -153.930 where: short stacking energy: -65.246 Base-Backbone interact. energy: -0.000 local terms energy: -84.081355 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 0.950000 Total energy: -225.899984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.899984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.899984 (E_RNA) where: Base-Base interactions energy: -142.956 where: short stacking energy: -62.962 Base-Backbone interact. energy: -0.006 local terms energy: -82.937565 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -222.160842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.160842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.160842 (E_RNA) where: Base-Base interactions energy: -136.546 where: short stacking energy: -58.107 Base-Backbone interact. energy: -0.099 local terms energy: -85.515996 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.050000 Total energy: -225.780779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.780779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.780779 (E_RNA) where: Base-Base interactions energy: -148.147 where: short stacking energy: -68.710 Base-Backbone interact. energy: -0.004 local terms energy: -77.629306 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 1.100000 Total energy: -195.269395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.269395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.269395 (E_RNA) where: Base-Base interactions energy: -120.226 where: short stacking energy: -60.644 Base-Backbone interact. energy: -0.173 local terms energy: -74.869456 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -142.312387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.312387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.312387 (E_RNA) where: Base-Base interactions energy: -83.715 where: short stacking energy: -36.884 Base-Backbone interact. energy: -0.474 local terms energy: -58.123141 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -98.046257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.046257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.046257 (E_RNA) where: Base-Base interactions energy: -43.607 where: short stacking energy: -19.948 Base-Backbone interact. energy: 0.230 local terms energy: -54.669515 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: 0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -81.933282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.933282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.933282 (E_RNA) where: Base-Base interactions energy: -27.656 where: short stacking energy: -23.608 Base-Backbone interact. energy: -0.189 local terms energy: -54.087861 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -9.984 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -84.493109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.493109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.493109 (E_RNA) where: Base-Base interactions energy: -34.331 where: short stacking energy: -24.652 Base-Backbone interact. energy: 0.149 local terms energy: -50.311462 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: 4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -83.048293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.048293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.048293 (E_RNA) where: Base-Base interactions energy: -28.784 where: short stacking energy: -19.668 Base-Backbone interact. energy: -0.170 local terms energy: -54.094605 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -241.792100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.792100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.792100 (E_RNA) where: Base-Base interactions energy: -159.366 where: short stacking energy: -69.252 Base-Backbone interact. energy: -0.003 local terms energy: -82.423673 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -230.707389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.707389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.707389 (E_RNA) where: Base-Base interactions energy: -154.838 where: short stacking energy: -67.664 Base-Backbone interact. energy: -0.003 local terms energy: -75.866455 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -221.443824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.443824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.443824 (E_RNA) where: Base-Base interactions energy: -135.551 where: short stacking energy: -61.494 Base-Backbone interact. energy: -0.010 local terms energy: -85.882997 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.050000 Total energy: -220.967191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.967191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.967191 (E_RNA) where: Base-Base interactions energy: -139.251 where: short stacking energy: -63.347 Base-Backbone interact. energy: -0.016 local terms energy: -81.700354 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.100000 Total energy: -175.261202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.261202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.261202 (E_RNA) where: Base-Base interactions energy: -114.862 where: short stacking energy: -49.069 Base-Backbone interact. energy: -0.360 local terms energy: -60.039330 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 1.150000 Total energy: -100.731840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.731840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.731840 (E_RNA) where: Base-Base interactions energy: -50.437 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.475 local terms energy: -49.819657 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -10.399 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -101.283728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.283728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.283728 (E_RNA) where: Base-Base interactions energy: -41.788 where: short stacking energy: -40.852 Base-Backbone interact. energy: -0.470 local terms energy: -59.025360 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -6.640 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -85.673900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.673900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.673900 (E_RNA) where: Base-Base interactions energy: -31.154 where: short stacking energy: -25.937 Base-Backbone interact. energy: -0.325 local terms energy: -54.194380 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: 1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -93.634814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.634814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.634814 (E_RNA) where: Base-Base interactions energy: -50.249 where: short stacking energy: -27.202 Base-Backbone interact. energy: 1.055 local terms energy: -44.441548 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -0.661 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -84.138986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.138986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.138986 (E_RNA) where: Base-Base interactions energy: -27.313 where: short stacking energy: -27.313 Base-Backbone interact. energy: -0.304 local terms energy: -56.521406 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -237.097257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.097257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.097257 (E_RNA) where: Base-Base interactions energy: -158.911 where: short stacking energy: -68.962 Base-Backbone interact. energy: -0.152 local terms energy: -78.034568 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -225.375052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.375052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.375052 (E_RNA) where: Base-Base interactions energy: -143.306 where: short stacking energy: -63.253 Base-Backbone interact. energy: -0.216 local terms energy: -81.853269 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -218.866518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.866518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.866518 (E_RNA) where: Base-Base interactions energy: -140.996 where: short stacking energy: -63.048 Base-Backbone interact. energy: -0.114 local terms energy: -77.756039 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.050000 Total energy: -210.377912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.377912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.377912 (E_RNA) where: Base-Base interactions energy: -128.987 where: short stacking energy: -61.339 Base-Backbone interact. energy: -0.009 local terms energy: -81.381805 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 1.100000 Total energy: -142.996054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.996054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.996054 (E_RNA) where: Base-Base interactions energy: -75.560 where: short stacking energy: -35.150 Base-Backbone interact. energy: -0.705 local terms energy: -66.730684 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -10.698 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: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -111.519024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.519024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.519024 (E_RNA) where: Base-Base interactions energy: -52.297 where: short stacking energy: -33.404 Base-Backbone interact. energy: -0.805 local terms energy: -58.417111 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -1.214 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: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -85.947779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.947779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.947779 (E_RNA) where: Base-Base interactions energy: -33.061 where: short stacking energy: -33.452 Base-Backbone interact. energy: 0.571 local terms energy: -53.457417 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -80.017013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.017013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.017013 (E_RNA) where: Base-Base interactions energy: -26.860 where: short stacking energy: -26.860 Base-Backbone interact. energy: -0.458 local terms energy: -52.698862 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -82.588539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.588539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.588539 (E_RNA) where: Base-Base interactions energy: -25.497 where: short stacking energy: -19.366 Base-Backbone interact. energy: -0.072 local terms energy: -57.019301 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -75.920275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.920275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.920275 (E_RNA) where: Base-Base interactions energy: -22.209 where: short stacking energy: -23.709 Base-Backbone interact. energy: 0.221 local terms energy: -53.932382 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -1.677 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -242.202480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.202480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.202480 (E_RNA) where: Base-Base interactions energy: -162.459 where: short stacking energy: -67.475 Base-Backbone interact. energy: 0.258 local terms energy: -80.002288 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -232.994737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.994737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.994737 (E_RNA) where: Base-Base interactions energy: -146.246 where: short stacking energy: -59.752 Base-Backbone interact. energy: -0.016 local terms energy: -86.732974 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.000 (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: 321 Temperature: 1.000000 Total energy: -236.036841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.036841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.036841 (E_RNA) where: Base-Base interactions energy: -151.270 where: short stacking energy: -60.169 Base-Backbone interact. energy: 0.566 local terms energy: -85.333035 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -21.054 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: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -202.283418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.283418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.283418 (E_RNA) where: Base-Base interactions energy: -128.066 where: short stacking energy: -60.232 Base-Backbone interact. energy: -0.001 local terms energy: -74.216884 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -19.824 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: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -144.661904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.661904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.661904 (E_RNA) where: Base-Base interactions energy: -82.555 where: short stacking energy: -48.180 Base-Backbone interact. energy: -0.286 local terms energy: -61.820925 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -110.741645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.741645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.741645 (E_RNA) where: Base-Base interactions energy: -61.443 where: short stacking energy: -30.130 Base-Backbone interact. energy: -0.290 local terms energy: -49.008418 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -9.878 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -98.187923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.187923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.187923 (E_RNA) where: Base-Base interactions energy: -50.644 where: short stacking energy: -33.315 Base-Backbone interact. energy: 0.640 local terms energy: -48.184341 where: bonds (distance) C4'-P energy: -9.628 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -2.362 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: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -98.440821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.440821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.440821 (E_RNA) where: Base-Base interactions energy: -42.308 where: short stacking energy: -25.719 Base-Backbone interact. energy: 0.225 local terms energy: -56.358277 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -11.695 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: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -104.653407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.653407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.653407 (E_RNA) where: Base-Base interactions energy: -54.964 where: short stacking energy: -40.660 Base-Backbone interact. energy: -1.158 local terms energy: -48.531359 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -3.379 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -81.109756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.109756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.109756 (E_RNA) where: Base-Base interactions energy: -27.435 where: short stacking energy: -23.235 Base-Backbone interact. energy: 0.689 local terms energy: -54.363866 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -242.059701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.059701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.059701 (E_RNA) where: Base-Base interactions energy: -162.187 where: short stacking energy: -74.271 Base-Backbone interact. energy: -0.004 local terms energy: -79.867789 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -236.451302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.451302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.451302 (E_RNA) where: Base-Base interactions energy: -152.721 where: short stacking energy: -73.649 Base-Backbone interact. energy: -0.202 local terms energy: -83.527867 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -230.401465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.401465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.401465 (E_RNA) where: Base-Base interactions energy: -149.433 where: short stacking energy: -62.840 Base-Backbone interact. energy: -0.003 local terms energy: -80.965459 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (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: 322 Temperature: 1.050000 Total energy: -203.430589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.430589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.430589 (E_RNA) where: Base-Base interactions energy: -123.165 where: short stacking energy: -62.440 Base-Backbone interact. energy: 0.653 local terms energy: -80.918340 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -110.776075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.776075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.776075 (E_RNA) where: Base-Base interactions energy: -48.760 where: short stacking energy: -40.843 Base-Backbone interact. energy: -0.237 local terms energy: -61.779027 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -142.969583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.969583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.969583 (E_RNA) where: Base-Base interactions energy: -87.753 where: short stacking energy: -43.958 Base-Backbone interact. energy: -0.115 local terms energy: -55.101851 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -0.224 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -94.743523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.743523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.743523 (E_RNA) where: Base-Base interactions energy: -32.238 where: short stacking energy: -32.238 Base-Backbone interact. energy: -0.169 local terms energy: -62.336965 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -90.724384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.724384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.724384 (E_RNA) where: Base-Base interactions energy: -45.920 where: short stacking energy: -10.670 Base-Backbone interact. energy: 0.290 local terms energy: -45.094889 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: 5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -77.740958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.740958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.740958 (E_RNA) where: Base-Base interactions energy: -21.968 where: short stacking energy: -23.184 Base-Backbone interact. energy: -0.203 local terms energy: -55.569674 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -78.879812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.879812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.879812 (E_RNA) where: Base-Base interactions energy: -21.036 where: short stacking energy: -21.036 Base-Backbone interact. energy: -0.165 local terms energy: -57.678217 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -240.368111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.368111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.368111 (E_RNA) where: Base-Base interactions energy: -160.658 where: short stacking energy: -69.021 Base-Backbone interact. energy: -0.042 local terms energy: -79.668210 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -231.276943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.276943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.276943 (E_RNA) where: Base-Base interactions energy: -148.104 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.189 local terms energy: -82.983322 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -223.347926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.347926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.347926 (E_RNA) where: Base-Base interactions energy: -145.830 where: short stacking energy: -60.616 Base-Backbone interact. energy: -0.838 local terms energy: -76.680119 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -18.195 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -212.427519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.427519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.427519 (E_RNA) where: Base-Base interactions energy: -136.194 where: short stacking energy: -59.934 Base-Backbone interact. energy: -0.159 local terms energy: -76.074327 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 1.100000 Total energy: -119.361238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.361238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.361238 (E_RNA) where: Base-Base interactions energy: -57.635 where: short stacking energy: -47.492 Base-Backbone interact. energy: -0.122 local terms energy: -61.604270 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -7.797 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -156.894090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.894090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.894090 (E_RNA) where: Base-Base interactions energy: -92.622 where: short stacking energy: -35.750 Base-Backbone interact. energy: -0.167 local terms energy: -64.104928 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -101.445402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.445402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.445402 (E_RNA) where: Base-Base interactions energy: -53.807 where: short stacking energy: -19.713 Base-Backbone interact. energy: -0.183 local terms energy: -47.455693 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: 2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -96.448981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.448981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.448981 (E_RNA) where: Base-Base interactions energy: -56.587 where: short stacking energy: -24.402 Base-Backbone interact. energy: -0.126 local terms energy: -39.736007 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: 2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -111.485433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.485433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.485433 (E_RNA) where: Base-Base interactions energy: -60.268 where: short stacking energy: -38.334 Base-Backbone interact. energy: -0.050 local terms energy: -51.167436 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -4.382 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -79.908237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.908237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.908237 (E_RNA) where: Base-Base interactions energy: -32.181 where: short stacking energy: -31.422 Base-Backbone interact. energy: -0.070 local terms energy: -47.657647 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -10.006 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -235.306056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.306056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.306056 (E_RNA) where: Base-Base interactions energy: -152.592 where: short stacking energy: -62.992 Base-Backbone interact. energy: -0.218 local terms energy: -82.495701 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (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: 324 Temperature: 0.950000 Total energy: -234.170307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.170307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.170307 (E_RNA) where: Base-Base interactions energy: -155.607 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.002 local terms energy: -78.561986 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -226.438532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.438532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.438532 (E_RNA) where: Base-Base interactions energy: -144.177 where: short stacking energy: -70.279 Base-Backbone interact. energy: -0.000 local terms energy: -82.260685 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -24.077 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -224.915435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.915435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.915435 (E_RNA) where: Base-Base interactions energy: -153.974 where: short stacking energy: -69.121 Base-Backbone interact. energy: -1.093 local terms energy: -69.848522 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.000 (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: 324 Temperature: 1.100000 Total energy: -182.439010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.439010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.439010 (E_RNA) where: Base-Base interactions energy: -113.892 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.039 local terms energy: -68.507767 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 0.000 (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: 324 Temperature: 1.150000 Total energy: -95.496370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.496370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.496370 (E_RNA) where: Base-Base interactions energy: -35.530 where: short stacking energy: -31.298 Base-Backbone interact. energy: -0.164 local terms energy: -59.802602 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (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: 324 Temperature: 1.200000 Total energy: -97.364700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.364700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.364700 (E_RNA) where: Base-Base interactions energy: -39.122 where: short stacking energy: -19.348 Base-Backbone interact. energy: 0.145 local terms energy: -58.387208 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: 2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -87.255976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.255976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.255976 (E_RNA) where: Base-Base interactions energy: -26.638 where: short stacking energy: -22.952 Base-Backbone interact. energy: -0.077 local terms energy: -60.540503 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -89.901082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.901082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.901082 (E_RNA) where: Base-Base interactions energy: -29.946 where: short stacking energy: -29.946 Base-Backbone interact. energy: 0.778 local terms energy: -60.733702 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -78.427631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.427631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.427631 (E_RNA) where: Base-Base interactions energy: -30.078 where: short stacking energy: -19.428 Base-Backbone interact. energy: -0.318 local terms energy: -48.031990 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: 3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -238.534075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.534075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.534075 (E_RNA) where: Base-Base interactions energy: -158.361 where: short stacking energy: -67.199 Base-Backbone interact. energy: -0.005 local terms energy: -80.167259 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 0.950000 Total energy: -230.731953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.731953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.731953 (E_RNA) where: Base-Base interactions energy: -146.052 where: short stacking energy: -68.468 Base-Backbone interact. energy: -0.242 local terms energy: -84.437346 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 1.000000 Total energy: -232.051006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.051006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.051006 (E_RNA) where: Base-Base interactions energy: -146.395 where: short stacking energy: -67.730 Base-Backbone interact. energy: 0.551 local terms energy: -86.206797 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 1.050000 Total energy: -210.432912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.432912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.432912 (E_RNA) where: Base-Base interactions energy: -132.829 where: short stacking energy: -66.152 Base-Backbone interact. energy: -0.075 local terms energy: -77.528835 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -207.410473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.410473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.410473 (E_RNA) where: Base-Base interactions energy: -133.561 where: short stacking energy: -57.632 Base-Backbone interact. energy: -0.069 local terms energy: -73.780480 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -19.939 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: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -113.498265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.498265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498265 (E_RNA) where: Base-Base interactions energy: -47.693 where: short stacking energy: -38.406 Base-Backbone interact. energy: -0.301 local terms energy: -65.504235 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -94.561005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.561005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.561005 (E_RNA) where: Base-Base interactions energy: -31.563 where: short stacking energy: -29.080 Base-Backbone interact. energy: -0.022 local terms energy: -62.975355 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -94.638386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.638386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.638386 (E_RNA) where: Base-Base interactions energy: -33.496 where: short stacking energy: -29.640 Base-Backbone interact. energy: 1.397 local terms energy: -62.539057 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -7.329 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -81.242750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.242750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.242750 (E_RNA) where: Base-Base interactions energy: -34.651 where: short stacking energy: -18.911 Base-Backbone interact. energy: -0.229 local terms energy: -46.363315 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -9.576 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -84.300386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.300386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.300386 (E_RNA) where: Base-Base interactions energy: -28.897 where: short stacking energy: -26.261 Base-Backbone interact. energy: -0.205 local terms energy: -55.198391 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -237.379052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.379052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.379052 (E_RNA) where: Base-Base interactions energy: -154.208 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.008 local terms energy: -83.162809 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 0.950000 Total energy: -231.568063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.568063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.568063 (E_RNA) where: Base-Base interactions energy: -145.610 where: short stacking energy: -66.753 Base-Backbone interact. energy: -0.034 local terms energy: -85.923711 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 1.000000 Total energy: -227.648212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.648212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.648212 (E_RNA) where: Base-Base interactions energy: -153.171 where: short stacking energy: -65.451 Base-Backbone interact. energy: -0.043 local terms energy: -74.433856 where: bonds (distance) C4'-P energy: -10.548 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -21.501 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: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -196.015096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.015096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.015096 (E_RNA) where: Base-Base interactions energy: -121.536 where: short stacking energy: -64.420 Base-Backbone interact. energy: -0.080 local terms energy: -74.398683 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -17.918 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: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -209.328144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.328144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.328144 (E_RNA) where: Base-Base interactions energy: -133.348 where: short stacking energy: -57.730 Base-Backbone interact. energy: 0.185 local terms energy: -76.164712 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 1.150000 Total energy: -114.024627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.024627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.024627 (E_RNA) where: Base-Base interactions energy: -62.754 where: short stacking energy: -33.619 Base-Backbone interact. energy: -0.231 local terms energy: -51.039368 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -111.175020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.175020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.175020 (E_RNA) where: Base-Base interactions energy: -44.627 where: short stacking energy: -39.028 Base-Backbone interact. energy: -0.053 local terms energy: -66.494946 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -89.605965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.605965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.605965 (E_RNA) where: Base-Base interactions energy: -40.158 where: short stacking energy: -24.346 Base-Backbone interact. energy: 0.103 local terms energy: -49.550470 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -6.417 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -78.520683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.520683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.520683 (E_RNA) where: Base-Base interactions energy: -25.336 where: short stacking energy: -27.136 Base-Backbone interact. energy: -0.165 local terms energy: -53.019899 where: bonds (distance) C4'-P energy: -9.463 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -76.726001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.726001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.726001 (E_RNA) where: Base-Base interactions energy: -22.778 where: short stacking energy: -22.778 Base-Backbone interact. energy: -0.188 local terms energy: -53.760539 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: 2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -241.061153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.061153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.061153 (E_RNA) where: Base-Base interactions energy: -155.785 where: short stacking energy: -71.024 Base-Backbone interact. energy: -0.674 local terms energy: -84.602074 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 0.950000 Total energy: -235.099199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.099199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.099199 (E_RNA) where: Base-Base interactions energy: -144.689 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.471 local terms energy: -89.939528 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -227.159297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.159297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.159297 (E_RNA) where: Base-Base interactions energy: -144.044 where: short stacking energy: -64.209 Base-Backbone interact. energy: -0.513 local terms energy: -82.601757 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -194.556438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.556438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.556438 (E_RNA) where: Base-Base interactions energy: -118.569 where: short stacking energy: -64.764 Base-Backbone interact. energy: -0.006 local terms energy: -75.981460 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.100000 Total energy: -200.114230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.114230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.114230 (E_RNA) where: Base-Base interactions energy: -133.526 where: short stacking energy: -64.342 Base-Backbone interact. energy: -0.288 local terms energy: -66.299727 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -103.799988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.799988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.799988 (E_RNA) where: Base-Base interactions energy: -42.112 where: short stacking energy: -27.484 Base-Backbone interact. energy: -0.019 local terms energy: -61.669556 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.200000 Total energy: -92.113789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.113789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.113789 (E_RNA) where: Base-Base interactions energy: -29.166 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.558 local terms energy: -62.390127 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -94.325854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.325854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.325854 (E_RNA) where: Base-Base interactions energy: -44.219 where: short stacking energy: -21.220 Base-Backbone interact. energy: -0.044 local terms energy: -50.063436 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -131.322090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.322090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.322090 (E_RNA) where: Base-Base interactions energy: -75.717 where: short stacking energy: -36.877 Base-Backbone interact. energy: -0.980 local terms energy: -54.625800 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -82.035079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.035079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.035079 (E_RNA) where: Base-Base interactions energy: -33.749 where: short stacking energy: -33.617 Base-Backbone interact. energy: 0.049 local terms energy: -48.335898 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -6.809 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -231.577727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.577727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.577727 (E_RNA) where: Base-Base interactions energy: -146.657 where: short stacking energy: -62.854 Base-Backbone interact. energy: 0.487 local terms energy: -85.407577 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -18.226 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: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -227.593520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.593520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.593520 (E_RNA) where: Base-Base interactions energy: -145.344 where: short stacking energy: -68.532 Base-Backbone interact. energy: -0.817 local terms energy: -81.432566 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.000000 Total energy: -224.662199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.662199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.662199 (E_RNA) where: Base-Base interactions energy: -140.017 where: short stacking energy: -60.559 Base-Backbone interact. energy: -0.351 local terms energy: -84.293930 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.050000 Total energy: -179.978268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.978268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.978268 (E_RNA) where: Base-Base interactions energy: -109.906 where: short stacking energy: -53.432 Base-Backbone interact. energy: -0.079 local terms energy: -69.993229 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -216.109432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.109432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.109432 (E_RNA) where: Base-Base interactions energy: -151.265 where: short stacking energy: -65.917 Base-Backbone interact. energy: -0.345 local terms energy: -64.499747 where: bonds (distance) C4'-P energy: -10.072 bonds (distance) P-C4' energy: -8.773 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.150000 Total energy: -102.063079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.063079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.063079 (E_RNA) where: Base-Base interactions energy: -28.935 where: short stacking energy: -26.888 Base-Backbone interact. energy: -0.088 local terms energy: -73.040036 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -96.704094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.704094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.704094 (E_RNA) where: Base-Base interactions energy: -35.243 where: short stacking energy: -29.043 Base-Backbone interact. energy: 1.242 local terms energy: -62.702465 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -103.493005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.493005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.493005 (E_RNA) where: Base-Base interactions energy: -49.750 where: short stacking energy: -42.936 Base-Backbone interact. energy: -1.254 local terms energy: -52.489474 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -89.571831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.571831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.571831 (E_RNA) where: Base-Base interactions energy: -39.984 where: short stacking energy: -24.802 Base-Backbone interact. energy: -0.230 local terms energy: -49.357807 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -88.353918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.353918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.353918 (E_RNA) where: Base-Base interactions energy: -39.156 where: short stacking energy: -15.918 Base-Backbone interact. energy: -0.121 local terms energy: -49.076889 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: 2.166 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -237.179550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.179550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.179550 (E_RNA) where: Base-Base interactions energy: -150.093 where: short stacking energy: -64.017 Base-Backbone interact. energy: -0.002 local terms energy: -87.084206 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -20.447 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -229.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.029361 (E_RNA) where: Base-Base interactions energy: -150.317 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.000 local terms energy: -78.711764 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.000000 Total energy: -228.061062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.061062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.061062 (E_RNA) where: Base-Base interactions energy: -148.687 where: short stacking energy: -67.924 Base-Backbone interact. energy: 0.350 local terms energy: -79.723294 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -202.259192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.259192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.259192 (E_RNA) where: Base-Base interactions energy: -117.177 where: short stacking energy: -61.518 Base-Backbone interact. energy: -0.003 local terms energy: -85.078797 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -198.071993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.071993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.071993 (E_RNA) where: Base-Base interactions energy: -125.266 where: short stacking energy: -66.060 Base-Backbone interact. energy: -0.661 local terms energy: -72.144957 where: bonds (distance) C4'-P energy: -10.730 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 1.150000 Total energy: -104.727737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.727737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.727737 (E_RNA) where: Base-Base interactions energy: -48.380 where: short stacking energy: -36.741 Base-Backbone interact. energy: -0.358 local terms energy: -55.989266 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -100.454309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.454309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.454309 (E_RNA) where: Base-Base interactions energy: -45.198 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.143 local terms energy: -55.112985 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -83.561498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.561498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.561498 (E_RNA) where: Base-Base interactions energy: -37.857 where: short stacking energy: -23.360 Base-Backbone interact. energy: -0.323 local terms energy: -45.381312 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -8.905 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -1.549 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: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -84.991654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.991654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.991654 (E_RNA) where: Base-Base interactions energy: -28.973 where: short stacking energy: -22.996 Base-Backbone interact. energy: -0.296 local terms energy: -55.723103 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: 3.626 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -85.461368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.461368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.461368 (E_RNA) where: Base-Base interactions energy: -33.853 where: short stacking energy: -32.158 Base-Backbone interact. energy: 1.775 local terms energy: -53.383250 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -241.704602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.704602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.704602 (E_RNA) where: Base-Base interactions energy: -156.748 where: short stacking energy: -74.253 Base-Backbone interact. energy: 0.192 local terms energy: -85.148507 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -24.125 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 0.950000 Total energy: -229.733848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.733848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.733848 (E_RNA) where: Base-Base interactions energy: -148.764 where: short stacking energy: -66.994 Base-Backbone interact. energy: 0.674 local terms energy: -81.642976 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -21.782 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: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -222.531019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.531019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.531019 (E_RNA) where: Base-Base interactions energy: -143.358 where: short stacking energy: -65.881 Base-Backbone interact. energy: -0.435 local terms energy: -78.737920 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 1.050000 Total energy: -191.575015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.575015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.575015 (E_RNA) where: Base-Base interactions energy: -118.019 where: short stacking energy: -59.866 Base-Backbone interact. energy: -0.026 local terms energy: -73.530132 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 1.100000 Total energy: -195.030492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.030492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.030492 (E_RNA) where: Base-Base interactions energy: -120.849 where: short stacking energy: -58.362 Base-Backbone interact. energy: -0.160 local terms energy: -74.020966 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -100.533651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.533651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.533651 (E_RNA) where: Base-Base interactions energy: -47.852 where: short stacking energy: -34.779 Base-Backbone interact. energy: -0.791 local terms energy: -51.890898 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -105.107909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.107909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.107909 (E_RNA) where: Base-Base interactions energy: -44.271 where: short stacking energy: -25.910 Base-Backbone interact. energy: -0.638 local terms energy: -60.199322 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -88.902284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.902284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.902284 (E_RNA) where: Base-Base interactions energy: -37.827 where: short stacking energy: -24.657 Base-Backbone interact. energy: -0.115 local terms energy: -50.960031 where: bonds (distance) C4'-P energy: -9.454 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -102.082577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.082577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.082577 (E_RNA) where: Base-Base interactions energy: -56.038 where: short stacking energy: -40.702 Base-Backbone interact. energy: -0.034 local terms energy: -46.010358 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -2.665 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -11.181 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: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -88.348510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.348510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.348510 (E_RNA) where: Base-Base interactions energy: -41.138 where: short stacking energy: -32.960 Base-Backbone interact. energy: -0.349 local terms energy: -46.861469 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -9.737 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: 0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -241.476804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.476804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.476804 (E_RNA) where: Base-Base interactions energy: -155.080 where: short stacking energy: -70.736 Base-Backbone interact. energy: -0.004 local terms energy: -86.392972 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -228.547153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.547153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.547153 (E_RNA) where: Base-Base interactions energy: -152.881 where: short stacking energy: -72.262 Base-Backbone interact. energy: -0.081 local terms energy: -75.584228 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 1.000000 Total energy: -205.277661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.277661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.277661 (E_RNA) where: Base-Base interactions energy: -123.072 where: short stacking energy: -58.211 Base-Backbone interact. energy: -0.022 local terms energy: -82.183629 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 1.050000 Total energy: -207.786609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.786609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.786609 (E_RNA) where: Base-Base interactions energy: -127.299 where: short stacking energy: -53.616 Base-Backbone interact. energy: -0.629 local terms energy: -79.858060 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 1.100000 Total energy: -182.957658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.957658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.957658 (E_RNA) where: Base-Base interactions energy: -113.629 where: short stacking energy: -58.740 Base-Backbone interact. energy: -0.049 local terms energy: -69.279789 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -107.187819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.187819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.187819 (E_RNA) where: Base-Base interactions energy: -49.265 where: short stacking energy: -45.717 Base-Backbone interact. energy: -0.068 local terms energy: -57.855303 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -92.704010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.704010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.704010 (E_RNA) where: Base-Base interactions energy: -39.654 where: short stacking energy: -25.455 Base-Backbone interact. energy: -0.189 local terms energy: -52.861436 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -88.367602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.367602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.367602 (E_RNA) where: Base-Base interactions energy: -40.142 where: short stacking energy: -23.342 Base-Backbone interact. energy: -0.501 local terms energy: -47.724898 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -86.742142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.742142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.742142 (E_RNA) where: Base-Base interactions energy: -25.431 where: short stacking energy: -25.023 Base-Backbone interact. energy: -0.083 local terms energy: -61.227927 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -95.100674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.100674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.100674 (E_RNA) where: Base-Base interactions energy: -51.048 where: short stacking energy: -28.070 Base-Backbone interact. energy: -0.199 local terms energy: -43.854092 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -240.862965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.862965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.862965 (E_RNA) where: Base-Base interactions energy: -150.683 where: short stacking energy: -66.797 Base-Backbone interact. energy: -0.469 local terms energy: -89.711147 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -221.022128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.022128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.022128 (E_RNA) where: Base-Base interactions energy: -140.988 where: short stacking energy: -63.883 Base-Backbone interact. energy: -0.021 local terms energy: -80.012651 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -212.300605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.300605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.300605 (E_RNA) where: Base-Base interactions energy: -125.952 where: short stacking energy: -60.591 Base-Backbone interact. energy: -0.581 local terms energy: -85.767282 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.000 (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: 332 Temperature: 1.050000 Total energy: -200.623414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.623414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.623414 (E_RNA) where: Base-Base interactions energy: -123.601 where: short stacking energy: -58.903 Base-Backbone interact. energy: -0.006 local terms energy: -77.016388 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -195.928999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.928999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.928999 (E_RNA) where: Base-Base interactions energy: -125.887 where: short stacking energy: -53.181 Base-Backbone interact. energy: -0.951 local terms energy: -69.091275 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -112.059959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.059959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.059959 (E_RNA) where: Base-Base interactions energy: -52.423 where: short stacking energy: -33.704 Base-Backbone interact. energy: -0.797 local terms energy: -58.839868 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -97.169570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.169570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.169570 (E_RNA) where: Base-Base interactions energy: -44.358 where: short stacking energy: -26.105 Base-Backbone interact. energy: 0.728 local terms energy: -53.539615 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -84.233811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.233811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.233811 (E_RNA) where: Base-Base interactions energy: -28.069 where: short stacking energy: -19.919 Base-Backbone interact. energy: -0.073 local terms energy: -56.092025 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -88.406685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.406685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.406685 (E_RNA) where: Base-Base interactions energy: -38.568 where: short stacking energy: -23.655 Base-Backbone interact. energy: -0.106 local terms energy: -49.733088 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -87.843376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.843376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.843376 (E_RNA) where: Base-Base interactions energy: -35.362 where: short stacking energy: -21.009 Base-Backbone interact. energy: -1.006 local terms energy: -51.474722 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -253.004846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.004846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.004846 (E_RNA) where: Base-Base interactions energy: -160.074 where: short stacking energy: -78.743 Base-Backbone interact. energy: -0.001 local terms energy: -92.930082 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -209.684851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.684851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.684851 (E_RNA) where: Base-Base interactions energy: -125.495 where: short stacking energy: -66.770 Base-Backbone interact. energy: -0.104 local terms energy: -84.086159 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (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: 333 Temperature: 1.000000 Total energy: -214.145613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.145613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.145613 (E_RNA) where: Base-Base interactions energy: -140.280 where: short stacking energy: -61.348 Base-Backbone interact. energy: -0.014 local terms energy: -73.852141 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -16.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -227.492230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.492230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.492230 (E_RNA) where: Base-Base interactions energy: -141.796 where: short stacking energy: -66.398 Base-Backbone interact. energy: -0.032 local terms energy: -85.664072 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -23.782 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: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -185.198711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.198711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.198711 (E_RNA) where: Base-Base interactions energy: -114.637 where: short stacking energy: -49.743 Base-Backbone interact. energy: -0.038 local terms energy: -70.523540 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -136.200073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.200073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.200073 (E_RNA) where: Base-Base interactions energy: -66.049 where: short stacking energy: -39.024 Base-Backbone interact. energy: 0.761 local terms energy: -70.911620 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -102.160154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.160154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.160154 (E_RNA) where: Base-Base interactions energy: -42.514 where: short stacking energy: -42.514 Base-Backbone interact. energy: -0.185 local terms energy: -59.461666 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -92.515214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.515214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.515214 (E_RNA) where: Base-Base interactions energy: -40.506 where: short stacking energy: -30.229 Base-Backbone interact. energy: -0.197 local terms energy: -51.812468 where: bonds (distance) C4'-P energy: -7.164 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -89.699693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.699693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.699693 (E_RNA) where: Base-Base interactions energy: -39.256 where: short stacking energy: -30.670 Base-Backbone interact. energy: -0.034 local terms energy: -50.409803 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -86.128829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.128829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.128829 (E_RNA) where: Base-Base interactions energy: -26.394 where: short stacking energy: -24.748 Base-Backbone interact. energy: -0.060 local terms energy: -59.674657 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -5.871 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -251.352526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.352526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.352526 (E_RNA) where: Base-Base interactions energy: -157.667 where: short stacking energy: -72.589 Base-Backbone interact. energy: -0.045 local terms energy: -93.641370 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -216.857541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.857541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.857541 (E_RNA) where: Base-Base interactions energy: -138.936 where: short stacking energy: -70.065 Base-Backbone interact. energy: -0.813 local terms energy: -77.108393 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -19.226 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: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -224.051997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.051997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.051997 (E_RNA) where: Base-Base interactions energy: -143.773 where: short stacking energy: -68.626 Base-Backbone interact. energy: -0.014 local terms energy: -80.265100 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -216.804197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.804197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.804197 (E_RNA) where: Base-Base interactions energy: -144.414 where: short stacking energy: -63.618 Base-Backbone interact. energy: -0.494 local terms energy: -71.896199 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.100000 Total energy: -152.145004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.145004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.145004 (E_RNA) where: Base-Base interactions energy: -90.618 where: short stacking energy: -46.429 Base-Backbone interact. energy: -1.969 local terms energy: -59.558216 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -10.456 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.150000 Total energy: -154.305387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.305387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.305387 (E_RNA) where: Base-Base interactions energy: -89.457 where: short stacking energy: -39.246 Base-Backbone interact. energy: 1.629 local terms energy: -66.477655 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.200000 Total energy: -92.732896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.732896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.732896 (E_RNA) where: Base-Base interactions energy: -40.794 where: short stacking energy: -26.001 Base-Backbone interact. energy: -0.405 local terms energy: -51.534152 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -88.177498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.177498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.177498 (E_RNA) where: Base-Base interactions energy: -33.136 where: short stacking energy: -21.292 Base-Backbone interact. energy: -0.277 local terms energy: -54.764694 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -76.982724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.982724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.982724 (E_RNA) where: Base-Base interactions energy: -25.146 where: short stacking energy: -22.626 Base-Backbone interact. energy: -0.380 local terms energy: -51.456634 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -79.894739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.894739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.894739 (E_RNA) where: Base-Base interactions energy: -34.989 where: short stacking energy: -23.436 Base-Backbone interact. energy: -0.161 local terms energy: -44.745458 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -240.079742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.079742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.079742 (E_RNA) where: Base-Base interactions energy: -155.491 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.003 local terms energy: -84.585658 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -21.891 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: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -216.373771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.373771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.373771 (E_RNA) where: Base-Base interactions energy: -127.328 where: short stacking energy: -65.116 Base-Backbone interact. energy: 0.062 local terms energy: -89.108327 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -215.959980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.959980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.959980 (E_RNA) where: Base-Base interactions energy: -136.684 where: short stacking energy: -63.003 Base-Backbone interact. energy: 0.375 local terms energy: -79.650827 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 1.050000 Total energy: -215.028925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.028925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.028925 (E_RNA) where: Base-Base interactions energy: -135.490 where: short stacking energy: -57.676 Base-Backbone interact. energy: -0.127 local terms energy: -79.411335 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 1.100000 Total energy: -157.149350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.149350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.149350 (E_RNA) where: Base-Base interactions energy: -95.392 where: short stacking energy: -47.112 Base-Backbone interact. energy: -0.273 local terms energy: -61.484402 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -172.052206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.052206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.052206 (E_RNA) where: Base-Base interactions energy: -100.548 where: short stacking energy: -43.995 Base-Backbone interact. energy: -0.087 local terms energy: -71.416620 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 1.200000 Total energy: -94.357613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.357613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.357613 (E_RNA) where: Base-Base interactions energy: -39.320 where: short stacking energy: -28.983 Base-Backbone interact. energy: -0.318 local terms energy: -54.719446 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -3.504 tors. eta vs tors. theta energy: -3.273 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: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -84.667214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.667214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.667214 (E_RNA) where: Base-Base interactions energy: -26.667 where: short stacking energy: -26.505 Base-Backbone interact. energy: -0.135 local terms energy: -57.865852 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -86.355360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.355360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.355360 (E_RNA) where: Base-Base interactions energy: -30.108 where: short stacking energy: -15.780 Base-Backbone interact. energy: -0.780 local terms energy: -55.467001 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -10.774 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -80.368216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.368216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.368216 (E_RNA) where: Base-Base interactions energy: -30.981 where: short stacking energy: -30.981 Base-Backbone interact. energy: -0.002 local terms energy: -49.385004 where: bonds (distance) C4'-P energy: -8.970 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -220.908795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.908795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.908795 (E_RNA) where: Base-Base interactions energy: -138.975 where: short stacking energy: -74.973 Base-Backbone interact. energy: -0.006 local terms energy: -81.927480 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -230.778902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.778902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.778902 (E_RNA) where: Base-Base interactions energy: -157.954 where: short stacking energy: -63.453 Base-Backbone interact. energy: -0.934 local terms energy: -71.891010 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 1.000000 Total energy: -219.196309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.196309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.196309 (E_RNA) where: Base-Base interactions energy: -137.184 where: short stacking energy: -63.224 Base-Backbone interact. energy: -0.002 local terms energy: -82.011097 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 1.050000 Total energy: -205.711534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.711534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.711534 (E_RNA) where: Base-Base interactions energy: -136.025 where: short stacking energy: -60.326 Base-Backbone interact. energy: 0.084 local terms energy: -69.770263 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 1.100000 Total energy: -178.674293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.674293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.674293 (E_RNA) where: Base-Base interactions energy: -110.794 where: short stacking energy: -52.219 Base-Backbone interact. energy: -0.084 local terms energy: -67.796854 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 1.150000 Total energy: -139.601841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.601841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.601841 (E_RNA) where: Base-Base interactions energy: -76.160 where: short stacking energy: -37.572 Base-Backbone interact. energy: -1.466 local terms energy: -61.975769 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -92.316443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.316443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.316443 (E_RNA) where: Base-Base interactions energy: -34.640 where: short stacking energy: -28.074 Base-Backbone interact. energy: -0.409 local terms energy: -57.267031 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -102.609516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.609516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.609516 (E_RNA) where: Base-Base interactions energy: -53.262 where: short stacking energy: -30.498 Base-Backbone interact. energy: -0.089 local terms energy: -49.259040 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -91.260983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.260983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.260983 (E_RNA) where: Base-Base interactions energy: -38.975 where: short stacking energy: -38.975 Base-Backbone interact. energy: -0.016 local terms energy: -52.269716 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -5.592 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -88.505542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.505542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.505542 (E_RNA) where: Base-Base interactions energy: -35.404 where: short stacking energy: -35.404 Base-Backbone interact. energy: -0.353 local terms energy: -52.748528 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -222.766991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.766991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.766991 (E_RNA) where: Base-Base interactions energy: -137.709 where: short stacking energy: -72.444 Base-Backbone interact. energy: -0.050 local terms energy: -85.008113 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -229.889479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.889479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.889479 (E_RNA) where: Base-Base interactions energy: -149.740 where: short stacking energy: -65.542 Base-Backbone interact. energy: -0.001 local terms energy: -80.148493 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -227.255323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.255323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.255323 (E_RNA) where: Base-Base interactions energy: -152.858 where: short stacking energy: -65.767 Base-Backbone interact. energy: 0.302 local terms energy: -74.699321 where: bonds (distance) C4'-P energy: -9.108 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 1.050000 Total energy: -211.836958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.836958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.836958 (E_RNA) where: Base-Base interactions energy: -137.255 where: short stacking energy: -57.989 Base-Backbone interact. energy: -0.673 local terms energy: -73.908302 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -188.195664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.195664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.195664 (E_RNA) where: Base-Base interactions energy: -128.571 where: short stacking energy: -63.438 Base-Backbone interact. energy: -0.014 local terms energy: -59.610669 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 1.150000 Total energy: -148.260818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.260818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.260818 (E_RNA) where: Base-Base interactions energy: -86.466 where: short stacking energy: -44.579 Base-Backbone interact. energy: -1.016 local terms energy: -60.778992 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -95.474918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.474918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.474918 (E_RNA) where: Base-Base interactions energy: -40.988 where: short stacking energy: -27.201 Base-Backbone interact. energy: 0.034 local terms energy: -54.520648 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -101.329465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.329465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.329465 (E_RNA) where: Base-Base interactions energy: -38.455 where: short stacking energy: -38.455 Base-Backbone interact. energy: -0.069 local terms energy: -62.804528 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -77.133340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.133340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.133340 (E_RNA) where: Base-Base interactions energy: -23.494 where: short stacking energy: -18.987 Base-Backbone interact. energy: -0.826 local terms energy: -52.812994 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -98.259104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.259104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.259104 (E_RNA) where: Base-Base interactions energy: -39.692 where: short stacking energy: -33.961 Base-Backbone interact. energy: -0.321 local terms energy: -58.245563 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -6.009 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: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -239.655618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.655618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.655618 (E_RNA) where: Base-Base interactions energy: -158.472 where: short stacking energy: -70.989 Base-Backbone interact. energy: -0.097 local terms energy: -81.086200 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -221.762859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.762859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.762859 (E_RNA) where: Base-Base interactions energy: -137.582 where: short stacking energy: -68.498 Base-Backbone interact. energy: -0.057 local terms energy: -84.123586 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -229.390258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.390258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.390258 (E_RNA) where: Base-Base interactions energy: -144.131 where: short stacking energy: -58.163 Base-Backbone interact. energy: -0.009 local terms energy: -85.250374 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 1.050000 Total energy: -209.253012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.253012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.253012 (E_RNA) where: Base-Base interactions energy: -140.843 where: short stacking energy: -54.366 Base-Backbone interact. energy: -0.235 local terms energy: -68.175159 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -206.599560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.599560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.599560 (E_RNA) where: Base-Base interactions energy: -123.435 where: short stacking energy: -60.694 Base-Backbone interact. energy: -0.002 local terms energy: -83.162790 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 1.150000 Total energy: -172.961946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.961946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.961946 (E_RNA) where: Base-Base interactions energy: -95.684 where: short stacking energy: -48.644 Base-Backbone interact. energy: 0.166 local terms energy: -77.444347 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -95.671705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.671705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.671705 (E_RNA) where: Base-Base interactions energy: -52.598 where: short stacking energy: -38.852 Base-Backbone interact. energy: 1.990 local terms energy: -45.063296 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -97.495261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.495261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.495261 (E_RNA) where: Base-Base interactions energy: -38.104 where: short stacking energy: -33.529 Base-Backbone interact. energy: -0.125 local terms energy: -59.266705 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -98.047641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.047641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.047641 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -31.669 Base-Backbone interact. energy: -0.042 local terms energy: -53.122378 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -9.985 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -81.329421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.329421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.329421 (E_RNA) where: Base-Base interactions energy: -28.916 where: short stacking energy: -15.882 Base-Backbone interact. energy: -0.055 local terms energy: -52.359072 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: 1.274 Dist. restrs. and SS energy: 0.000 (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: 339 Temperature: 0.900000 Total energy: -229.012141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.012141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.012141 (E_RNA) where: Base-Base interactions energy: -147.410 where: short stacking energy: -77.360 Base-Backbone interact. energy: -0.013 local terms energy: -81.589334 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -231.613217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.613217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.613217 (E_RNA) where: Base-Base interactions energy: -151.634 where: short stacking energy: -65.009 Base-Backbone interact. energy: -0.006 local terms energy: -79.973220 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -210.500942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.500942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.500942 (E_RNA) where: Base-Base interactions energy: -131.271 where: short stacking energy: -65.938 Base-Backbone interact. energy: -0.295 local terms energy: -78.934392 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 0.000 (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: 339 Temperature: 1.050000 Total energy: -197.140255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.140255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.140255 (E_RNA) where: Base-Base interactions energy: -131.502 where: short stacking energy: -52.377 Base-Backbone interact. energy: -0.406 local terms energy: -65.232248 where: bonds (distance) C4'-P energy: -9.455 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -181.670780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.670780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.670780 (E_RNA) where: Base-Base interactions energy: -113.218 where: short stacking energy: -57.629 Base-Backbone interact. energy: -0.050 local terms energy: -68.402629 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (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: 339 Temperature: 1.150000 Total energy: -102.169841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.169841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.169841 (E_RNA) where: Base-Base interactions energy: -45.042 where: short stacking energy: -45.042 Base-Backbone interact. energy: 1.518 local terms energy: -58.645531 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -151.024600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.024600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.024600 (E_RNA) where: Base-Base interactions energy: -96.859 where: short stacking energy: -42.813 Base-Backbone interact. energy: 0.138 local terms energy: -54.303622 where: bonds (distance) C4'-P energy: -3.894 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -87.858665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.858665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.858665 (E_RNA) where: Base-Base interactions energy: -35.633 where: short stacking energy: -26.216 Base-Backbone interact. energy: 0.092 local terms energy: -52.317417 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -2.120 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -88.669804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.669804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.669804 (E_RNA) where: Base-Base interactions energy: -31.546 where: short stacking energy: -30.390 Base-Backbone interact. energy: -0.271 local terms energy: -56.853527 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -97.890810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.890810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890810 (E_RNA) where: Base-Base interactions energy: -39.175 where: short stacking energy: -29.470 Base-Backbone interact. energy: -0.163 local terms energy: -58.553389 where: bonds (distance) C4'-P energy: -8.631 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -237.594194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.594194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.594194 (E_RNA) where: Base-Base interactions energy: -154.948 where: short stacking energy: -71.395 Base-Backbone interact. energy: -0.110 local terms energy: -82.536012 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 0.950000 Total energy: -231.029795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.029795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.029795 (E_RNA) where: Base-Base interactions energy: -150.384 where: short stacking energy: -72.018 Base-Backbone interact. energy: -0.592 local terms energy: -80.053930 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -202.044743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.044743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.044743 (E_RNA) where: Base-Base interactions energy: -128.006 where: short stacking energy: -58.722 Base-Backbone interact. energy: -0.402 local terms energy: -73.636744 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -20.287 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: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -208.791107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.791107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.791107 (E_RNA) where: Base-Base interactions energy: -126.342 where: short stacking energy: -59.133 Base-Backbone interact. energy: -0.001 local terms energy: -82.447560 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 1.100000 Total energy: -187.830122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.830122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.830122 (E_RNA) where: Base-Base interactions energy: -115.534 where: short stacking energy: -49.355 Base-Backbone interact. energy: -0.002 local terms energy: -72.293435 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 1.150000 Total energy: -92.830392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.830392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.830392 (E_RNA) where: Base-Base interactions energy: -28.690 where: short stacking energy: -24.611 Base-Backbone interact. energy: -0.034 local terms energy: -64.106539 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -95.317565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.317565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.317565 (E_RNA) where: Base-Base interactions energy: -40.145 where: short stacking energy: -28.192 Base-Backbone interact. energy: -0.014 local terms energy: -55.158529 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -115.454968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.454968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.454968 (E_RNA) where: Base-Base interactions energy: -66.889 where: short stacking energy: -22.059 Base-Backbone interact. energy: -0.365 local terms energy: -48.200017 where: bonds (distance) C4'-P energy: -9.679 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -99.761914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.761914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.761914 (E_RNA) where: Base-Base interactions energy: -52.649 where: short stacking energy: -27.081 Base-Backbone interact. energy: -1.288 local terms energy: -45.825005 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -2.331 tors. eta vs tors. theta energy: -0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -88.840610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.840610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.840610 (E_RNA) where: Base-Base interactions energy: -31.414 where: short stacking energy: -30.468 Base-Backbone interact. energy: -0.163 local terms energy: -57.263804 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -7.749 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -237.605816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.605816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.605816 (E_RNA) where: Base-Base interactions energy: -152.748 where: short stacking energy: -72.711 Base-Backbone interact. energy: -0.101 local terms energy: -84.757291 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -24.668 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -230.105494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.105494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.105494 (E_RNA) where: Base-Base interactions energy: -147.752 where: short stacking energy: -63.267 Base-Backbone interact. energy: -0.017 local terms energy: -82.337297 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -20.792 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: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -219.391865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.391865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.391865 (E_RNA) where: Base-Base interactions energy: -138.303 where: short stacking energy: -67.961 Base-Backbone interact. energy: -0.292 local terms energy: -80.796732 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.000 (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: 341 Temperature: 1.050000 Total energy: -197.528819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.528819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.528819 (E_RNA) where: Base-Base interactions energy: -119.123 where: short stacking energy: -63.728 Base-Backbone interact. energy: 0.014 local terms energy: -78.419899 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -199.692457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.692457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.692457 (E_RNA) where: Base-Base interactions energy: -121.709 where: short stacking energy: -68.914 Base-Backbone interact. energy: -0.611 local terms energy: -77.371875 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -109.567380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.567380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.567380 (E_RNA) where: Base-Base interactions energy: -36.970 where: short stacking energy: -36.970 Base-Backbone interact. energy: -0.211 local terms energy: -72.386784 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -9.213 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -85.844134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.844134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.844134 (E_RNA) where: Base-Base interactions energy: -28.215 where: short stacking energy: -27.891 Base-Backbone interact. energy: -0.165 local terms energy: -57.463765 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -102.880218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.880218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.880218 (E_RNA) where: Base-Base interactions energy: -38.408 where: short stacking energy: -38.408 Base-Backbone interact. energy: -0.085 local terms energy: -64.387085 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -3.210 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -96.842993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.842993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.842993 (E_RNA) where: Base-Base interactions energy: -39.298 where: short stacking energy: -25.269 Base-Backbone interact. energy: -1.306 local terms energy: -56.238214 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -73.082706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.082706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.082706 (E_RNA) where: Base-Base interactions energy: -28.426 where: short stacking energy: -10.501 Base-Backbone interact. energy: 0.590 local terms energy: -45.246649 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: 4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -236.762768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.762768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.762768 (E_RNA) where: Base-Base interactions energy: -151.229 where: short stacking energy: -69.872 Base-Backbone interact. energy: -0.672 local terms energy: -84.861441 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -236.888272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.888272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.888272 (E_RNA) where: Base-Base interactions energy: -156.509 where: short stacking energy: -67.965 Base-Backbone interact. energy: -0.008 local terms energy: -80.371301 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -219.734657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.734657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.734657 (E_RNA) where: Base-Base interactions energy: -133.724 where: short stacking energy: -67.420 Base-Backbone interact. energy: -0.003 local terms energy: -86.008185 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 1.050000 Total energy: -193.255394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.255394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.255394 (E_RNA) where: Base-Base interactions energy: -125.507 where: short stacking energy: -60.475 Base-Backbone interact. energy: -0.074 local terms energy: -67.675219 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 1.100000 Total energy: -201.987752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.987752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.987752 (E_RNA) where: Base-Base interactions energy: -139.971 where: short stacking energy: -67.588 Base-Backbone interact. energy: -0.003 local terms energy: -62.014024 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -8.843 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -160.357866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.357866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357866 (E_RNA) where: Base-Base interactions energy: -95.413 where: short stacking energy: -39.699 Base-Backbone interact. energy: -0.168 local terms energy: -64.776788 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -12.962 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -129.294367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.294367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.294367 (E_RNA) where: Base-Base interactions energy: -68.809 where: short stacking energy: -40.257 Base-Backbone interact. energy: -0.146 local terms energy: -60.339792 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -96.964396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.964396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.964396 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.064 local terms energy: -52.372539 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -10.224 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -94.839949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.839949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.839949 (E_RNA) where: Base-Base interactions energy: -41.909 where: short stacking energy: -29.994 Base-Backbone interact. energy: -0.022 local terms energy: -52.909218 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -74.878994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.878994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.878994 (E_RNA) where: Base-Base interactions energy: -29.107 where: short stacking energy: -21.596 Base-Backbone interact. energy: -0.133 local terms energy: -45.639652 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -9.062 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -243.642790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.642790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.642790 (E_RNA) where: Base-Base interactions energy: -158.312 where: short stacking energy: -72.354 Base-Backbone interact. energy: -0.044 local terms energy: -85.286359 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 0.950000 Total energy: -241.194485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.194485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.194485 (E_RNA) where: Base-Base interactions energy: -160.979 where: short stacking energy: -68.792 Base-Backbone interact. energy: -0.016 local terms energy: -80.199351 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -222.520823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.520823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.520823 (E_RNA) where: Base-Base interactions energy: -140.159 where: short stacking energy: -59.299 Base-Backbone interact. energy: -0.009 local terms energy: -82.352168 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -217.136194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.136194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.136194 (E_RNA) where: Base-Base interactions energy: -133.917 where: short stacking energy: -66.119 Base-Backbone interact. energy: -0.420 local terms energy: -82.799733 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -24.322 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -197.991402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.991402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.991402 (E_RNA) where: Base-Base interactions energy: -123.140 where: short stacking energy: -46.550 Base-Backbone interact. energy: -0.552 local terms energy: -74.299308 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -148.325376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.325376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.325376 (E_RNA) where: Base-Base interactions energy: -89.302 where: short stacking energy: -43.933 Base-Backbone interact. energy: -0.185 local terms energy: -58.838549 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -5.206 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: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -133.210231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.210231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.210231 (E_RNA) where: Base-Base interactions energy: -87.136 where: short stacking energy: -45.444 Base-Backbone interact. energy: -0.105 local terms energy: -45.968833 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -1.542 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -95.880907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.880907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.880907 (E_RNA) where: Base-Base interactions energy: -47.054 where: short stacking energy: -23.257 Base-Backbone interact. energy: 0.594 local terms energy: -49.420784 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -10.165 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -78.364055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.364055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.364055 (E_RNA) where: Base-Base interactions energy: -32.453 where: short stacking energy: -32.453 Base-Backbone interact. energy: 0.040 local terms energy: -45.951408 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -9.276 flat angles P-C4'-P energy: -3.874 tors. eta vs tors. theta energy: -4.926 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: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -82.497809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.497809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.497809 (E_RNA) where: Base-Base interactions energy: -34.639 where: short stacking energy: -26.856 Base-Backbone interact. energy: -0.737 local terms energy: -47.121164 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -243.512283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.512283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.512283 (E_RNA) where: Base-Base interactions energy: -161.640 where: short stacking energy: -75.423 Base-Backbone interact. energy: -0.001 local terms energy: -81.870959 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -240.743859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.743859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.743859 (E_RNA) where: Base-Base interactions energy: -158.223 where: short stacking energy: -69.124 Base-Backbone interact. energy: -0.032 local terms energy: -82.489328 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -232.675828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.675828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.675828 (E_RNA) where: Base-Base interactions energy: -152.863 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.027 local terms energy: -79.786089 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -211.231628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.231628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.231628 (E_RNA) where: Base-Base interactions energy: -129.722 where: short stacking energy: -68.921 Base-Backbone interact. energy: -0.001 local terms energy: -81.509087 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.000 (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: 344 Temperature: 1.100000 Total energy: -150.830483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.830483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.830483 (E_RNA) where: Base-Base interactions energy: -80.577 where: short stacking energy: -43.197 Base-Backbone interact. energy: -0.357 local terms energy: -69.895862 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -206.210701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.210701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.210701 (E_RNA) where: Base-Base interactions energy: -136.440 where: short stacking energy: -52.909 Base-Backbone interact. energy: -0.091 local terms energy: -69.679711 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -125.910986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.910986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.910986 (E_RNA) where: Base-Base interactions energy: -65.260 where: short stacking energy: -31.674 Base-Backbone interact. energy: -0.299 local terms energy: -60.352037 where: bonds (distance) C4'-P energy: -8.804 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -101.200109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.200109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.200109 (E_RNA) where: Base-Base interactions energy: -42.505 where: short stacking energy: -23.903 Base-Backbone interact. energy: -1.208 local terms energy: -57.487639 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -86.059247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.059247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.059247 (E_RNA) where: Base-Base interactions energy: -32.105 where: short stacking energy: -32.105 Base-Backbone interact. energy: -0.121 local terms energy: -53.833526 where: bonds (distance) C4'-P energy: -7.691 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -78.714555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.714555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.714555 (E_RNA) where: Base-Base interactions energy: -29.265 where: short stacking energy: -22.000 Base-Backbone interact. energy: 0.556 local terms energy: -50.005895 where: bonds (distance) C4'-P energy: -9.145 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -243.953010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.953010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.953010 (E_RNA) where: Base-Base interactions energy: -159.436 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.664 local terms energy: -83.852767 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -22.054 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -234.997350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.997350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.997350 (E_RNA) where: Base-Base interactions energy: -150.027 where: short stacking energy: -65.267 Base-Backbone interact. energy: -0.117 local terms energy: -84.853614 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -21.417 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: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -217.285917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.285917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.285917 (E_RNA) where: Base-Base interactions energy: -140.754 where: short stacking energy: -58.454 Base-Backbone interact. energy: -0.002 local terms energy: -76.529569 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 1.050000 Total energy: -220.569483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.569483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.569483 (E_RNA) where: Base-Base interactions energy: -139.338 where: short stacking energy: -69.844 Base-Backbone interact. energy: -0.035 local terms energy: -81.195999 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 1.100000 Total energy: -165.965585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.965585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.965585 (E_RNA) where: Base-Base interactions energy: -97.603 where: short stacking energy: -47.571 Base-Backbone interact. energy: -1.020 local terms energy: -67.342209 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -200.845865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.845865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.845865 (E_RNA) where: Base-Base interactions energy: -126.569 where: short stacking energy: -55.781 Base-Backbone interact. energy: -0.082 local terms energy: -74.195262 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -154.375254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.375254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.375254 (E_RNA) where: Base-Base interactions energy: -97.071 where: short stacking energy: -38.812 Base-Backbone interact. energy: -0.108 local terms energy: -57.195934 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -87.992887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.992887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.992887 (E_RNA) where: Base-Base interactions energy: -32.550 where: short stacking energy: -30.263 Base-Backbone interact. energy: -0.558 local terms energy: -54.885311 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -94.548190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.548190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.548190 (E_RNA) where: Base-Base interactions energy: -40.250 where: short stacking energy: -20.938 Base-Backbone interact. energy: -0.302 local terms energy: -53.996442 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -3.635 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -82.332244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.332244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.332244 (E_RNA) where: Base-Base interactions energy: -31.737 where: short stacking energy: -32.237 Base-Backbone interact. energy: -0.753 local terms energy: -49.841486 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -236.764670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.764670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.764670 (E_RNA) where: Base-Base interactions energy: -162.364 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.161 local terms energy: -74.240229 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.000 (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: 346 Temperature: 0.950000 Total energy: -217.439902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.439902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.439902 (E_RNA) where: Base-Base interactions energy: -141.526 where: short stacking energy: -66.741 Base-Backbone interact. energy: 0.035 local terms energy: -75.949224 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -228.502380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.502380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.502380 (E_RNA) where: Base-Base interactions energy: -147.115 where: short stacking energy: -66.721 Base-Backbone interact. energy: -0.078 local terms energy: -81.309529 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (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: 346 Temperature: 1.050000 Total energy: -205.028061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.028061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.028061 (E_RNA) where: Base-Base interactions energy: -124.876 where: short stacking energy: -65.627 Base-Backbone interact. energy: -0.744 local terms energy: -79.407248 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -207.547176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.547176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.547176 (E_RNA) where: Base-Base interactions energy: -132.872 where: short stacking energy: -59.196 Base-Backbone interact. energy: -0.009 local terms energy: -74.666348 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -13.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -156.857023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.857023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.857023 (E_RNA) where: Base-Base interactions energy: -77.939 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.036 local terms energy: -78.882469 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -102.934906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.934906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.934906 (E_RNA) where: Base-Base interactions energy: -40.935 where: short stacking energy: -23.652 Base-Backbone interact. energy: -0.805 local terms energy: -61.195128 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -107.418028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.418028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.418028 (E_RNA) where: Base-Base interactions energy: -53.835 where: short stacking energy: -25.992 Base-Backbone interact. energy: -0.806 local terms energy: -52.776296 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -89.339537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.339537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.339537 (E_RNA) where: Base-Base interactions energy: -28.107 where: short stacking energy: -28.107 Base-Backbone interact. energy: -0.419 local terms energy: -60.813696 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -80.353377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.353377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.353377 (E_RNA) where: Base-Base interactions energy: -27.237 where: short stacking energy: -20.316 Base-Backbone interact. energy: -0.623 local terms energy: -52.492901 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -241.740376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.740376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.740376 (E_RNA) where: Base-Base interactions energy: -163.586 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.225 local terms energy: -77.929520 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -22.968 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: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -232.566249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.566249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.566249 (E_RNA) where: Base-Base interactions energy: -152.545 where: short stacking energy: -71.849 Base-Backbone interact. energy: -0.070 local terms energy: -79.952167 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 1.000000 Total energy: -223.388188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.388188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.388188 (E_RNA) where: Base-Base interactions energy: -148.897 where: short stacking energy: -67.296 Base-Backbone interact. energy: -0.283 local terms energy: -74.208167 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (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: 347 Temperature: 1.050000 Total energy: -207.219496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.219496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.219496 (E_RNA) where: Base-Base interactions energy: -137.531 where: short stacking energy: -68.455 Base-Backbone interact. energy: -0.642 local terms energy: -69.046620 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -18.096 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: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -206.662615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.662615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.662615 (E_RNA) where: Base-Base interactions energy: -135.977 where: short stacking energy: -66.551 Base-Backbone interact. energy: -0.045 local terms energy: -70.640313 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -18.747 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: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -144.195517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.195517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.195517 (E_RNA) where: Base-Base interactions energy: -82.571 where: short stacking energy: -46.017 Base-Backbone interact. energy: -0.009 local terms energy: -61.615338 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -11.506 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: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -86.840353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.840353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.840353 (E_RNA) where: Base-Base interactions energy: -26.505 where: short stacking energy: -26.505 Base-Backbone interact. energy: -0.082 local terms energy: -60.252710 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -91.999419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.999419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.999419 (E_RNA) where: Base-Base interactions energy: -32.173 where: short stacking energy: -32.173 Base-Backbone interact. energy: -0.035 local terms energy: -59.792016 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -84.077190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.077190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.077190 (E_RNA) where: Base-Base interactions energy: -35.537 where: short stacking energy: -22.528 Base-Backbone interact. energy: -0.076 local terms energy: -48.464631 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: 1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -70.898880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.898880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.898880 (E_RNA) where: Base-Base interactions energy: -29.844 where: short stacking energy: -22.147 Base-Backbone interact. energy: -0.278 local terms energy: -40.776498 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -7.681 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: 4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -233.931772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.931772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.931772 (E_RNA) where: Base-Base interactions energy: -155.659 where: short stacking energy: -66.224 Base-Backbone interact. energy: 0.129 local terms energy: -78.401659 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -229.781456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.781456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.781456 (E_RNA) where: Base-Base interactions energy: -146.931 where: short stacking energy: -60.662 Base-Backbone interact. energy: -1.332 local terms energy: -81.518412 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -22.297 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -231.483276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.483276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.483276 (E_RNA) where: Base-Base interactions energy: -151.156 where: short stacking energy: -69.882 Base-Backbone interact. energy: -0.595 local terms energy: -79.731964 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.000 (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: 348 Temperature: 1.050000 Total energy: -226.869434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.869434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.869434 (E_RNA) where: Base-Base interactions energy: -155.756 where: short stacking energy: -71.898 Base-Backbone interact. energy: -0.007 local terms energy: -71.106793 where: bonds (distance) C4'-P energy: -5.411 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (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: 348 Temperature: 1.100000 Total energy: -180.054746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.054746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.054746 (E_RNA) where: Base-Base interactions energy: -104.221 where: short stacking energy: -53.720 Base-Backbone interact. energy: -0.019 local terms energy: -75.814712 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (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: 348 Temperature: 1.150000 Total energy: -143.237562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.237562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.237562 (E_RNA) where: Base-Base interactions energy: -79.149 where: short stacking energy: -39.430 Base-Backbone interact. energy: -0.204 local terms energy: -63.884783 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -122.933554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.933554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.933554 (E_RNA) where: Base-Base interactions energy: -55.244 where: short stacking energy: -42.758 Base-Backbone interact. energy: -0.003 local terms energy: -67.686447 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -99.845792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.845792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.845792 (E_RNA) where: Base-Base interactions energy: -39.004 where: short stacking energy: -39.004 Base-Backbone interact. energy: -0.126 local terms energy: -60.715654 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -85.360796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.360796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.360796 (E_RNA) where: Base-Base interactions energy: -35.007 where: short stacking energy: -21.228 Base-Backbone interact. energy: -0.442 local terms energy: -49.912208 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -76.890371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.890371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.890371 (E_RNA) where: Base-Base interactions energy: -27.542 where: short stacking energy: -11.826 Base-Backbone interact. energy: -0.780 local terms energy: -48.568559 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -10.397 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: 2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -236.585640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.585640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.585640 (E_RNA) where: Base-Base interactions energy: -152.107 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.074 local terms energy: -84.404501 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -22.096 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: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -237.719305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.719305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.719305 (E_RNA) where: Base-Base interactions energy: -163.786 where: short stacking energy: -71.310 Base-Backbone interact. energy: -0.001 local terms energy: -73.931877 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -222.361288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.361288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.361288 (E_RNA) where: Base-Base interactions energy: -142.841 where: short stacking energy: -68.954 Base-Backbone interact. energy: -0.030 local terms energy: -79.490601 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.050000 Total energy: -209.428373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.428373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.428373 (E_RNA) where: Base-Base interactions energy: -138.219 where: short stacking energy: -58.069 Base-Backbone interact. energy: 0.248 local terms energy: -71.457664 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.100000 Total energy: -172.194711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.194711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.194711 (E_RNA) where: Base-Base interactions energy: -105.566 where: short stacking energy: -43.493 Base-Backbone interact. energy: -0.744 local terms energy: -65.884212 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -12.259 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.150000 Total energy: -143.146075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.146075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.146075 (E_RNA) where: Base-Base interactions energy: -75.302 where: short stacking energy: -37.619 Base-Backbone interact. energy: -0.933 local terms energy: -66.911424 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -99.701748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.701748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.701748 (E_RNA) where: Base-Base interactions energy: -53.298 where: short stacking energy: -32.933 Base-Backbone interact. energy: -0.362 local terms energy: -46.041929 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -10.801 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -102.371777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.371777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.371777 (E_RNA) where: Base-Base interactions energy: -47.345 where: short stacking energy: -29.093 Base-Backbone interact. energy: -0.396 local terms energy: -54.630971 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -3.685 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -83.578434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.578434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.578434 (E_RNA) where: Base-Base interactions energy: -28.308 where: short stacking energy: -25.886 Base-Backbone interact. energy: -0.594 local terms energy: -54.676657 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -79.354848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.354848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.354848 (E_RNA) where: Base-Base interactions energy: -22.593 where: short stacking energy: -19.766 Base-Backbone interact. energy: -0.060 local terms energy: -56.701891 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -1.349 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -237.348039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.348039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.348039 (E_RNA) where: Base-Base interactions energy: -149.694 where: short stacking energy: -68.530 Base-Backbone interact. energy: -0.021 local terms energy: -87.633335 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -238.930567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.930567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.930567 (E_RNA) where: Base-Base interactions energy: -153.096 where: short stacking energy: -64.495 Base-Backbone interact. energy: -1.342 local terms energy: -84.492757 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -235.467973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.467973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.467973 (E_RNA) where: Base-Base interactions energy: -148.226 where: short stacking energy: -65.068 Base-Backbone interact. energy: -0.006 local terms energy: -87.235632 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -23.287 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -193.292131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.292131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.292131 (E_RNA) where: Base-Base interactions energy: -120.340 where: short stacking energy: -56.437 Base-Backbone interact. energy: -0.087 local terms energy: -72.864998 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.000 (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: 350 Temperature: 1.100000 Total energy: -188.155073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.155073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.155073 (E_RNA) where: Base-Base interactions energy: -105.312 where: short stacking energy: -59.492 Base-Backbone interact. energy: -1.148 local terms energy: -81.694738 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.000 (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: 350 Temperature: 1.150000 Total energy: -144.235145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.235145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.235145 (E_RNA) where: Base-Base interactions energy: -84.369 where: short stacking energy: -56.075 Base-Backbone interact. energy: -0.218 local terms energy: -59.648356 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (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: 350 Temperature: 1.200000 Total energy: -82.711405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.711405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.711405 (E_RNA) where: Base-Base interactions energy: -34.256 where: short stacking energy: -15.926 Base-Backbone interact. energy: -0.361 local terms energy: -48.094361 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -88.355833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.355833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.355833 (E_RNA) where: Base-Base interactions energy: -32.265 where: short stacking energy: -27.395 Base-Backbone interact. energy: -0.487 local terms energy: -55.604204 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -84.641593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.641593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.641593 (E_RNA) where: Base-Base interactions energy: -37.788 where: short stacking energy: -21.806 Base-Backbone interact. energy: -0.205 local terms energy: -46.648370 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: 6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -79.389007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.389007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.389007 (E_RNA) where: Base-Base interactions energy: -34.437 where: short stacking energy: -34.437 Base-Backbone interact. energy: -0.007 local terms energy: -44.945045 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -1.356 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -239.429410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.429410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.429410 (E_RNA) where: Base-Base interactions energy: -149.833 where: short stacking energy: -67.259 Base-Backbone interact. energy: -0.095 local terms energy: -89.500987 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -25.169 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: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -241.936924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.936924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.936924 (E_RNA) where: Base-Base interactions energy: -163.627 where: short stacking energy: -74.054 Base-Backbone interact. energy: -0.069 local terms energy: -78.241061 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -24.214 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -223.376255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.376255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.376255 (E_RNA) where: Base-Base interactions energy: -147.778 where: short stacking energy: -59.848 Base-Backbone interact. energy: -1.636 local terms energy: -73.961669 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 0.000 (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: 351 Temperature: 1.050000 Total energy: -199.849791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.849791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.849791 (E_RNA) where: Base-Base interactions energy: -124.715 where: short stacking energy: -68.060 Base-Backbone interact. energy: -0.786 local terms energy: -74.348979 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -186.311492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.311492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.311492 (E_RNA) where: Base-Base interactions energy: -124.600 where: short stacking energy: -54.404 Base-Backbone interact. energy: 0.328 local terms energy: -62.039422 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -16.102 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: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -91.353120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.353120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.353120 (E_RNA) where: Base-Base interactions energy: -35.129 where: short stacking energy: -32.455 Base-Backbone interact. energy: -0.293 local terms energy: -55.930907 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (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: 351 Temperature: 1.200000 Total energy: -98.819662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.819662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.819662 (E_RNA) where: Base-Base interactions energy: -36.180 where: short stacking energy: -34.186 Base-Backbone interact. energy: -0.103 local terms energy: -62.536657 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -95.573307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.573307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.573307 (E_RNA) where: Base-Base interactions energy: -39.506 where: short stacking energy: -39.506 Base-Backbone interact. energy: -0.422 local terms energy: -55.645347 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -1.942 tors. eta vs tors. theta energy: -11.758 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -106.719489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.719489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.719489 (E_RNA) where: Base-Base interactions energy: -47.184 where: short stacking energy: -31.015 Base-Backbone interact. energy: -0.212 local terms energy: -59.323612 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -77.529983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.529983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.529983 (E_RNA) where: Base-Base interactions energy: -26.195 where: short stacking energy: -26.195 Base-Backbone interact. energy: -0.149 local terms energy: -51.185278 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: 1.412 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 0.900000 Total energy: -244.418809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.418809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.418809 (E_RNA) where: Base-Base interactions energy: -159.619 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.250 local terms energy: -84.549359 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -233.336366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.336366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.336366 (E_RNA) where: Base-Base interactions energy: -154.838 where: short stacking energy: -75.296 Base-Backbone interact. energy: -0.111 local terms energy: -78.387288 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -23.742 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -229.038282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.038282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.038282 (E_RNA) where: Base-Base interactions energy: -147.228 where: short stacking energy: -60.925 Base-Backbone interact. energy: -0.013 local terms energy: -81.796964 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -199.554977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.554977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.554977 (E_RNA) where: Base-Base interactions energy: -122.793 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.207 local terms energy: -76.554694 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -19.009 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -195.014580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.014580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.014580 (E_RNA) where: Base-Base interactions energy: -121.622 where: short stacking energy: -60.638 Base-Backbone interact. energy: -0.021 local terms energy: -73.371640 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -97.509284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.509284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.509284 (E_RNA) where: Base-Base interactions energy: -44.457 where: short stacking energy: -40.760 Base-Backbone interact. energy: 0.103 local terms energy: -53.155518 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -96.878482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.878482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.878482 (E_RNA) where: Base-Base interactions energy: -34.801 where: short stacking energy: -34.471 Base-Backbone interact. energy: -0.147 local terms energy: -61.930010 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -98.741001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.741001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.741001 (E_RNA) where: Base-Base interactions energy: -37.836 where: short stacking energy: -16.954 Base-Backbone interact. energy: -0.087 local terms energy: -60.818196 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -86.518278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.518278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.518278 (E_RNA) where: Base-Base interactions energy: -28.279 where: short stacking energy: -27.290 Base-Backbone interact. energy: -0.132 local terms energy: -58.107363 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -80.260642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.260642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.260642 (E_RNA) where: Base-Base interactions energy: -28.682 where: short stacking energy: -14.115 Base-Backbone interact. energy: 0.320 local terms energy: -51.897806 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: 3.086 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 0.900000 Total energy: -237.436379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.436379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.436379 (E_RNA) where: Base-Base interactions energy: -153.352 where: short stacking energy: -69.726 Base-Backbone interact. energy: -0.088 local terms energy: -83.996926 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -238.379063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.379063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.379063 (E_RNA) where: Base-Base interactions energy: -149.981 where: short stacking energy: -66.976 Base-Backbone interact. energy: 0.150 local terms energy: -88.548324 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -23.346 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: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -240.663212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.663212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.663212 (E_RNA) where: Base-Base interactions energy: -156.986 where: short stacking energy: -68.473 Base-Backbone interact. energy: -0.099 local terms energy: -83.578364 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.050000 Total energy: -201.046006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.046006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.046006 (E_RNA) where: Base-Base interactions energy: -131.016 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.213 local terms energy: -69.817021 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 1.100000 Total energy: -194.830655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.830655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.830655 (E_RNA) where: Base-Base interactions energy: -114.700 where: short stacking energy: -60.205 Base-Backbone interact. energy: -0.101 local terms energy: -80.029773 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -107.566898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.566898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.566898 (E_RNA) where: Base-Base interactions energy: -46.263 where: short stacking energy: -39.371 Base-Backbone interact. energy: -0.019 local terms energy: -61.284545 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -93.642300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.642300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.642300 (E_RNA) where: Base-Base interactions energy: -43.832 where: short stacking energy: -40.679 Base-Backbone interact. energy: -0.022 local terms energy: -49.788232 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -3.051 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -93.639174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.639174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.639174 (E_RNA) where: Base-Base interactions energy: -40.972 where: short stacking energy: -40.092 Base-Backbone interact. energy: -0.527 local terms energy: -52.139612 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -3.016 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -83.550204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.550204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.550204 (E_RNA) where: Base-Base interactions energy: -28.529 where: short stacking energy: -25.565 Base-Backbone interact. energy: -1.096 local terms energy: -53.925354 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -94.069349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.069349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.069349 (E_RNA) where: Base-Base interactions energy: -42.561 where: short stacking energy: -28.530 Base-Backbone interact. energy: 2.953 local terms energy: -54.461968 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -232.503340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.503340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.503340 (E_RNA) where: Base-Base interactions energy: -148.316 where: short stacking energy: -70.233 Base-Backbone interact. energy: -0.135 local terms energy: -84.052132 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 0.000 (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: 354 Temperature: 0.950000 Total energy: -226.509585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.509585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.509585 (E_RNA) where: Base-Base interactions energy: -153.930 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.005 local terms energy: -72.574051 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -22.181 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: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -236.247570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.247570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.247570 (E_RNA) where: Base-Base interactions energy: -153.148 where: short stacking energy: -64.948 Base-Backbone interact. energy: -0.294 local terms energy: -82.805554 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -221.214925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.214925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.214925 (E_RNA) where: Base-Base interactions energy: -136.311 where: short stacking energy: -63.302 Base-Backbone interact. energy: -0.100 local terms energy: -84.803741 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -23.677 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -195.019682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.019682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.019682 (E_RNA) where: Base-Base interactions energy: -127.747 where: short stacking energy: -48.009 Base-Backbone interact. energy: -0.683 local terms energy: -66.589277 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -14.541 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: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -105.376822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.376822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.376822 (E_RNA) where: Base-Base interactions energy: -44.189 where: short stacking energy: -38.130 Base-Backbone interact. energy: 1.108 local terms energy: -62.295958 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -107.431904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.431904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.431904 (E_RNA) where: Base-Base interactions energy: -41.187 where: short stacking energy: -40.103 Base-Backbone interact. energy: -0.190 local terms energy: -66.055279 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -11.747 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: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -89.404553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.404553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.404553 (E_RNA) where: Base-Base interactions energy: -31.839 where: short stacking energy: -31.839 Base-Backbone interact. energy: -0.157 local terms energy: -57.409105 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -97.713509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.713509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.713509 (E_RNA) where: Base-Base interactions energy: -51.749 where: short stacking energy: -35.106 Base-Backbone interact. energy: 0.497 local terms energy: -46.461557 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -4.560 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -5.541 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -80.339887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.339887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.339887 (E_RNA) where: Base-Base interactions energy: -27.515 where: short stacking energy: -16.521 Base-Backbone interact. energy: -0.220 local terms energy: -52.605205 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -239.595188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.595188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.595188 (E_RNA) where: Base-Base interactions energy: -153.513 where: short stacking energy: -67.663 Base-Backbone interact. energy: -0.113 local terms energy: -85.969281 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -225.961448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.961448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.961448 (E_RNA) where: Base-Base interactions energy: -155.811 where: short stacking energy: -57.516 Base-Backbone interact. energy: -0.111 local terms energy: -70.039685 where: bonds (distance) C4'-P energy: -9.943 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -14.982 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -225.179990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.179990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.179990 (E_RNA) where: Base-Base interactions energy: -147.405 where: short stacking energy: -67.927 Base-Backbone interact. energy: -0.336 local terms energy: -77.439148 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (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: 355 Temperature: 1.050000 Total energy: -199.026987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.026987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.026987 (E_RNA) where: Base-Base interactions energy: -122.669 where: short stacking energy: -65.184 Base-Backbone interact. energy: -0.063 local terms energy: -76.295348 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 0.000 (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: 355 Temperature: 1.100000 Total energy: -182.661329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.661329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.661329 (E_RNA) where: Base-Base interactions energy: -111.464 where: short stacking energy: -53.281 Base-Backbone interact. energy: -0.770 local terms energy: -70.427770 where: bonds (distance) C4'-P energy: -9.567 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -17.714 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: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -114.448635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.448635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.448635 (E_RNA) where: Base-Base interactions energy: -53.596 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.454 local terms energy: -60.397866 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -92.064110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.064110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.064110 (E_RNA) where: Base-Base interactions energy: -32.512 where: short stacking energy: -24.064 Base-Backbone interact. energy: -0.087 local terms energy: -59.464617 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -98.201642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.201642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.201642 (E_RNA) where: Base-Base interactions energy: -34.075 where: short stacking energy: -29.268 Base-Backbone interact. energy: -0.035 local terms energy: -64.091794 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -85.531502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.531502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.531502 (E_RNA) where: Base-Base interactions energy: -36.458 where: short stacking energy: -35.539 Base-Backbone interact. energy: -0.143 local terms energy: -48.930157 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -8.842 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -77.657699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.657699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.657699 (E_RNA) where: Base-Base interactions energy: -29.552 where: short stacking energy: -27.611 Base-Backbone interact. energy: -0.390 local terms energy: -47.715253 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -9.812 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 0.900000 Total energy: -251.761739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.761739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.761739 (E_RNA) where: Base-Base interactions energy: -164.149 where: short stacking energy: -68.440 Base-Backbone interact. energy: -0.002 local terms energy: -87.611012 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -22.096 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: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -225.077815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.077815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.077815 (E_RNA) where: Base-Base interactions energy: -150.771 where: short stacking energy: -71.168 Base-Backbone interact. energy: -0.093 local terms energy: -74.214600 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -223.182026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.182026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.182026 (E_RNA) where: Base-Base interactions energy: -147.185 where: short stacking energy: -63.203 Base-Backbone interact. energy: -0.007 local terms energy: -75.989958 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -193.068438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.068438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.068438 (E_RNA) where: Base-Base interactions energy: -114.445 where: short stacking energy: -58.246 Base-Backbone interact. energy: -0.208 local terms energy: -78.416048 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 1.100000 Total energy: -194.821136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.821136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.821136 (E_RNA) where: Base-Base interactions energy: -122.648 where: short stacking energy: -56.302 Base-Backbone interact. energy: -1.114 local terms energy: -71.059566 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -123.886872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.886872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.886872 (E_RNA) where: Base-Base interactions energy: -62.466 where: short stacking energy: -34.740 Base-Backbone interact. energy: -0.055 local terms energy: -61.365771 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -3.405 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -99.117694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.117694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.117694 (E_RNA) where: Base-Base interactions energy: -46.715 where: short stacking energy: -45.279 Base-Backbone interact. energy: -0.130 local terms energy: -52.273001 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -92.408741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.408741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.408741 (E_RNA) where: Base-Base interactions energy: -30.597 where: short stacking energy: -23.870 Base-Backbone interact. energy: -0.489 local terms energy: -61.322186 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -8.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -84.797673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.797673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.797673 (E_RNA) where: Base-Base interactions energy: -33.720 where: short stacking energy: -20.457 Base-Backbone interact. energy: -0.344 local terms energy: -50.734256 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -3.740 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -87.786849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.786849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.786849 (E_RNA) where: Base-Base interactions energy: -31.177 where: short stacking energy: -24.969 Base-Backbone interact. energy: -0.325 local terms energy: -56.284694 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -237.955257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.955257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.955257 (E_RNA) where: Base-Base interactions energy: -157.972 where: short stacking energy: -68.730 Base-Backbone interact. energy: -0.054 local terms energy: -79.929752 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -22.218 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: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -235.830533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.830533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.830533 (E_RNA) where: Base-Base interactions energy: -149.492 where: short stacking energy: -70.248 Base-Backbone interact. energy: -0.116 local terms energy: -86.222093 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -223.323926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.323926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.323926 (E_RNA) where: Base-Base interactions energy: -148.240 where: short stacking energy: -63.491 Base-Backbone interact. energy: -0.113 local terms energy: -74.971397 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -211.220375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.220375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.220375 (E_RNA) where: Base-Base interactions energy: -136.506 where: short stacking energy: -69.906 Base-Backbone interact. energy: -0.021 local terms energy: -74.693265 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.100000 Total energy: -196.192980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.192980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.192980 (E_RNA) where: Base-Base interactions energy: -121.731 where: short stacking energy: -60.830 Base-Backbone interact. energy: -0.269 local terms energy: -74.193013 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.150000 Total energy: -114.423283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.423283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.423283 (E_RNA) where: Base-Base interactions energy: -66.040 where: short stacking energy: -30.579 Base-Backbone interact. energy: 1.088 local terms energy: -49.471899 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -3.077 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -92.755704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.755704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.755704 (E_RNA) where: Base-Base interactions energy: -26.577 where: short stacking energy: -26.577 Base-Backbone interact. energy: -0.312 local terms energy: -65.867527 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -11.056 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -100.584769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.584769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.584769 (E_RNA) where: Base-Base interactions energy: -40.448 where: short stacking energy: -23.794 Base-Backbone interact. energy: 0.029 local terms energy: -60.165592 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -5.417 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -86.765013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.765013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.765013 (E_RNA) where: Base-Base interactions energy: -35.271 where: short stacking energy: -23.940 Base-Backbone interact. energy: -0.335 local terms energy: -51.159009 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: 3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -74.816355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.816355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.816355 (E_RNA) where: Base-Base interactions energy: -16.582 where: short stacking energy: -9.903 Base-Backbone interact. energy: -0.146 local terms energy: -58.088625 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -233.418456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.418456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.418456 (E_RNA) where: Base-Base interactions energy: -151.602 where: short stacking energy: -70.900 Base-Backbone interact. energy: -0.084 local terms energy: -81.731707 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -20.871 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -234.068803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.068803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.068803 (E_RNA) where: Base-Base interactions energy: -155.594 where: short stacking energy: -62.790 Base-Backbone interact. energy: -0.009 local terms energy: -78.466247 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -219.319451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.319451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.319451 (E_RNA) where: Base-Base interactions energy: -140.116 where: short stacking energy: -64.267 Base-Backbone interact. energy: -0.079 local terms energy: -79.124064 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -226.783613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.783613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.783613 (E_RNA) where: Base-Base interactions energy: -144.243 where: short stacking energy: -62.457 Base-Backbone interact. energy: -0.108 local terms energy: -82.432327 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -22.181 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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -204.271218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.271218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.271218 (E_RNA) where: Base-Base interactions energy: -127.052 where: short stacking energy: -64.183 Base-Backbone interact. energy: -1.328 local terms energy: -75.890595 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (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: 358 Temperature: 1.150000 Total energy: -114.432551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.432551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.432551 (E_RNA) where: Base-Base interactions energy: -53.143 where: short stacking energy: -29.355 Base-Backbone interact. energy: -0.475 local terms energy: -60.814525 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -5.023 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: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -85.673476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.673476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.673476 (E_RNA) where: Base-Base interactions energy: -33.936 where: short stacking energy: -33.089 Base-Backbone interact. energy: -0.068 local terms energy: -51.669645 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -96.783081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.783081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.783081 (E_RNA) where: Base-Base interactions energy: -42.718 where: short stacking energy: -25.362 Base-Backbone interact. energy: -0.705 local terms energy: -53.360140 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -84.281824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.281824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.281824 (E_RNA) where: Base-Base interactions energy: -28.859 where: short stacking energy: -29.002 Base-Backbone interact. energy: -0.867 local terms energy: -54.554995 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -82.016703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.016703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.016703 (E_RNA) where: Base-Base interactions energy: -46.601 where: short stacking energy: -19.353 Base-Backbone interact. energy: 3.471 local terms energy: -38.887012 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -4.104 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: 0.733 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -241.378252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.378252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.378252 (E_RNA) where: Base-Base interactions energy: -156.153 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.070 local terms energy: -85.155167 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 0.000 (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: 359 Temperature: 0.950000 Total energy: -242.454032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.454032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.454032 (E_RNA) where: Base-Base interactions energy: -156.681 where: short stacking energy: -72.686 Base-Backbone interact. energy: -0.001 local terms energy: -85.772018 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -228.788888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.788888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.788888 (E_RNA) where: Base-Base interactions energy: -149.983 where: short stacking energy: -68.245 Base-Backbone interact. energy: -0.023 local terms energy: -78.782753 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -23.626 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: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -198.002414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.002414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.002414 (E_RNA) where: Base-Base interactions energy: -118.332 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.891 local terms energy: -78.779129 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.000 (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: 359 Temperature: 1.100000 Total energy: -204.838742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.838742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.838742 (E_RNA) where: Base-Base interactions energy: -124.136 where: short stacking energy: -65.032 Base-Backbone interact. energy: -0.491 local terms energy: -80.212003 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -20.918 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: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -110.001807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.001807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.001807 (E_RNA) where: Base-Base interactions energy: -50.782 where: short stacking energy: -36.989 Base-Backbone interact. energy: 1.505 local terms energy: -60.724545 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -6.907 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -98.110299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.110299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.110299 (E_RNA) where: Base-Base interactions energy: -38.279 where: short stacking energy: -31.970 Base-Backbone interact. energy: -0.156 local terms energy: -59.675182 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -8.218 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -90.725294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.725294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.725294 (E_RNA) where: Base-Base interactions energy: -25.930 where: short stacking energy: -25.180 Base-Backbone interact. energy: 1.743 local terms energy: -66.537561 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -84.860455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.860455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.860455 (E_RNA) where: Base-Base interactions energy: -35.660 where: short stacking energy: -24.428 Base-Backbone interact. energy: -0.009 local terms energy: -49.191552 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -3.219 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -79.832816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.832816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.832816 (E_RNA) where: Base-Base interactions energy: -32.301 where: short stacking energy: -22.958 Base-Backbone interact. energy: -0.412 local terms energy: -47.119964 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -8.787 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: 0.689 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: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -243.360858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.360858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.360858 (E_RNA) where: Base-Base interactions energy: -158.317 where: short stacking energy: -75.734 Base-Backbone interact. energy: -0.003 local terms energy: -85.040956 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -233.344189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.344189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.344189 (E_RNA) where: Base-Base interactions energy: -157.234 where: short stacking energy: -69.983 Base-Backbone interact. energy: -0.042 local terms energy: -76.068243 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -229.469967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.469967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.469967 (E_RNA) where: Base-Base interactions energy: -154.900 where: short stacking energy: -64.101 Base-Backbone interact. energy: -0.433 local terms energy: -74.137640 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -203.791153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.791153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.791153 (E_RNA) where: Base-Base interactions energy: -123.287 where: short stacking energy: -66.343 Base-Backbone interact. energy: -0.091 local terms energy: -80.413124 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 1.100000 Total energy: -217.680981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.680981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.680981 (E_RNA) where: Base-Base interactions energy: -142.690 where: short stacking energy: -67.522 Base-Backbone interact. energy: -0.047 local terms energy: -74.943381 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -112.351903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.351903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.351903 (E_RNA) where: Base-Base interactions energy: -50.463 where: short stacking energy: -39.355 Base-Backbone interact. energy: -0.058 local terms energy: -61.830347 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -2.826 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -110.255481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.255481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.255481 (E_RNA) where: Base-Base interactions energy: -52.308 where: short stacking energy: -30.784 Base-Backbone interact. energy: -0.441 local terms energy: -57.506461 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -103.140758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.140758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.140758 (E_RNA) where: Base-Base interactions energy: -39.873 where: short stacking energy: -39.685 Base-Backbone interact. energy: -0.044 local terms energy: -63.222968 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -8.723 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -80.712206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.712206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.712206 (E_RNA) where: Base-Base interactions energy: -34.092 where: short stacking energy: -24.178 Base-Backbone interact. energy: -1.127 local terms energy: -45.493001 where: bonds (distance) C4'-P energy: -9.294 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: 0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -77.098673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.098673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.098673 (E_RNA) where: Base-Base interactions energy: -22.912 where: short stacking energy: -22.912 Base-Backbone interact. energy: -0.073 local terms energy: -54.113475 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -1.313 Dist. restrs. and SS energy: 0.000 (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: 361 Temperature: 0.900000 Total energy: -249.344301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.344301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.344301 (E_RNA) where: Base-Base interactions energy: -162.773 where: short stacking energy: -72.898 Base-Backbone interact. energy: -0.667 local terms energy: -85.904216 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -20.861 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: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -230.733978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.733978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.733978 (E_RNA) where: Base-Base interactions energy: -154.288 where: short stacking energy: -65.615 Base-Backbone interact. energy: 1.032 local terms energy: -77.478033 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -221.459877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.459877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.459877 (E_RNA) where: Base-Base interactions energy: -140.891 where: short stacking energy: -63.149 Base-Backbone interact. energy: -0.040 local terms energy: -80.529206 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -207.579443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.579443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.579443 (E_RNA) where: Base-Base interactions energy: -135.580 where: short stacking energy: -65.406 Base-Backbone interact. energy: 0.125 local terms energy: -72.124996 where: bonds (distance) C4'-P energy: -10.230 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -20.733 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: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -194.169612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.169612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.169612 (E_RNA) where: Base-Base interactions energy: -121.751 where: short stacking energy: -58.799 Base-Backbone interact. energy: 0.128 local terms energy: -72.545925 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -105.885852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.885852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.885852 (E_RNA) where: Base-Base interactions energy: -41.385 where: short stacking energy: -38.464 Base-Backbone interact. energy: -0.207 local terms energy: -64.294464 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -91.731170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.731170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.731170 (E_RNA) where: Base-Base interactions energy: -37.723 where: short stacking energy: -22.248 Base-Backbone interact. energy: -0.223 local terms energy: -53.785440 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -97.361173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.361173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.361173 (E_RNA) where: Base-Base interactions energy: -50.185 where: short stacking energy: -30.417 Base-Backbone interact. energy: -0.184 local terms energy: -46.991929 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: 0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -87.602746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.602746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.602746 (E_RNA) where: Base-Base interactions energy: -31.082 where: short stacking energy: -23.396 Base-Backbone interact. energy: 0.223 local terms energy: -56.743401 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: 1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -77.718089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.718089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.718089 (E_RNA) where: Base-Base interactions energy: -25.777 where: short stacking energy: -25.777 Base-Backbone interact. energy: -0.376 local terms energy: -51.565000 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -1.434 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -238.129605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.129605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.129605 (E_RNA) where: Base-Base interactions energy: -151.261 where: short stacking energy: -64.233 Base-Backbone interact. energy: -0.026 local terms energy: -86.843158 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -23.622 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -235.452869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.452869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.452869 (E_RNA) where: Base-Base interactions energy: -154.806 where: short stacking energy: -69.277 Base-Backbone interact. energy: -0.050 local terms energy: -80.596762 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -219.852280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.852280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.852280 (E_RNA) where: Base-Base interactions energy: -143.436 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.092 local terms energy: -76.324251 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -198.807188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.807188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.807188 (E_RNA) where: Base-Base interactions energy: -129.561 where: short stacking energy: -59.906 Base-Backbone interact. energy: 2.520 local terms energy: -71.766779 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -17.958 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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -192.120509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.120509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.120509 (E_RNA) where: Base-Base interactions energy: -124.901 where: short stacking energy: -64.994 Base-Backbone interact. energy: 1.705 local terms energy: -68.924879 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -16.542 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -110.824084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.824084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.824084 (E_RNA) where: Base-Base interactions energy: -56.719 where: short stacking energy: -35.882 Base-Backbone interact. energy: 0.014 local terms energy: -54.119174 where: bonds (distance) C4'-P energy: -7.388 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -2.099 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: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -102.231677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.231677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.231677 (E_RNA) where: Base-Base interactions energy: -39.563 where: short stacking energy: -29.767 Base-Backbone interact. energy: 0.078 local terms energy: -62.746271 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -91.349165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.349165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.349165 (E_RNA) where: Base-Base interactions energy: -31.677 where: short stacking energy: -31.677 Base-Backbone interact. energy: -0.124 local terms energy: -59.548567 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -90.589389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.589389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.589389 (E_RNA) where: Base-Base interactions energy: -36.397 where: short stacking energy: -35.864 Base-Backbone interact. energy: -0.004 local terms energy: -54.188848 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -71.856110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.856110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.856110 (E_RNA) where: Base-Base interactions energy: -22.266 where: short stacking energy: -8.827 Base-Backbone interact. energy: -0.625 local terms energy: -48.965460 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -239.290136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.290136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.290136 (E_RNA) where: Base-Base interactions energy: -153.163 where: short stacking energy: -74.373 Base-Backbone interact. energy: -0.649 local terms energy: -85.477800 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 0.950000 Total energy: -225.056738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.056738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.056738 (E_RNA) where: Base-Base interactions energy: -150.132 where: short stacking energy: -61.266 Base-Backbone interact. energy: -0.820 local terms energy: -74.105058 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -222.628059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.628059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.628059 (E_RNA) where: Base-Base interactions energy: -140.921 where: short stacking energy: -60.541 Base-Backbone interact. energy: -0.952 local terms energy: -80.754481 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -223.986228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.986228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.986228 (E_RNA) where: Base-Base interactions energy: -143.743 where: short stacking energy: -69.846 Base-Backbone interact. energy: -0.009 local terms energy: -80.233415 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 1.100000 Total energy: -197.377859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.377859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.377859 (E_RNA) where: Base-Base interactions energy: -126.933 where: short stacking energy: -60.782 Base-Backbone interact. energy: -0.470 local terms energy: -69.974381 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 1.150000 Total energy: -98.914814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.914814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.914814 (E_RNA) where: Base-Base interactions energy: -40.751 where: short stacking energy: -24.396 Base-Backbone interact. energy: -1.369 local terms energy: -56.794316 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 1.200000 Total energy: -108.617855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.617855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.617855 (E_RNA) where: Base-Base interactions energy: -47.553 where: short stacking energy: -36.028 Base-Backbone interact. energy: -0.364 local terms energy: -60.700764 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -90.731652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.731652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.731652 (E_RNA) where: Base-Base interactions energy: -38.000 where: short stacking energy: -37.400 Base-Backbone interact. energy: -0.147 local terms energy: -52.584014 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -94.530518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.530518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.530518 (E_RNA) where: Base-Base interactions energy: -32.090 where: short stacking energy: -32.090 Base-Backbone interact. energy: -0.079 local terms energy: -62.361992 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -3.261 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -79.267713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.267713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.267713 (E_RNA) where: Base-Base interactions energy: -23.303 where: short stacking energy: -22.130 Base-Backbone interact. energy: -0.228 local terms energy: -55.737283 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -232.217210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.217210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.217210 (E_RNA) where: Base-Base interactions energy: -146.414 where: short stacking energy: -66.040 Base-Backbone interact. energy: -0.002 local terms energy: -85.800879 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -238.495524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.495524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.495524 (E_RNA) where: Base-Base interactions energy: -157.494 where: short stacking energy: -64.540 Base-Backbone interact. energy: -0.031 local terms energy: -80.969911 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -222.755152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.755152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.755152 (E_RNA) where: Base-Base interactions energy: -143.417 where: short stacking energy: -68.701 Base-Backbone interact. energy: -0.001 local terms energy: -79.337881 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (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: 364 Temperature: 1.050000 Total energy: -219.352684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.352684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.352684 (E_RNA) where: Base-Base interactions energy: -142.510 where: short stacking energy: -65.639 Base-Backbone interact. energy: -0.358 local terms energy: -76.484349 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (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: 364 Temperature: 1.100000 Total energy: -199.623408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.623408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.623408 (E_RNA) where: Base-Base interactions energy: -133.232 where: short stacking energy: -64.620 Base-Backbone interact. energy: -0.069 local terms energy: -66.322757 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -16.560 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -106.014353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.014353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.014353 (E_RNA) where: Base-Base interactions energy: -39.593 where: short stacking energy: -33.616 Base-Backbone interact. energy: 0.341 local terms energy: -66.761984 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -106.257660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.257660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.257660 (E_RNA) where: Base-Base interactions energy: -37.076 where: short stacking energy: -27.554 Base-Backbone interact. energy: -0.201 local terms energy: -68.980744 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -8.178 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -85.830643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.830643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.830643 (E_RNA) where: Base-Base interactions energy: -22.032 where: short stacking energy: -19.249 Base-Backbone interact. energy: -0.098 local terms energy: -63.701165 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -91.980375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.980375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.980375 (E_RNA) where: Base-Base interactions energy: -37.393 where: short stacking energy: -37.393 Base-Backbone interact. energy: -0.263 local terms energy: -54.324023 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -6.812 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -91.036481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.036481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.036481 (E_RNA) where: Base-Base interactions energy: -34.087 where: short stacking energy: -31.412 Base-Backbone interact. energy: -0.287 local terms energy: -56.662304 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -236.365203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.365203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.365203 (E_RNA) where: Base-Base interactions energy: -153.288 where: short stacking energy: -63.947 Base-Backbone interact. energy: 0.022 local terms energy: -83.099274 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -21.926 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: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -241.669448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.669448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.669448 (E_RNA) where: Base-Base interactions energy: -168.421 where: short stacking energy: -75.502 Base-Backbone interact. energy: 0.079 local terms energy: -73.327814 where: bonds (distance) C4'-P energy: -8.866 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -225.592282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.592282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.592282 (E_RNA) where: Base-Base interactions energy: -152.699 where: short stacking energy: -66.977 Base-Backbone interact. energy: -0.623 local terms energy: -72.270467 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.050000 Total energy: -194.267750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.267750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.267750 (E_RNA) where: Base-Base interactions energy: -125.888 where: short stacking energy: -63.631 Base-Backbone interact. energy: -0.133 local terms energy: -68.246831 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.100000 Total energy: -183.708203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.708203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.708203 (E_RNA) where: Base-Base interactions energy: -113.093 where: short stacking energy: -52.584 Base-Backbone interact. energy: -0.065 local terms energy: -70.549840 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -14.161 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: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -122.908681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.908681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.908681 (E_RNA) where: Base-Base interactions energy: -63.801 where: short stacking energy: -23.750 Base-Backbone interact. energy: 1.179 local terms energy: -60.286165 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -103.374046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.374046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.374046 (E_RNA) where: Base-Base interactions energy: -47.429 where: short stacking energy: -28.022 Base-Backbone interact. energy: 1.699 local terms energy: -57.644581 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -81.854736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.854736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.854736 (E_RNA) where: Base-Base interactions energy: -25.855 where: short stacking energy: -18.381 Base-Backbone interact. energy: -0.426 local terms energy: -55.573343 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -83.113175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.113175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.113175 (E_RNA) where: Base-Base interactions energy: -42.760 where: short stacking energy: -38.807 Base-Backbone interact. energy: -0.168 local terms energy: -40.185463 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -6.769 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -75.590327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.590327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.590327 (E_RNA) where: Base-Base interactions energy: -22.950 where: short stacking energy: -22.254 Base-Backbone interact. energy: 0.287 local terms energy: -52.926636 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -233.923058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.923058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.923058 (E_RNA) where: Base-Base interactions energy: -150.137 where: short stacking energy: -64.995 Base-Backbone interact. energy: -0.110 local terms energy: -83.675580 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -239.977317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.977317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.977317 (E_RNA) where: Base-Base interactions energy: -153.401 where: short stacking energy: -69.629 Base-Backbone interact. energy: -0.076 local terms energy: -86.500749 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -233.350009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.350009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.350009 (E_RNA) where: Base-Base interactions energy: -153.202 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.118 local terms energy: -80.029798 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -188.212283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.212283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.212283 (E_RNA) where: Base-Base interactions energy: -110.672 where: short stacking energy: -50.694 Base-Backbone interact. energy: -0.369 local terms energy: -77.171869 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -182.844364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.844364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.844364 (E_RNA) where: Base-Base interactions energy: -113.149 where: short stacking energy: -54.348 Base-Backbone interact. energy: -0.843 local terms energy: -68.852757 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 1.150000 Total energy: -130.432310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.432310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.432310 (E_RNA) where: Base-Base interactions energy: -63.437 where: short stacking energy: -31.460 Base-Backbone interact. energy: -0.361 local terms energy: -66.634387 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -96.203984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.203984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.203984 (E_RNA) where: Base-Base interactions energy: -47.041 where: short stacking energy: -24.897 Base-Backbone interact. energy: -0.044 local terms energy: -49.119355 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: 0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -94.198610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.198610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.198610 (E_RNA) where: Base-Base interactions energy: -36.257 where: short stacking energy: -27.042 Base-Backbone interact. energy: -0.288 local terms energy: -57.653584 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -4.525 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -83.233705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.233705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.233705 (E_RNA) where: Base-Base interactions energy: -17.033 where: short stacking energy: -13.110 Base-Backbone interact. energy: -0.141 local terms energy: -66.060227 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -73.975505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.975505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.975505 (E_RNA) where: Base-Base interactions energy: -29.764 where: short stacking energy: -23.968 Base-Backbone interact. energy: -0.486 local terms energy: -43.725507 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -2.584 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -238.815360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.815360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.815360 (E_RNA) where: Base-Base interactions energy: -149.875 where: short stacking energy: -67.596 Base-Backbone interact. energy: -0.008 local terms energy: -88.932647 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -234.188166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.188166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.188166 (E_RNA) where: Base-Base interactions energy: -151.946 where: short stacking energy: -68.290 Base-Backbone interact. energy: -0.072 local terms energy: -82.170838 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -242.023974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.023974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.023974 (E_RNA) where: Base-Base interactions energy: -161.111 where: short stacking energy: -63.268 Base-Backbone interact. energy: -0.000 local terms energy: -80.912481 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -197.024349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.024349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.024349 (E_RNA) where: Base-Base interactions energy: -127.159 where: short stacking energy: -63.454 Base-Backbone interact. energy: -0.082 local terms energy: -69.782873 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -10.809 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.000 (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: 367 Temperature: 1.100000 Total energy: -186.770013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.770013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.770013 (E_RNA) where: Base-Base interactions energy: -115.652 where: short stacking energy: -56.998 Base-Backbone interact. energy: -0.238 local terms energy: -70.880579 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 0.000 (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: 367 Temperature: 1.150000 Total energy: -93.147647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.147647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.147647 (E_RNA) where: Base-Base interactions energy: -25.703 where: short stacking energy: -24.468 Base-Backbone interact. energy: -0.475 local terms energy: -66.969412 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -103.546923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.546923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.546923 (E_RNA) where: Base-Base interactions energy: -47.196 where: short stacking energy: -32.569 Base-Backbone interact. energy: -0.413 local terms energy: -55.937899 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -96.540097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.540097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.540097 (E_RNA) where: Base-Base interactions energy: -40.741 where: short stacking energy: -40.741 Base-Backbone interact. energy: 0.131 local terms energy: -55.929845 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -100.147442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.147442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.147442 (E_RNA) where: Base-Base interactions energy: -35.360 where: short stacking energy: -35.360 Base-Backbone interact. energy: 0.070 local terms energy: -64.857690 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -77.363946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.363946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.363946 (E_RNA) where: Base-Base interactions energy: -37.100 where: short stacking energy: -32.309 Base-Backbone interact. energy: -0.205 local terms energy: -40.059465 where: bonds (distance) C4'-P energy: -9.520 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -3.089 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -239.821390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.821390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.821390 (E_RNA) where: Base-Base interactions energy: -157.024 where: short stacking energy: -65.948 Base-Backbone interact. energy: -0.415 local terms energy: -82.382809 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -230.266524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.266524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.266524 (E_RNA) where: Base-Base interactions energy: -149.596 where: short stacking energy: -64.786 Base-Backbone interact. energy: -0.267 local terms energy: -80.403811 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -20.244 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: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -209.858902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.858902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.858902 (E_RNA) where: Base-Base interactions energy: -130.595 where: short stacking energy: -68.764 Base-Backbone interact. energy: -0.002 local terms energy: -79.261594 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -22.971 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: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -233.876480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.876480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.876480 (E_RNA) where: Base-Base interactions energy: -157.041 where: short stacking energy: -68.455 Base-Backbone interact. energy: -0.003 local terms energy: -76.832606 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.000 (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: 368 Temperature: 1.100000 Total energy: -181.841257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.841257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.841257 (E_RNA) where: Base-Base interactions energy: -102.750 where: short stacking energy: -42.893 Base-Backbone interact. energy: -0.131 local terms energy: -78.960335 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.000 (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: 368 Temperature: 1.150000 Total energy: -98.664656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.664656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.664656 (E_RNA) where: Base-Base interactions energy: -39.075 where: short stacking energy: -39.075 Base-Backbone interact. energy: 0.317 local terms energy: -59.906641 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -3.923 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -88.769055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.769055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.769055 (E_RNA) where: Base-Base interactions energy: -36.129 where: short stacking energy: -31.336 Base-Backbone interact. energy: -0.076 local terms energy: -52.564439 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -3.746 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: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -89.416493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.416493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.416493 (E_RNA) where: Base-Base interactions energy: -33.617 where: short stacking energy: -28.670 Base-Backbone interact. energy: -0.016 local terms energy: -55.783367 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -5.243 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -92.465842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.465842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.465842 (E_RNA) where: Base-Base interactions energy: -34.083 where: short stacking energy: -32.121 Base-Backbone interact. energy: 0.230 local terms energy: -58.613494 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -84.117980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.117980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.117980 (E_RNA) where: Base-Base interactions energy: -37.213 where: short stacking energy: -19.193 Base-Backbone interact. energy: -0.203 local terms energy: -46.701700 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: 2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -239.397137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.397137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.397137 (E_RNA) where: Base-Base interactions energy: -156.049 where: short stacking energy: -72.479 Base-Backbone interact. energy: -0.490 local terms energy: -82.858224 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -215.976651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.976651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.976651 (E_RNA) where: Base-Base interactions energy: -126.103 where: short stacking energy: -60.915 Base-Backbone interact. energy: 0.160 local terms energy: -90.032878 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -226.341587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.341587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.341587 (E_RNA) where: Base-Base interactions energy: -149.985 where: short stacking energy: -58.115 Base-Backbone interact. energy: -0.324 local terms energy: -76.032848 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (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: 369 Temperature: 1.050000 Total energy: -217.341161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.341161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.341161 (E_RNA) where: Base-Base interactions energy: -143.262 where: short stacking energy: -61.029 Base-Backbone interact. energy: -0.002 local terms energy: -74.077095 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (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: 369 Temperature: 1.100000 Total energy: -179.213048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.213048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.213048 (E_RNA) where: Base-Base interactions energy: -108.222 where: short stacking energy: -54.576 Base-Backbone interact. energy: -0.090 local terms energy: -70.900744 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -14.082 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: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -105.159111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.159111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.159111 (E_RNA) where: Base-Base interactions energy: -36.581 where: short stacking energy: -32.684 Base-Backbone interact. energy: -1.202 local terms energy: -67.376098 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -109.959708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.959708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.959708 (E_RNA) where: Base-Base interactions energy: -57.496 where: short stacking energy: -41.807 Base-Backbone interact. energy: -0.118 local terms energy: -52.345268 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -94.297898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.297898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.297898 (E_RNA) where: Base-Base interactions energy: -43.082 where: short stacking energy: -33.467 Base-Backbone interact. energy: -0.052 local terms energy: -51.164134 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -7.639 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -91.850389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.850389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.850389 (E_RNA) where: Base-Base interactions energy: -41.874 where: short stacking energy: -28.148 Base-Backbone interact. energy: 0.534 local terms energy: -50.509986 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -7.400 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -80.568742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.568742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.568742 (E_RNA) where: Base-Base interactions energy: -41.471 where: short stacking energy: -25.273 Base-Backbone interact. energy: -0.239 local terms energy: -38.858603 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: 3.298 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -218.777892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.777892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.777892 (E_RNA) where: Base-Base interactions energy: -138.269 where: short stacking energy: -72.178 Base-Backbone interact. energy: -0.001 local terms energy: -80.507410 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -225.576383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.576383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.576383 (E_RNA) where: Base-Base interactions energy: -153.250 where: short stacking energy: -64.652 Base-Backbone interact. energy: -0.396 local terms energy: -71.930361 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -220.095650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.095650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.095650 (E_RNA) where: Base-Base interactions energy: -147.575 where: short stacking energy: -59.824 Base-Backbone interact. energy: -0.089 local terms energy: -72.431576 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 1.050000 Total energy: -231.854508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.854508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.854508 (E_RNA) where: Base-Base interactions energy: -151.536 where: short stacking energy: -63.530 Base-Backbone interact. energy: -0.120 local terms energy: -80.198413 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -19.792 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -188.828152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.828152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.828152 (E_RNA) where: Base-Base interactions energy: -114.478 where: short stacking energy: -57.051 Base-Backbone interact. energy: -0.144 local terms energy: -74.206559 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -106.202338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.202338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.202338 (E_RNA) where: Base-Base interactions energy: -38.652 where: short stacking energy: -39.118 Base-Backbone interact. energy: -0.731 local terms energy: -66.818754 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -105.534186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.534186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.534186 (E_RNA) where: Base-Base interactions energy: -42.751 where: short stacking energy: -40.325 Base-Backbone interact. energy: -1.498 local terms energy: -61.284984 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -6.213 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: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -104.846786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.846786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.846786 (E_RNA) where: Base-Base interactions energy: -47.428 where: short stacking energy: -37.637 Base-Backbone interact. energy: -0.151 local terms energy: -57.267833 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -104.538277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.538277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.538277 (E_RNA) where: Base-Base interactions energy: -35.098 where: short stacking energy: -35.098 Base-Backbone interact. energy: -0.131 local terms energy: -69.309632 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -86.859180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.859180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.859180 (E_RNA) where: Base-Base interactions energy: -39.089 where: short stacking energy: -16.131 Base-Backbone interact. energy: -0.087 local terms energy: -47.682907 where: bonds (distance) C4'-P energy: -7.401 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -229.476970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.476970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.476970 (E_RNA) where: Base-Base interactions energy: -144.305 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.001 local terms energy: -85.170595 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -227.206498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.206498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.206498 (E_RNA) where: Base-Base interactions energy: -149.163 where: short stacking energy: -59.520 Base-Backbone interact. energy: -0.506 local terms energy: -77.537965 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -218.969053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.969053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.969053 (E_RNA) where: Base-Base interactions energy: -143.008 where: short stacking energy: -65.232 Base-Backbone interact. energy: -0.070 local terms energy: -75.890875 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -210.950856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.950856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.950856 (E_RNA) where: Base-Base interactions energy: -126.146 where: short stacking energy: -65.597 Base-Backbone interact. energy: -0.093 local terms energy: -84.711296 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -190.365691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.365691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.365691 (E_RNA) where: Base-Base interactions energy: -119.187 where: short stacking energy: -61.048 Base-Backbone interact. energy: -0.294 local terms energy: -70.884094 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -92.850690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.850690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.850690 (E_RNA) where: Base-Base interactions energy: -39.218 where: short stacking energy: -38.964 Base-Backbone interact. energy: -0.165 local terms energy: -53.467669 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -93.392798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.392798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.392798 (E_RNA) where: Base-Base interactions energy: -36.343 where: short stacking energy: -27.799 Base-Backbone interact. energy: 0.292 local terms energy: -57.342723 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -5.745 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -99.308727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.308727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.308727 (E_RNA) where: Base-Base interactions energy: -42.427 where: short stacking energy: -29.863 Base-Backbone interact. energy: -0.628 local terms energy: -56.254521 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -5.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -76.697213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.697213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.697213 (E_RNA) where: Base-Base interactions energy: -25.156 where: short stacking energy: -14.874 Base-Backbone interact. energy: -1.821 local terms energy: -49.720962 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: 4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -96.138403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.138403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.138403 (E_RNA) where: Base-Base interactions energy: -38.672 where: short stacking energy: -21.827 Base-Backbone interact. energy: 1.466 local terms energy: -58.932697 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -236.156938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.156938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.156938 (E_RNA) where: Base-Base interactions energy: -152.375 where: short stacking energy: -71.482 Base-Backbone interact. energy: 0.054 local terms energy: -83.836331 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -221.410019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.410019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.410019 (E_RNA) where: Base-Base interactions energy: -136.094 where: short stacking energy: -77.042 Base-Backbone interact. energy: -0.008 local terms energy: -85.307344 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -216.841660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.841660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.841660 (E_RNA) where: Base-Base interactions energy: -132.962 where: short stacking energy: -67.702 Base-Backbone interact. energy: -0.123 local terms energy: -83.756876 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -203.554253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.554253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.554253 (E_RNA) where: Base-Base interactions energy: -132.520 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.924 local terms energy: -70.109978 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (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: 372 Temperature: 1.100000 Total energy: -188.948218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.948218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.948218 (E_RNA) where: Base-Base interactions energy: -127.011 where: short stacking energy: -55.158 Base-Backbone interact. energy: -0.150 local terms energy: -61.787532 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -89.701440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.701440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.701440 (E_RNA) where: Base-Base interactions energy: -31.489 where: short stacking energy: -24.172 Base-Backbone interact. energy: -0.207 local terms energy: -58.004856 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -99.837450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.837450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.837450 (E_RNA) where: Base-Base interactions energy: -38.283 where: short stacking energy: -33.183 Base-Backbone interact. energy: -0.729 local terms energy: -60.825492 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -8.316 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: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -83.529470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.529470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.529470 (E_RNA) where: Base-Base interactions energy: -30.562 where: short stacking energy: -24.095 Base-Backbone interact. energy: -0.104 local terms energy: -52.862800 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -10.740 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -79.147684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.147684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.147684 (E_RNA) where: Base-Base interactions energy: -22.331 where: short stacking energy: -21.724 Base-Backbone interact. energy: -1.057 local terms energy: -55.759851 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -95.556882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.556882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.556882 (E_RNA) where: Base-Base interactions energy: -39.305 where: short stacking energy: -38.047 Base-Backbone interact. energy: -0.174 local terms energy: -56.078345 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -239.136978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.136978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.136978 (E_RNA) where: Base-Base interactions energy: -154.796 where: short stacking energy: -70.610 Base-Backbone interact. energy: -0.020 local terms energy: -84.321366 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -220.675959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.675959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.675959 (E_RNA) where: Base-Base interactions energy: -141.681 where: short stacking energy: -60.468 Base-Backbone interact. energy: -0.388 local terms energy: -78.607850 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -213.318505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.318505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.318505 (E_RNA) where: Base-Base interactions energy: -138.641 where: short stacking energy: -73.569 Base-Backbone interact. energy: -0.073 local terms energy: -74.604322 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -22.361 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -208.200315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.200315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.200315 (E_RNA) where: Base-Base interactions energy: -127.920 where: short stacking energy: -59.156 Base-Backbone interact. energy: -0.005 local terms energy: -80.275167 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.000 (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: 373 Temperature: 1.100000 Total energy: -187.229662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.229662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.229662 (E_RNA) where: Base-Base interactions energy: -125.707 where: short stacking energy: -55.922 Base-Backbone interact. energy: -0.161 local terms energy: -61.361029 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -102.203469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.203469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.203469 (E_RNA) where: Base-Base interactions energy: -42.387 where: short stacking energy: -28.439 Base-Backbone interact. energy: -0.108 local terms energy: -59.708242 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -1.287 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -95.289925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.289925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.289925 (E_RNA) where: Base-Base interactions energy: -39.314 where: short stacking energy: -29.136 Base-Backbone interact. energy: -0.248 local terms energy: -55.727362 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: 5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -90.596805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.596805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.596805 (E_RNA) where: Base-Base interactions energy: -26.741 where: short stacking energy: -20.233 Base-Backbone interact. energy: -0.112 local terms energy: -63.743178 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -86.437105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.437105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.437105 (E_RNA) where: Base-Base interactions energy: -30.059 where: short stacking energy: -23.482 Base-Backbone interact. energy: 0.599 local terms energy: -56.977620 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -1.912 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: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -73.693283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.693283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.693283 (E_RNA) where: Base-Base interactions energy: -25.737 where: short stacking energy: -16.574 Base-Backbone interact. energy: -0.483 local terms energy: -47.472879 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: 4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -240.296918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.296918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.296918 (E_RNA) where: Base-Base interactions energy: -159.585 where: short stacking energy: -67.981 Base-Backbone interact. energy: -0.087 local terms energy: -80.625387 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -228.439019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.439019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.439019 (E_RNA) where: Base-Base interactions energy: -148.934 where: short stacking energy: -70.417 Base-Backbone interact. energy: -0.066 local terms energy: -79.439465 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 1.000000 Total energy: -218.572737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.572737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.572737 (E_RNA) where: Base-Base interactions energy: -139.839 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.117 local terms energy: -78.616662 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -214.395742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.395742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.395742 (E_RNA) where: Base-Base interactions energy: -128.028 where: short stacking energy: -71.827 Base-Backbone interact. energy: -0.185 local terms energy: -86.182485 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -105.430465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.430465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.430465 (E_RNA) where: Base-Base interactions energy: -49.277 where: short stacking energy: -39.036 Base-Backbone interact. energy: -0.622 local terms energy: -55.531490 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -8.220 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: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -171.130702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.130702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.130702 (E_RNA) where: Base-Base interactions energy: -101.434 where: short stacking energy: -43.994 Base-Backbone interact. energy: -0.269 local terms energy: -69.427371 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -95.189227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.189227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.189227 (E_RNA) where: Base-Base interactions energy: -38.008 where: short stacking energy: -38.008 Base-Backbone interact. energy: -0.180 local terms energy: -57.001497 where: bonds (distance) C4'-P energy: -9.398 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -6.169 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -81.423419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.423419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.423419 (E_RNA) where: Base-Base interactions energy: -22.007 where: short stacking energy: -21.903 Base-Backbone interact. energy: 0.786 local terms energy: -60.202028 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -93.645020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.645020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.645020 (E_RNA) where: Base-Base interactions energy: -40.977 where: short stacking energy: -24.747 Base-Backbone interact. energy: -0.124 local terms energy: -52.544146 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -92.521179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.521179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.521179 (E_RNA) where: Base-Base interactions energy: -33.773 where: short stacking energy: -32.050 Base-Backbone interact. energy: 0.529 local terms energy: -59.277553 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -236.084258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.084258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.084258 (E_RNA) where: Base-Base interactions energy: -159.418 where: short stacking energy: -70.750 Base-Backbone interact. energy: -0.092 local terms energy: -76.573922 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -229.189162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.189162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.189162 (E_RNA) where: Base-Base interactions energy: -156.227 where: short stacking energy: -65.884 Base-Backbone interact. energy: 0.136 local terms energy: -73.098349 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -222.019746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.019746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.019746 (E_RNA) where: Base-Base interactions energy: -142.802 where: short stacking energy: -59.421 Base-Backbone interact. energy: -0.325 local terms energy: -78.892380 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -201.698406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.698406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.698406 (E_RNA) where: Base-Base interactions energy: -125.442 where: short stacking energy: -69.075 Base-Backbone interact. energy: -0.622 local terms energy: -75.633972 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -17.417 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: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -102.867348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.867348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.867348 (E_RNA) where: Base-Base interactions energy: -37.806 where: short stacking energy: -25.137 Base-Backbone interact. energy: -0.188 local terms energy: -64.872915 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -98.369898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.369898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.369898 (E_RNA) where: Base-Base interactions energy: -38.340 where: short stacking energy: -27.025 Base-Backbone interact. energy: -0.206 local terms energy: -59.823305 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -1.026 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -154.896160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.896160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.896160 (E_RNA) where: Base-Base interactions energy: -88.352 where: short stacking energy: -45.670 Base-Backbone interact. energy: -0.202 local terms energy: -66.342274 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -92.813216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.813216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.813216 (E_RNA) where: Base-Base interactions energy: -36.254 where: short stacking energy: -29.025 Base-Backbone interact. energy: -0.222 local terms energy: -56.337820 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -97.145536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.145536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.145536 (E_RNA) where: Base-Base interactions energy: -41.576 where: short stacking energy: -32.936 Base-Backbone interact. energy: -0.115 local terms energy: -55.454044 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -85.117141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.117141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.117141 (E_RNA) where: Base-Base interactions energy: -32.816 where: short stacking energy: -18.352 Base-Backbone interact. energy: -0.297 local terms energy: -52.003682 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -243.711609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.711609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.711609 (E_RNA) where: Base-Base interactions energy: -159.261 where: short stacking energy: -70.966 Base-Backbone interact. energy: -0.040 local terms energy: -84.410817 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -226.387522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.387522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.387522 (E_RNA) where: Base-Base interactions energy: -142.781 where: short stacking energy: -71.366 Base-Backbone interact. energy: -0.014 local terms energy: -83.592766 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -240.401954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.401954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.401954 (E_RNA) where: Base-Base interactions energy: -160.406 where: short stacking energy: -70.334 Base-Backbone interact. energy: -0.286 local terms energy: -79.709597 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (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: 376 Temperature: 1.050000 Total energy: -205.396604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.396604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.396604 (E_RNA) where: Base-Base interactions energy: -127.046 where: short stacking energy: -58.870 Base-Backbone interact. energy: -0.210 local terms energy: -78.139928 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -113.429477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.429477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.429477 (E_RNA) where: Base-Base interactions energy: -45.234 where: short stacking energy: -45.234 Base-Backbone interact. energy: -0.090 local terms energy: -68.106095 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -96.821536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.821536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.821536 (E_RNA) where: Base-Base interactions energy: -42.368 where: short stacking energy: -32.893 Base-Backbone interact. energy: -0.265 local terms energy: -54.188444 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -2.169 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: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -106.469673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.469673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.469673 (E_RNA) where: Base-Base interactions energy: -49.791 where: short stacking energy: -39.048 Base-Backbone interact. energy: -0.117 local terms energy: -56.561127 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -161.352843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.352843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.352843 (E_RNA) where: Base-Base interactions energy: -93.271 where: short stacking energy: -49.529 Base-Backbone interact. energy: -0.016 local terms energy: -68.066191 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -12.912 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -79.966415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.966415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.966415 (E_RNA) where: Base-Base interactions energy: -26.626 where: short stacking energy: -20.090 Base-Backbone interact. energy: -0.453 local terms energy: -52.887377 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -80.257704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.257704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.257704 (E_RNA) where: Base-Base interactions energy: -35.045 where: short stacking energy: -15.991 Base-Backbone interact. energy: -0.382 local terms energy: -44.830778 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -10.650 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: 3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -230.406127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.406127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.406127 (E_RNA) where: Base-Base interactions energy: -141.229 where: short stacking energy: -63.302 Base-Backbone interact. energy: -0.675 local terms energy: -88.501888 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -233.659696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.659696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.659696 (E_RNA) where: Base-Base interactions energy: -159.181 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.336 local terms energy: -74.142548 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 1.000000 Total energy: -232.423504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.423504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.423504 (E_RNA) where: Base-Base interactions energy: -163.439 where: short stacking energy: -76.193 Base-Backbone interact. energy: 1.380 local terms energy: -70.363985 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -9.934 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -185.078496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.078496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.078496 (E_RNA) where: Base-Base interactions energy: -112.583 where: short stacking energy: -62.364 Base-Backbone interact. energy: -0.507 local terms energy: -71.988502 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -126.883401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.883401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.883401 (E_RNA) where: Base-Base interactions energy: -53.092 where: short stacking energy: -32.892 Base-Backbone interact. energy: -0.423 local terms energy: -73.367905 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -103.910969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.910969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.910969 (E_RNA) where: Base-Base interactions energy: -45.425 where: short stacking energy: -30.197 Base-Backbone interact. energy: 0.019 local terms energy: -58.505346 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -92.604250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.604250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.604250 (E_RNA) where: Base-Base interactions energy: -35.336 where: short stacking energy: -28.197 Base-Backbone interact. energy: -0.134 local terms energy: -57.134316 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: 0.665 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -109.483934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.483934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.483934 (E_RNA) where: Base-Base interactions energy: -55.795 where: short stacking energy: -30.999 Base-Backbone interact. energy: 0.458 local terms energy: -54.146701 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -0.192 tors. eta vs tors. theta energy: -9.082 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: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -93.089859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.089859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.089859 (E_RNA) where: Base-Base interactions energy: -32.529 where: short stacking energy: -30.768 Base-Backbone interact. energy: -0.077 local terms energy: -60.484036 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -89.618826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.618826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.618826 (E_RNA) where: Base-Base interactions energy: -45.509 where: short stacking energy: -27.430 Base-Backbone interact. energy: -0.673 local terms energy: -43.437516 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -7.782 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -1.119 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: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -230.450389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.450389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.450389 (E_RNA) where: Base-Base interactions energy: -143.907 where: short stacking energy: -69.676 Base-Backbone interact. energy: 1.163 local terms energy: -87.707291 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -226.279803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.279803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.279803 (E_RNA) where: Base-Base interactions energy: -154.412 where: short stacking energy: -71.239 Base-Backbone interact. energy: -0.041 local terms energy: -71.827053 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -17.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -223.173130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.173130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.173130 (E_RNA) where: Base-Base interactions energy: -139.834 where: short stacking energy: -66.155 Base-Backbone interact. energy: -0.016 local terms energy: -83.322482 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -195.122616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.122616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.122616 (E_RNA) where: Base-Base interactions energy: -121.418 where: short stacking energy: -60.272 Base-Backbone interact. energy: -0.083 local terms energy: -73.621807 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -170.052913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.052913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.052913 (E_RNA) where: Base-Base interactions energy: -108.633 where: short stacking energy: -53.197 Base-Backbone interact. energy: -0.007 local terms energy: -61.412366 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -88.149723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.149723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.149723 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -24.142 Base-Backbone interact. energy: -0.099 local terms energy: -52.783704 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -1.774 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (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: 378 Temperature: 1.200000 Total energy: -98.182497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.182497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.182497 (E_RNA) where: Base-Base interactions energy: -50.976 where: short stacking energy: -31.106 Base-Backbone interact. energy: -0.809 local terms energy: -46.397594 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -2.110 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -104.636225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.636225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.636225 (E_RNA) where: Base-Base interactions energy: -47.237 where: short stacking energy: -39.382 Base-Backbone interact. energy: -0.667 local terms energy: -56.731884 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -90.616349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.616349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.616349 (E_RNA) where: Base-Base interactions energy: -42.292 where: short stacking energy: -26.384 Base-Backbone interact. energy: -0.178 local terms energy: -48.145992 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: 0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -86.713013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.713013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.713013 (E_RNA) where: Base-Base interactions energy: -29.945 where: short stacking energy: -26.758 Base-Backbone interact. energy: -0.922 local terms energy: -55.846008 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -8.459 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: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -245.856035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.856035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.856035 (E_RNA) where: Base-Base interactions energy: -158.434 where: short stacking energy: -76.501 Base-Backbone interact. energy: -0.005 local terms energy: -87.416492 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -23.858 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: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -234.143725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.143725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.143725 (E_RNA) where: Base-Base interactions energy: -148.001 where: short stacking energy: -67.977 Base-Backbone interact. energy: -0.017 local terms energy: -86.126213 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (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: 379 Temperature: 1.000000 Total energy: -211.982243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.982243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.982243 (E_RNA) where: Base-Base interactions energy: -135.894 where: short stacking energy: -65.564 Base-Backbone interact. energy: -0.181 local terms energy: -75.907072 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.000 (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: 379 Temperature: 1.050000 Total energy: -201.730201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.730201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.730201 (E_RNA) where: Base-Base interactions energy: -119.916 where: short stacking energy: -54.104 Base-Backbone interact. energy: -0.053 local terms energy: -81.760620 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -145.765802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.765802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.765802 (E_RNA) where: Base-Base interactions energy: -88.704 where: short stacking energy: -37.312 Base-Backbone interact. energy: -0.094 local terms energy: -56.967892 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -98.336030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.336030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.336030 (E_RNA) where: Base-Base interactions energy: -34.555 where: short stacking energy: -34.555 Base-Backbone interact. energy: -0.070 local terms energy: -63.711406 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -5.668 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -94.049938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.049938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.049938 (E_RNA) where: Base-Base interactions energy: -34.018 where: short stacking energy: -32.093 Base-Backbone interact. energy: -0.156 local terms energy: -59.875950 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -108.506706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.506706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.506706 (E_RNA) where: Base-Base interactions energy: -48.961 where: short stacking energy: -31.134 Base-Backbone interact. energy: -0.226 local terms energy: -59.319216 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -107.469893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.469893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.469893 (E_RNA) where: Base-Base interactions energy: -44.226 where: short stacking energy: -33.915 Base-Backbone interact. energy: -0.104 local terms energy: -63.140046 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -83.109435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.109435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.109435 (E_RNA) where: Base-Base interactions energy: -33.996 where: short stacking energy: -24.910 Base-Backbone interact. energy: -0.111 local terms energy: -49.001683 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -236.021177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.021177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.021177 (E_RNA) where: Base-Base interactions energy: -152.475 where: short stacking energy: -72.977 Base-Backbone interact. energy: -0.047 local terms energy: -83.499270 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -235.704192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.704192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.704192 (E_RNA) where: Base-Base interactions energy: -158.097 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.024 local terms energy: -77.583093 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (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: 380 Temperature: 1.000000 Total energy: -212.578692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.578692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.578692 (E_RNA) where: Base-Base interactions energy: -126.702 where: short stacking energy: -59.233 Base-Backbone interact. energy: -0.182 local terms energy: -85.695003 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (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: 380 Temperature: 1.050000 Total energy: -195.906552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.906552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.906552 (E_RNA) where: Base-Base interactions energy: -120.351 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.039 local terms energy: -75.516724 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -141.786776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.786776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.786776 (E_RNA) where: Base-Base interactions energy: -68.758 where: short stacking energy: -34.968 Base-Backbone interact. energy: -0.279 local terms energy: -72.749835 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (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: 380 Temperature: 1.150000 Total energy: -101.072206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.072206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.072206 (E_RNA) where: Base-Base interactions energy: -37.968 where: short stacking energy: -34.054 Base-Backbone interact. energy: -0.070 local terms energy: -63.034536 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -5.745 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -94.193115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.193115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.193115 (E_RNA) where: Base-Base interactions energy: -37.110 where: short stacking energy: -35.742 Base-Backbone interact. energy: -0.892 local terms energy: -56.190470 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -117.922358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.922358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.922358 (E_RNA) where: Base-Base interactions energy: -58.375 where: short stacking energy: -38.531 Base-Backbone interact. energy: -0.265 local terms energy: -59.281709 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -77.449138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.449138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.449138 (E_RNA) where: Base-Base interactions energy: -18.406 where: short stacking energy: -17.686 Base-Backbone interact. energy: -1.453 local terms energy: -57.590479 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -76.242574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.242574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.242574 (E_RNA) where: Base-Base interactions energy: -29.469 where: short stacking energy: -19.781 Base-Backbone interact. energy: -0.217 local terms energy: -46.556790 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: 2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -229.047815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.047815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.047815 (E_RNA) where: Base-Base interactions energy: -154.056 where: short stacking energy: -66.298 Base-Backbone interact. energy: -0.055 local terms energy: -74.936416 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 0.950000 Total energy: -216.561206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.561206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.561206 (E_RNA) where: Base-Base interactions energy: -134.596 where: short stacking energy: -61.308 Base-Backbone interact. energy: 0.356 local terms energy: -82.320504 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -224.424866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.424866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.424866 (E_RNA) where: Base-Base interactions energy: -145.511 where: short stacking energy: -67.027 Base-Backbone interact. energy: -0.023 local terms energy: -78.891414 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 1.050000 Total energy: -212.920735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.920735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.920735 (E_RNA) where: Base-Base interactions energy: -130.290 where: short stacking energy: -65.611 Base-Backbone interact. energy: -0.026 local terms energy: -82.605266 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -114.577219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.577219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.577219 (E_RNA) where: Base-Base interactions energy: -52.879 where: short stacking energy: -45.428 Base-Backbone interact. energy: 0.937 local terms energy: -62.635730 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -7.286 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: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -113.464234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.464234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.464234 (E_RNA) where: Base-Base interactions energy: -58.183 where: short stacking energy: -33.166 Base-Backbone interact. energy: -0.314 local terms energy: -54.967196 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -9.568 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 1.200000 Total energy: -101.617418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.617418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.617418 (E_RNA) where: Base-Base interactions energy: -43.751 where: short stacking energy: -22.774 Base-Backbone interact. energy: -0.152 local terms energy: -57.715255 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -92.224079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.224079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.224079 (E_RNA) where: Base-Base interactions energy: -48.963 where: short stacking energy: -32.332 Base-Backbone interact. energy: -0.029 local terms energy: -43.231776 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -85.514698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.514698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.514698 (E_RNA) where: Base-Base interactions energy: -30.025 where: short stacking energy: -30.025 Base-Backbone interact. energy: -0.081 local terms energy: -55.408749 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -11.051 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -7.537 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -80.289533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.289533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.289533 (E_RNA) where: Base-Base interactions energy: -22.246 where: short stacking energy: -21.911 Base-Backbone interact. energy: -0.614 local terms energy: -57.429583 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: 1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -240.967676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.967676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.967676 (E_RNA) where: Base-Base interactions energy: -156.813 where: short stacking energy: -70.711 Base-Backbone interact. energy: -0.084 local terms energy: -84.071107 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (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: 382 Temperature: 0.950000 Total energy: -223.562042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.562042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.562042 (E_RNA) where: Base-Base interactions energy: -144.007 where: short stacking energy: -69.034 Base-Backbone interact. energy: -0.858 local terms energy: -78.697817 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -231.368418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.368418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.368418 (E_RNA) where: Base-Base interactions energy: -152.191 where: short stacking energy: -60.041 Base-Backbone interact. energy: -1.056 local terms energy: -78.121253 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -200.159536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.159536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.159536 (E_RNA) where: Base-Base interactions energy: -123.024 where: short stacking energy: -63.068 Base-Backbone interact. energy: -0.006 local terms energy: -77.129638 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -3.457 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -119.962898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.962898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.962898 (E_RNA) where: Base-Base interactions energy: -54.126 where: short stacking energy: -52.545 Base-Backbone interact. energy: -0.872 local terms energy: -64.965251 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -9.334 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 0.000 (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: 382 Temperature: 1.150000 Total energy: -95.736641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.736641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.736641 (E_RNA) where: Base-Base interactions energy: -36.596 where: short stacking energy: -25.537 Base-Backbone interact. energy: 0.005 local terms energy: -59.145656 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -1.962 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: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -92.389348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.389348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.389348 (E_RNA) where: Base-Base interactions energy: -37.905 where: short stacking energy: -27.443 Base-Backbone interact. energy: -1.015 local terms energy: -53.468865 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: 0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -89.227084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.227084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.227084 (E_RNA) where: Base-Base interactions energy: -45.494 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.460 local terms energy: -43.273095 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -7.344 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: 2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -85.182059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.182059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.182059 (E_RNA) where: Base-Base interactions energy: -30.836 where: short stacking energy: -22.800 Base-Backbone interact. energy: -0.194 local terms energy: -54.151930 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -75.550754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.550754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.550754 (E_RNA) where: Base-Base interactions energy: -31.657 where: short stacking energy: -22.378 Base-Backbone interact. energy: 0.820 local terms energy: -44.714173 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: 0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -236.649143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.649143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.649143 (E_RNA) where: Base-Base interactions energy: -152.324 where: short stacking energy: -67.956 Base-Backbone interact. energy: -0.224 local terms energy: -84.100873 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -232.386464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.386464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.386464 (E_RNA) where: Base-Base interactions energy: -148.225 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.020 local terms energy: -84.141783 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -232.524727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.524727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.524727 (E_RNA) where: Base-Base interactions energy: -146.554 where: short stacking energy: -74.914 Base-Backbone interact. energy: 0.999 local terms energy: -86.969657 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.000 (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: 383 Temperature: 1.050000 Total energy: -197.699496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.699496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.699496 (E_RNA) where: Base-Base interactions energy: -124.673 where: short stacking energy: -56.893 Base-Backbone interact. energy: -0.824 local terms energy: -72.202737 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (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: 383 Temperature: 1.100000 Total energy: -119.839265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.839265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.839265 (E_RNA) where: Base-Base interactions energy: -52.076 where: short stacking energy: -39.488 Base-Backbone interact. energy: 0.033 local terms energy: -67.796360 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.000 (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: 383 Temperature: 1.150000 Total energy: -117.445934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.445934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.445934 (E_RNA) where: Base-Base interactions energy: -47.869 where: short stacking energy: -33.648 Base-Backbone interact. energy: -0.154 local terms energy: -69.422948 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -99.566455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.566455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.566455 (E_RNA) where: Base-Base interactions energy: -37.308 where: short stacking energy: -37.348 Base-Backbone interact. energy: -0.492 local terms energy: -61.766677 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -89.174624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.174624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.174624 (E_RNA) where: Base-Base interactions energy: -34.381 where: short stacking energy: -30.845 Base-Backbone interact. energy: -0.244 local terms energy: -54.549908 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -92.995914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.995914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.995914 (E_RNA) where: Base-Base interactions energy: -26.141 where: short stacking energy: -26.141 Base-Backbone interact. energy: -0.017 local terms energy: -66.838222 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -82.492734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.492734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.492734 (E_RNA) where: Base-Base interactions energy: -33.041 where: short stacking energy: -33.041 Base-Backbone interact. energy: -0.048 local terms energy: -49.403697 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -5.060 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -241.787921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.787921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.787921 (E_RNA) where: Base-Base interactions energy: -154.208 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.092 local terms energy: -87.487329 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -229.038948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.038948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.038948 (E_RNA) where: Base-Base interactions energy: -151.610 where: short stacking energy: -68.997 Base-Backbone interact. energy: -0.009 local terms energy: -77.420807 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.000000 Total energy: -223.338907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.338907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.338907 (E_RNA) where: Base-Base interactions energy: -144.189 where: short stacking energy: -66.618 Base-Backbone interact. energy: -0.106 local terms energy: -79.043930 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.050000 Total energy: -212.394037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.394037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.394037 (E_RNA) where: Base-Base interactions energy: -131.926 where: short stacking energy: -70.990 Base-Backbone interact. energy: -0.651 local terms energy: -79.816944 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -10.395 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.100000 Total energy: -113.414234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.414234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.414234 (E_RNA) where: Base-Base interactions energy: -44.724 where: short stacking energy: -39.420 Base-Backbone interact. energy: 0.527 local terms energy: -69.217511 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -11.385 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -111.092506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.092506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.092506 (E_RNA) where: Base-Base interactions energy: -48.420 where: short stacking energy: -37.103 Base-Backbone interact. energy: 1.517 local terms energy: -64.189477 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 1.200000 Total energy: -113.945820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.945820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.945820 (E_RNA) where: Base-Base interactions energy: -52.613 where: short stacking energy: -45.553 Base-Backbone interact. energy: -0.250 local terms energy: -61.082877 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -9.653 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -9.882 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: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -91.261810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.261810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.261810 (E_RNA) where: Base-Base interactions energy: -33.684 where: short stacking energy: -31.020 Base-Backbone interact. energy: 3.620 local terms energy: -61.197483 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -91.872401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.872401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.872401 (E_RNA) where: Base-Base interactions energy: -33.158 where: short stacking energy: -27.550 Base-Backbone interact. energy: -0.427 local terms energy: -58.287774 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -88.020113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.020113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.020113 (E_RNA) where: Base-Base interactions energy: -32.197 where: short stacking energy: -28.879 Base-Backbone interact. energy: -0.084 local terms energy: -55.738321 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -232.704019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.704019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.704019 (E_RNA) where: Base-Base interactions energy: -148.915 where: short stacking energy: -63.864 Base-Backbone interact. energy: -0.158 local terms energy: -83.630200 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -233.036222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.036222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.036222 (E_RNA) where: Base-Base interactions energy: -157.709 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.037 local terms energy: -75.290705 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -17.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -226.208062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.208062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.208062 (E_RNA) where: Base-Base interactions energy: -151.860 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.202 local terms energy: -74.146107 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 1.050000 Total energy: -202.781888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.781888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.781888 (E_RNA) where: Base-Base interactions energy: -126.768 where: short stacking energy: -53.907 Base-Backbone interact. energy: -0.180 local terms energy: -75.833439 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 1.100000 Total energy: -110.638428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.638428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.638428 (E_RNA) where: Base-Base interactions energy: -44.724 where: short stacking energy: -37.254 Base-Backbone interact. energy: -0.309 local terms energy: -65.605520 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -10.859 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 1.150000 Total energy: -90.863046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.863046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.863046 (E_RNA) where: Base-Base interactions energy: -32.915 where: short stacking energy: -24.352 Base-Backbone interact. energy: -0.957 local terms energy: -56.991719 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -99.857129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.857129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.857129 (E_RNA) where: Base-Base interactions energy: -37.121 where: short stacking energy: -28.848 Base-Backbone interact. energy: -0.098 local terms energy: -62.638139 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -92.340311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.340311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.340311 (E_RNA) where: Base-Base interactions energy: -39.521 where: short stacking energy: -17.327 Base-Backbone interact. energy: -1.103 local terms energy: -51.716728 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -9.280 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -90.954553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.954553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.954553 (E_RNA) where: Base-Base interactions energy: -30.750 where: short stacking energy: -28.107 Base-Backbone interact. energy: -0.225 local terms energy: -59.978778 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -80.655545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.655545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.655545 (E_RNA) where: Base-Base interactions energy: -23.996 where: short stacking energy: -23.996 Base-Backbone interact. energy: -0.370 local terms energy: -56.289992 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -1.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -238.696941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.696941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.696941 (E_RNA) where: Base-Base interactions energy: -156.445 where: short stacking energy: -62.219 Base-Backbone interact. energy: -0.013 local terms energy: -82.238200 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -232.246546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.246546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.246546 (E_RNA) where: Base-Base interactions energy: -158.398 where: short stacking energy: -67.683 Base-Backbone interact. energy: -0.280 local terms energy: -73.568592 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -233.509788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.509788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.509788 (E_RNA) where: Base-Base interactions energy: -145.402 where: short stacking energy: -64.053 Base-Backbone interact. energy: -0.095 local terms energy: -88.012418 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -183.870266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.870266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.870266 (E_RNA) where: Base-Base interactions energy: -116.272 where: short stacking energy: -46.056 Base-Backbone interact. energy: -0.486 local terms energy: -67.111768 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -118.085502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.085502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.085502 (E_RNA) where: Base-Base interactions energy: -59.316 where: short stacking energy: -25.232 Base-Backbone interact. energy: -0.560 local terms energy: -58.208849 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: 1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -117.682572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.682572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.682572 (E_RNA) where: Base-Base interactions energy: -53.847 where: short stacking energy: -40.534 Base-Backbone interact. energy: -0.077 local terms energy: -63.758448 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -86.226179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.226179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.226179 (E_RNA) where: Base-Base interactions energy: -29.363 where: short stacking energy: -26.928 Base-Backbone interact. energy: -0.603 local terms energy: -56.260079 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -9.774 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -90.046186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.046186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.046186 (E_RNA) where: Base-Base interactions energy: -29.857 where: short stacking energy: -22.636 Base-Backbone interact. energy: 2.607 local terms energy: -62.795352 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: 0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -77.903518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.903518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.903518 (E_RNA) where: Base-Base interactions energy: -32.532 where: short stacking energy: -20.814 Base-Backbone interact. energy: -0.278 local terms energy: -45.093761 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -4.506 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: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -85.143503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.143503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.143503 (E_RNA) where: Base-Base interactions energy: -38.400 where: short stacking energy: -34.871 Base-Backbone interact. energy: -0.981 local terms energy: -45.762315 where: bonds (distance) C4'-P energy: -8.391 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -1.490 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -240.019697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.019697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.019697 (E_RNA) where: Base-Base interactions energy: -157.938 where: short stacking energy: -77.237 Base-Backbone interact. energy: -0.090 local terms energy: -81.990859 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -236.526559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.526559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.526559 (E_RNA) where: Base-Base interactions energy: -156.394 where: short stacking energy: -69.235 Base-Backbone interact. energy: -0.094 local terms energy: -80.037698 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -230.656458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.656458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.656458 (E_RNA) where: Base-Base interactions energy: -148.537 where: short stacking energy: -72.417 Base-Backbone interact. energy: -0.590 local terms energy: -81.529353 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.000 (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: 387 Temperature: 1.050000 Total energy: -186.812796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.812796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.812796 (E_RNA) where: Base-Base interactions energy: -120.553 where: short stacking energy: -57.880 Base-Backbone interact. energy: 0.667 local terms energy: -66.927074 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -111.356740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.356740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.356740 (E_RNA) where: Base-Base interactions energy: -47.875 where: short stacking energy: -30.688 Base-Backbone interact. energy: 0.101 local terms energy: -63.582325 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (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: 387 Temperature: 1.150000 Total energy: -104.182402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.182402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.182402 (E_RNA) where: Base-Base interactions energy: -45.138 where: short stacking energy: -40.918 Base-Backbone interact. energy: -0.019 local terms energy: -59.024895 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -7.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -129.856957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.856957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.856957 (E_RNA) where: Base-Base interactions energy: -80.642 where: short stacking energy: -37.285 Base-Backbone interact. energy: -0.153 local terms energy: -49.061448 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: 0.429 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -89.394546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.394546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.394546 (E_RNA) where: Base-Base interactions energy: -34.223 where: short stacking energy: -32.721 Base-Backbone interact. energy: 2.210 local terms energy: -57.381846 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -99.762113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.762113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.762113 (E_RNA) where: Base-Base interactions energy: -42.913 where: short stacking energy: -30.991 Base-Backbone interact. energy: -0.338 local terms energy: -56.510787 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -4.881 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: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -76.680782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.680782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.680782 (E_RNA) where: Base-Base interactions energy: -23.472 where: short stacking energy: -23.472 Base-Backbone interact. energy: -0.077 local terms energy: -53.131799 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -243.624838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.624838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.624838 (E_RNA) where: Base-Base interactions energy: -158.018 where: short stacking energy: -74.676 Base-Backbone interact. energy: -0.221 local terms energy: -85.385659 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 0.950000 Total energy: -211.558625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.558625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.558625 (E_RNA) where: Base-Base interactions energy: -136.208 where: short stacking energy: -64.338 Base-Backbone interact. energy: -0.157 local terms energy: -75.194308 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -2.620 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -229.435246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.435246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.435246 (E_RNA) where: Base-Base interactions energy: -156.368 where: short stacking energy: -75.953 Base-Backbone interact. energy: 1.065 local terms energy: -74.132083 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -10.575 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 1.050000 Total energy: -185.469986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.469986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.469986 (E_RNA) where: Base-Base interactions energy: -117.960 where: short stacking energy: -55.877 Base-Backbone interact. energy: -0.406 local terms energy: -67.103426 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -124.383103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.383103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.383103 (E_RNA) where: Base-Base interactions energy: -65.279 where: short stacking energy: -31.429 Base-Backbone interact. energy: -1.432 local terms energy: -57.671578 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -10.963 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 1.150000 Total energy: -94.926508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.926508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.926508 (E_RNA) where: Base-Base interactions energy: -32.172 where: short stacking energy: -27.626 Base-Backbone interact. energy: -1.310 local terms energy: -61.444297 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -6.591 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -101.614258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.614258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.614258 (E_RNA) where: Base-Base interactions energy: -36.760 where: short stacking energy: -33.469 Base-Backbone interact. energy: -0.150 local terms energy: -64.703895 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -10.871 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: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -108.448329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.448329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.448329 (E_RNA) where: Base-Base interactions energy: -43.941 where: short stacking energy: -33.498 Base-Backbone interact. energy: -0.473 local terms energy: -64.034287 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -92.548986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.548986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.548986 (E_RNA) where: Base-Base interactions energy: -35.657 where: short stacking energy: -26.076 Base-Backbone interact. energy: -0.028 local terms energy: -56.863600 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -4.217 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -76.819033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.819033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.819033 (E_RNA) where: Base-Base interactions energy: -22.227 where: short stacking energy: -22.227 Base-Backbone interact. energy: -0.204 local terms energy: -54.388384 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -237.245446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.245446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.245446 (E_RNA) where: Base-Base interactions energy: -156.298 where: short stacking energy: -74.070 Base-Backbone interact. energy: -0.009 local terms energy: -80.937723 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -23.013 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: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -235.008007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.008007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.008007 (E_RNA) where: Base-Base interactions energy: -154.963 where: short stacking energy: -61.859 Base-Backbone interact. energy: -0.259 local terms energy: -79.786251 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.000 (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: 389 Temperature: 1.000000 Total energy: -222.708015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.708015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.708015 (E_RNA) where: Base-Base interactions energy: -148.698 where: short stacking energy: -66.218 Base-Backbone interact. energy: -0.178 local terms energy: -73.832382 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -192.287583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.287583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.287583 (E_RNA) where: Base-Base interactions energy: -114.098 where: short stacking energy: -56.873 Base-Backbone interact. energy: -0.110 local terms energy: -78.079119 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.000 (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: 389 Temperature: 1.100000 Total energy: -106.354957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.354957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.354957 (E_RNA) where: Base-Base interactions energy: -49.050 where: short stacking energy: -30.177 Base-Backbone interact. energy: -0.126 local terms energy: -57.178794 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -9.895 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -108.147609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.147609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.147609 (E_RNA) where: Base-Base interactions energy: -50.769 where: short stacking energy: -46.356 Base-Backbone interact. energy: -0.165 local terms energy: -57.213927 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -2.949 tors. eta vs tors. theta energy: -11.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -90.950871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.950871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.950871 (E_RNA) where: Base-Base interactions energy: -29.797 where: short stacking energy: -29.568 Base-Backbone interact. energy: -1.919 local terms energy: -59.234867 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -78.892572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.892572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.892572 (E_RNA) where: Base-Base interactions energy: -18.935 where: short stacking energy: -18.935 Base-Backbone interact. energy: -1.470 local terms energy: -58.487781 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -80.208105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.208105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.208105 (E_RNA) where: Base-Base interactions energy: -33.548 where: short stacking energy: -26.901 Base-Backbone interact. energy: 0.226 local terms energy: -46.886044 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -0.181 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -84.946635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.946635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.946635 (E_RNA) where: Base-Base interactions energy: -30.216 where: short stacking energy: -25.601 Base-Backbone interact. energy: -0.365 local terms energy: -54.366034 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -2.700 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -247.556700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.556700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.556700 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -68.517 Base-Backbone interact. energy: -0.002 local terms energy: -87.389558 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -236.016381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.016381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.016381 (E_RNA) where: Base-Base interactions energy: -152.093 where: short stacking energy: -68.698 Base-Backbone interact. energy: -0.021 local terms energy: -83.902940 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -227.665508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.665508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.665508 (E_RNA) where: Base-Base interactions energy: -148.649 where: short stacking energy: -71.813 Base-Backbone interact. energy: -0.228 local terms energy: -78.787816 where: bonds (distance) C4'-P energy: -8.410 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -204.162834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.162834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.162834 (E_RNA) where: Base-Base interactions energy: -128.588 where: short stacking energy: -55.663 Base-Backbone interact. energy: -0.287 local terms energy: -75.288498 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 1.100000 Total energy: -102.925481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.925481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.925481 (E_RNA) where: Base-Base interactions energy: -44.850 where: short stacking energy: -42.173 Base-Backbone interact. energy: -1.773 local terms energy: -56.302349 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -9.782 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 1.150000 Total energy: -115.868729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.868729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.868729 (E_RNA) where: Base-Base interactions energy: -58.797 where: short stacking energy: -38.020 Base-Backbone interact. energy: 0.186 local terms energy: -57.258060 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -0.214 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -98.703818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.703818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.703818 (E_RNA) where: Base-Base interactions energy: -39.590 where: short stacking energy: -39.036 Base-Backbone interact. energy: -0.060 local terms energy: -59.053662 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -85.092679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.092679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.092679 (E_RNA) where: Base-Base interactions energy: -31.749 where: short stacking energy: -24.191 Base-Backbone interact. energy: -0.419 local terms energy: -52.924694 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -78.089174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.089174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.089174 (E_RNA) where: Base-Base interactions energy: -29.568 where: short stacking energy: -19.487 Base-Backbone interact. energy: -0.431 local terms energy: -48.090234 where: bonds (distance) C4'-P energy: -8.390 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: 0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -85.139258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.139258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.139258 (E_RNA) where: Base-Base interactions energy: -29.806 where: short stacking energy: -18.960 Base-Backbone interact. energy: -0.200 local terms energy: -55.134183 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -239.048438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.048438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.048438 (E_RNA) where: Base-Base interactions energy: -155.658 where: short stacking energy: -70.778 Base-Backbone interact. energy: -0.278 local terms energy: -83.112715 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 0.950000 Total energy: -225.321003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.321003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.321003 (E_RNA) where: Base-Base interactions energy: -145.512 where: short stacking energy: -62.359 Base-Backbone interact. energy: -0.505 local terms energy: -79.303837 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -227.574041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.574041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.574041 (E_RNA) where: Base-Base interactions energy: -148.428 where: short stacking energy: -73.021 Base-Backbone interact. energy: 0.026 local terms energy: -79.172033 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 1.050000 Total energy: -197.246007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.246007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.246007 (E_RNA) where: Base-Base interactions energy: -126.789 where: short stacking energy: -63.191 Base-Backbone interact. energy: -0.004 local terms energy: -70.453258 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -108.999555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.999555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.999555 (E_RNA) where: Base-Base interactions energy: -47.200 where: short stacking energy: -35.563 Base-Backbone interact. energy: -0.021 local terms energy: -61.779160 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -99.446882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.446882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.446882 (E_RNA) where: Base-Base interactions energy: -38.113 where: short stacking energy: -30.264 Base-Backbone interact. energy: -0.048 local terms energy: -61.286141 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -5.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -118.051640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.051640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.051640 (E_RNA) where: Base-Base interactions energy: -53.882 where: short stacking energy: -36.130 Base-Backbone interact. energy: -0.227 local terms energy: -63.942227 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -89.856747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.856747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.856747 (E_RNA) where: Base-Base interactions energy: -33.710 where: short stacking energy: -30.034 Base-Backbone interact. energy: -0.068 local terms energy: -56.079013 where: bonds (distance) C4'-P energy: -6.887 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -7.273 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: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -78.665776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.665776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.665776 (E_RNA) where: Base-Base interactions energy: -23.992 where: short stacking energy: -21.432 Base-Backbone interact. energy: -0.101 local terms energy: -54.572865 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -3.386 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -79.756387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.756387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.756387 (E_RNA) where: Base-Base interactions energy: -27.770 where: short stacking energy: -23.856 Base-Backbone interact. energy: -0.290 local terms energy: -51.696009 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -249.210879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.210879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.210879 (E_RNA) where: Base-Base interactions energy: -174.630 where: short stacking energy: -73.586 Base-Backbone interact. energy: -0.621 local terms energy: -73.960719 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -21.682 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -209.878202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.878202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.878202 (E_RNA) where: Base-Base interactions energy: -130.214 where: short stacking energy: -52.939 Base-Backbone interact. energy: -1.535 local terms energy: -78.129776 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -234.368245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.368245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.368245 (E_RNA) where: Base-Base interactions energy: -159.680 where: short stacking energy: -71.784 Base-Backbone interact. energy: -0.101 local terms energy: -74.587347 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -195.245595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.245595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.245595 (E_RNA) where: Base-Base interactions energy: -123.144 where: short stacking energy: -54.520 Base-Backbone interact. energy: -0.084 local terms energy: -72.017505 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 1.100000 Total energy: -131.204046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.204046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.204046 (E_RNA) where: Base-Base interactions energy: -70.700 where: short stacking energy: -40.116 Base-Backbone interact. energy: -0.920 local terms energy: -59.583739 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -106.338301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.338301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.338301 (E_RNA) where: Base-Base interactions energy: -45.847 where: short stacking energy: -45.895 Base-Backbone interact. energy: -0.411 local terms energy: -60.081253 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -86.176823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.176823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.176823 (E_RNA) where: Base-Base interactions energy: -33.597 where: short stacking energy: -33.597 Base-Backbone interact. energy: -0.080 local terms energy: -52.499235 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -112.002992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.002992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.002992 (E_RNA) where: Base-Base interactions energy: -59.607 where: short stacking energy: -40.957 Base-Backbone interact. energy: -0.008 local terms energy: -52.387641 where: bonds (distance) C4'-P energy: -8.197 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -91.563571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.563571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.563571 (E_RNA) where: Base-Base interactions energy: -43.032 where: short stacking energy: -29.456 Base-Backbone interact. energy: 0.275 local terms energy: -48.807069 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -2.719 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: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -78.454347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.454347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.454347 (E_RNA) where: Base-Base interactions energy: -29.607 where: short stacking energy: -20.249 Base-Backbone interact. energy: 1.653 local terms energy: -50.500240 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -239.246126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.246126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.246126 (E_RNA) where: Base-Base interactions energy: -158.072 where: short stacking energy: -71.115 Base-Backbone interact. energy: -0.007 local terms energy: -81.167041 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -24.445 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: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -239.031093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.031093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.031093 (E_RNA) where: Base-Base interactions energy: -153.036 where: short stacking energy: -66.783 Base-Backbone interact. energy: -0.148 local terms energy: -85.846202 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.000 (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: 393 Temperature: 1.000000 Total energy: -225.707475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.707475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.707475 (E_RNA) where: Base-Base interactions energy: -148.961 where: short stacking energy: -68.228 Base-Backbone interact. energy: -0.098 local terms energy: -76.648238 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -196.350993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.350993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.350993 (E_RNA) where: Base-Base interactions energy: -126.628 where: short stacking energy: -49.227 Base-Backbone interact. energy: 0.415 local terms energy: -70.137235 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -136.063607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.063607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.063607 (E_RNA) where: Base-Base interactions energy: -71.025 where: short stacking energy: -49.280 Base-Backbone interact. energy: -0.306 local terms energy: -64.732659 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -110.833356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.833356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.833356 (E_RNA) where: Base-Base interactions energy: -50.473 where: short stacking energy: -31.689 Base-Backbone interact. energy: 0.094 local terms energy: -60.454039 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -99.673812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.673812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673812 (E_RNA) where: Base-Base interactions energy: -44.800 where: short stacking energy: -35.434 Base-Backbone interact. energy: -0.218 local terms energy: -54.656032 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -3.373 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -91.375013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.375013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.375013 (E_RNA) where: Base-Base interactions energy: -37.411 where: short stacking energy: -33.729 Base-Backbone interact. energy: -0.067 local terms energy: -53.896207 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -92.509822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.509822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.509822 (E_RNA) where: Base-Base interactions energy: -36.261 where: short stacking energy: -17.361 Base-Backbone interact. energy: -0.890 local terms energy: -55.359251 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -74.520524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.520524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.520524 (E_RNA) where: Base-Base interactions energy: -22.068 where: short stacking energy: -22.068 Base-Backbone interact. energy: 0.359 local terms energy: -52.811695 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -244.268773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.268773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.268773 (E_RNA) where: Base-Base interactions energy: -164.918 where: short stacking energy: -72.635 Base-Backbone interact. energy: -0.240 local terms energy: -79.111119 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -18.761 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: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -226.652852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.652852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.652852 (E_RNA) where: Base-Base interactions energy: -149.635 where: short stacking energy: -69.577 Base-Backbone interact. energy: -0.720 local terms energy: -76.297460 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -213.331163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.331163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.331163 (E_RNA) where: Base-Base interactions energy: -126.118 where: short stacking energy: -63.486 Base-Backbone interact. energy: -0.659 local terms energy: -86.554420 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 0.000 (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: 394 Temperature: 1.050000 Total energy: -203.276822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.276822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.276822 (E_RNA) where: Base-Base interactions energy: -122.415 where: short stacking energy: -53.789 Base-Backbone interact. energy: -0.209 local terms energy: -80.653390 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -147.560410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.560410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.560410 (E_RNA) where: Base-Base interactions energy: -85.228 where: short stacking energy: -36.809 Base-Backbone interact. energy: -0.569 local terms energy: -61.763429 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -106.196131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.196131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.196131 (E_RNA) where: Base-Base interactions energy: -48.647 where: short stacking energy: -33.714 Base-Backbone interact. energy: 0.176 local terms energy: -57.724975 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -2.635 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: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -114.640406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.640406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.640406 (E_RNA) where: Base-Base interactions energy: -57.835 where: short stacking energy: -40.811 Base-Backbone interact. energy: -0.440 local terms energy: -56.364954 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -9.207 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: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -98.778937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.778937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.778937 (E_RNA) where: Base-Base interactions energy: -44.107 where: short stacking energy: -24.382 Base-Backbone interact. energy: -1.136 local terms energy: -53.536037 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -2.541 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -99.826289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.826289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.826289 (E_RNA) where: Base-Base interactions energy: -47.751 where: short stacking energy: -35.865 Base-Backbone interact. energy: -0.265 local terms energy: -51.809820 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -89.242096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.242096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.242096 (E_RNA) where: Base-Base interactions energy: -46.944 where: short stacking energy: -20.519 Base-Backbone interact. energy: -0.647 local terms energy: -41.650514 where: bonds (distance) C4'-P energy: -9.182 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -9.263 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: 2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -236.061203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.061203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.061203 (E_RNA) where: Base-Base interactions energy: -154.793 where: short stacking energy: -68.103 Base-Backbone interact. energy: -0.001 local terms energy: -81.267038 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -214.181766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.181766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.181766 (E_RNA) where: Base-Base interactions energy: -130.449 where: short stacking energy: -55.214 Base-Backbone interact. energy: -1.082 local terms energy: -82.651056 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -234.489128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.489128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.489128 (E_RNA) where: Base-Base interactions energy: -155.723 where: short stacking energy: -69.113 Base-Backbone interact. energy: -0.117 local terms energy: -78.648657 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -22.452 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: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -209.822297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.822297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.822297 (E_RNA) where: Base-Base interactions energy: -133.401 where: short stacking energy: -61.935 Base-Backbone interact. energy: -0.645 local terms energy: -75.775939 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.000 (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: 395 Temperature: 1.100000 Total energy: -139.712382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.712382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.712382 (E_RNA) where: Base-Base interactions energy: -72.853 where: short stacking energy: -36.847 Base-Backbone interact. energy: -0.121 local terms energy: -66.739040 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -10.405 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: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -98.613108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.613108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.613108 (E_RNA) where: Base-Base interactions energy: -42.052 where: short stacking energy: -41.324 Base-Backbone interact. energy: -0.038 local terms energy: -56.523980 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -90.907451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.907451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.907451 (E_RNA) where: Base-Base interactions energy: -30.063 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.089 local terms energy: -60.755491 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -84.417681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.417681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.417681 (E_RNA) where: Base-Base interactions energy: -34.030 where: short stacking energy: -29.599 Base-Backbone interact. energy: 0.045 local terms energy: -50.432667 where: bonds (distance) C4'-P energy: -8.784 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -93.362887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.362887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.362887 (E_RNA) where: Base-Base interactions energy: -37.317 where: short stacking energy: -37.317 Base-Backbone interact. energy: -0.131 local terms energy: -55.914542 where: bonds (distance) C4'-P energy: -8.366 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -77.506743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.506743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.506743 (E_RNA) where: Base-Base interactions energy: -36.870 where: short stacking energy: -16.073 Base-Backbone interact. energy: -0.117 local terms energy: -40.519585 where: bonds (distance) C4'-P energy: -7.612 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -231.602852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.602852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.602852 (E_RNA) where: Base-Base interactions energy: -153.963 where: short stacking energy: -66.300 Base-Backbone interact. energy: -0.903 local terms energy: -76.737162 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -204.778533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.778533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.778533 (E_RNA) where: Base-Base interactions energy: -127.824 where: short stacking energy: -62.363 Base-Backbone interact. energy: -0.001 local terms energy: -76.952618 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -20.445 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: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -234.415416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.415416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.415416 (E_RNA) where: Base-Base interactions energy: -144.905 where: short stacking energy: -70.747 Base-Backbone interact. energy: -0.138 local terms energy: -89.372012 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -211.665744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.665744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.665744 (E_RNA) where: Base-Base interactions energy: -136.875 where: short stacking energy: -48.232 Base-Backbone interact. energy: -0.038 local terms energy: -74.752725 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -110.955833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.955833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.955833 (E_RNA) where: Base-Base interactions energy: -47.715 where: short stacking energy: -45.036 Base-Backbone interact. energy: 1.099 local terms energy: -64.340168 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -163.350649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.350649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.350649 (E_RNA) where: Base-Base interactions energy: -95.758 where: short stacking energy: -47.176 Base-Backbone interact. energy: -0.582 local terms energy: -67.011182 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -101.490927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.490927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.490927 (E_RNA) where: Base-Base interactions energy: -36.627 where: short stacking energy: -35.962 Base-Backbone interact. energy: -0.139 local terms energy: -64.724969 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -86.324313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.324313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.324313 (E_RNA) where: Base-Base interactions energy: -39.260 where: short stacking energy: -22.728 Base-Backbone interact. energy: -0.260 local terms energy: -46.804430 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: 2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -82.788470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.788470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.788470 (E_RNA) where: Base-Base interactions energy: -26.669 where: short stacking energy: -26.669 Base-Backbone interact. energy: -0.085 local terms energy: -56.033842 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -87.489189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.489189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.489189 (E_RNA) where: Base-Base interactions energy: -23.534 where: short stacking energy: -23.530 Base-Backbone interact. energy: -0.114 local terms energy: -63.840732 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -231.411038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.411038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.411038 (E_RNA) where: Base-Base interactions energy: -148.719 where: short stacking energy: -66.149 Base-Backbone interact. energy: -0.027 local terms energy: -82.665069 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -202.592151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.592151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.592151 (E_RNA) where: Base-Base interactions energy: -121.053 where: short stacking energy: -63.221 Base-Backbone interact. energy: -0.062 local terms energy: -81.476813 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -18.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -226.633372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.633372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.633372 (E_RNA) where: Base-Base interactions energy: -145.433 where: short stacking energy: -66.334 Base-Backbone interact. energy: 0.892 local terms energy: -82.091803 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -200.891193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.891193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.891193 (E_RNA) where: Base-Base interactions energy: -123.226 where: short stacking energy: -60.252 Base-Backbone interact. energy: -0.640 local terms energy: -77.026002 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.000 (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: 397 Temperature: 1.100000 Total energy: -108.523059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.523059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.523059 (E_RNA) where: Base-Base interactions energy: -44.506 where: short stacking energy: -44.506 Base-Backbone interact. energy: -0.006 local terms energy: -64.011072 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -171.770540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.770540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.770540 (E_RNA) where: Base-Base interactions energy: -108.990 where: short stacking energy: -49.347 Base-Backbone interact. energy: -0.043 local terms energy: -62.737353 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -9.357 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -12.234 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: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -104.772063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.772063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.772063 (E_RNA) where: Base-Base interactions energy: -54.845 where: short stacking energy: -32.741 Base-Backbone interact. energy: -0.185 local terms energy: -49.742280 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -94.663955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.663955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.663955 (E_RNA) where: Base-Base interactions energy: -42.036 where: short stacking energy: -27.742 Base-Backbone interact. energy: 1.355 local terms energy: -53.982789 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -9.673 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -86.849369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.849369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.849369 (E_RNA) where: Base-Base interactions energy: -34.191 where: short stacking energy: -34.191 Base-Backbone interact. energy: -0.163 local terms energy: -52.495636 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -82.472106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.472106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.472106 (E_RNA) where: Base-Base interactions energy: -30.555 where: short stacking energy: -30.223 Base-Backbone interact. energy: -0.162 local terms energy: -51.755378 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -4.213 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: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -234.138472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.138472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.138472 (E_RNA) where: Base-Base interactions energy: -151.723 where: short stacking energy: -69.736 Base-Backbone interact. energy: -0.029 local terms energy: -82.385731 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -227.337708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.337708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.337708 (E_RNA) where: Base-Base interactions energy: -154.146 where: short stacking energy: -72.937 Base-Backbone interact. energy: -0.350 local terms energy: -72.842092 where: bonds (distance) C4'-P energy: -10.391 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -229.369271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.369271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.369271 (E_RNA) where: Base-Base interactions energy: -153.650 where: short stacking energy: -70.066 Base-Backbone interact. energy: -0.025 local terms energy: -75.694283 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 1.050000 Total energy: -204.862613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.862613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.862613 (E_RNA) where: Base-Base interactions energy: -134.181 where: short stacking energy: -55.554 Base-Backbone interact. energy: -0.796 local terms energy: -69.885789 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -14.546 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -173.970301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.970301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.970301 (E_RNA) where: Base-Base interactions energy: -107.920 where: short stacking energy: -63.510 Base-Backbone interact. energy: 0.925 local terms energy: -66.974578 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (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: 398 Temperature: 1.150000 Total energy: -102.589649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.589649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.589649 (E_RNA) where: Base-Base interactions energy: -39.345 where: short stacking energy: -38.063 Base-Backbone interact. energy: -0.089 local terms energy: -63.155142 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -95.726336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.726336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.726336 (E_RNA) where: Base-Base interactions energy: -39.809 where: short stacking energy: -39.809 Base-Backbone interact. energy: -0.187 local terms energy: -55.730700 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -85.528126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.528126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.528126 (E_RNA) where: Base-Base interactions energy: -33.404 where: short stacking energy: -26.124 Base-Backbone interact. energy: -1.111 local terms energy: -51.013702 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -80.790803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.790803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.790803 (E_RNA) where: Base-Base interactions energy: -32.583 where: short stacking energy: -32.583 Base-Backbone interact. energy: -0.098 local terms energy: -48.109234 where: bonds (distance) C4'-P energy: -9.285 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -82.782101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.782101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.782101 (E_RNA) where: Base-Base interactions energy: -24.509 where: short stacking energy: -24.509 Base-Backbone interact. energy: -0.199 local terms energy: -58.073997 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -237.874211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.874211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.874211 (E_RNA) where: Base-Base interactions energy: -152.121 where: short stacking energy: -76.912 Base-Backbone interact. energy: -0.500 local terms energy: -85.253375 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -235.147404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.147404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.147404 (E_RNA) where: Base-Base interactions energy: -152.159 where: short stacking energy: -69.840 Base-Backbone interact. energy: -0.195 local terms energy: -82.793375 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -215.672388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.672388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.672388 (E_RNA) where: Base-Base interactions energy: -137.819 where: short stacking energy: -56.950 Base-Backbone interact. energy: -0.810 local terms energy: -77.043106 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 0.000 (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: 399 Temperature: 1.050000 Total energy: -208.337715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.337715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.337715 (E_RNA) where: Base-Base interactions energy: -141.129 where: short stacking energy: -64.518 Base-Backbone interact. energy: -0.376 local terms energy: -66.833106 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.000 (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: 399 Temperature: 1.100000 Total energy: -168.846598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.846598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.846598 (E_RNA) where: Base-Base interactions energy: -106.304 where: short stacking energy: -48.252 Base-Backbone interact. energy: -0.057 local terms energy: -62.485451 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -100.056721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.056721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.056721 (E_RNA) where: Base-Base interactions energy: -41.317 where: short stacking energy: -29.973 Base-Backbone interact. energy: -0.312 local terms energy: -58.427336 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -95.836493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.836493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.836493 (E_RNA) where: Base-Base interactions energy: -39.572 where: short stacking energy: -39.572 Base-Backbone interact. energy: -0.034 local terms energy: -56.231164 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -85.519325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.519325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.519325 (E_RNA) where: Base-Base interactions energy: -23.829 where: short stacking energy: -19.200 Base-Backbone interact. energy: -0.038 local terms energy: -61.652380 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -4.218 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -84.985200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.985200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.985200 (E_RNA) where: Base-Base interactions energy: -30.054 where: short stacking energy: -30.054 Base-Backbone interact. energy: -0.120 local terms energy: -54.811743 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -7.939 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: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -81.890261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.890261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.890261 (E_RNA) where: Base-Base interactions energy: -30.980 where: short stacking energy: -30.980 Base-Backbone interact. energy: 1.286 local terms energy: -52.195629 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -9.845 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -237.466924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.466924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.466924 (E_RNA) where: Base-Base interactions energy: -151.100 where: short stacking energy: -72.070 Base-Backbone interact. energy: -0.024 local terms energy: -86.342958 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -235.821064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.821064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.821064 (E_RNA) where: Base-Base interactions energy: -151.686 where: short stacking energy: -76.749 Base-Backbone interact. energy: -0.714 local terms energy: -83.422039 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -229.970906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.970906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.970906 (E_RNA) where: Base-Base interactions energy: -156.770 where: short stacking energy: -63.660 Base-Backbone interact. energy: -1.534 local terms energy: -71.667004 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.050000 Total energy: -205.921196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.921196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.921196 (E_RNA) where: Base-Base interactions energy: -132.812 where: short stacking energy: -64.887 Base-Backbone interact. energy: -0.006 local terms energy: -73.103550 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -18.082 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: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -185.342375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.342375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.342375 (E_RNA) where: Base-Base interactions energy: -108.324 where: short stacking energy: -53.657 Base-Backbone interact. energy: -0.098 local terms energy: -76.920799 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -109.359743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.359743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.359743 (E_RNA) where: Base-Base interactions energy: -40.540 where: short stacking energy: -36.566 Base-Backbone interact. energy: -1.205 local terms energy: -67.614059 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.200000 Total energy: -100.154887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.154887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.154887 (E_RNA) where: Base-Base interactions energy: -57.001 where: short stacking energy: -13.022 Base-Backbone interact. energy: 0.739 local terms energy: -43.893304 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: 3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -80.722556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.722556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.722556 (E_RNA) where: Base-Base interactions energy: -22.690 where: short stacking energy: -22.488 Base-Backbone interact. energy: -0.251 local terms energy: -57.781404 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -79.416024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.416024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.416024 (E_RNA) where: Base-Base interactions energy: -27.968 where: short stacking energy: -25.018 Base-Backbone interact. energy: -0.225 local terms energy: -51.223669 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -7.257 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -73.475757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.475757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.475757 (E_RNA) where: Base-Base interactions energy: -31.627 where: short stacking energy: -15.824 Base-Backbone interact. energy: -0.292 local terms energy: -41.556417 where: bonds (distance) C4'-P energy: -9.376 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: 4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -239.963857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.963857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.963857 (E_RNA) where: Base-Base interactions energy: -154.149 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.005 local terms energy: -85.809625 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -21.965 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: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -226.652578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.652578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.652578 (E_RNA) where: Base-Base interactions energy: -149.190 where: short stacking energy: -68.251 Base-Backbone interact. energy: -0.371 local terms energy: -77.091040 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -224.756419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.756419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.756419 (E_RNA) where: Base-Base interactions energy: -143.446 where: short stacking energy: -71.686 Base-Backbone interact. energy: -0.187 local terms energy: -81.123407 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -199.650614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.650614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.650614 (E_RNA) where: Base-Base interactions energy: -122.118 where: short stacking energy: -54.619 Base-Backbone interact. energy: -0.010 local terms energy: -77.522669 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (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: 401 Temperature: 1.100000 Total energy: -200.010748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.010748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.010748 (E_RNA) where: Base-Base interactions energy: -125.293 where: short stacking energy: -57.951 Base-Backbone interact. energy: -0.766 local terms energy: -73.951326 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -116.839416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.839416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.839416 (E_RNA) where: Base-Base interactions energy: -57.934 where: short stacking energy: -31.117 Base-Backbone interact. energy: 0.192 local terms energy: -59.097262 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -100.456597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.456597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.456597 (E_RNA) where: Base-Base interactions energy: -40.893 where: short stacking energy: -29.116 Base-Backbone interact. energy: -0.147 local terms energy: -59.416997 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -3.395 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: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -91.793202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.793202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.793202 (E_RNA) where: Base-Base interactions energy: -46.855 where: short stacking energy: -21.720 Base-Backbone interact. energy: -0.373 local terms energy: -44.564598 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -9.824 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -89.738698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.738698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.738698 (E_RNA) where: Base-Base interactions energy: -25.406 where: short stacking energy: -25.283 Base-Backbone interact. energy: 1.238 local terms energy: -65.570932 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -79.517915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.517915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.517915 (E_RNA) where: Base-Base interactions energy: -27.206 where: short stacking energy: -25.257 Base-Backbone interact. energy: -0.028 local terms energy: -52.283911 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: 1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -240.381338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.381338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.381338 (E_RNA) where: Base-Base interactions energy: -155.616 where: short stacking energy: -65.463 Base-Backbone interact. energy: -0.021 local terms energy: -84.743844 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -237.800629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.800629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.800629 (E_RNA) where: Base-Base interactions energy: -165.444 where: short stacking energy: -63.562 Base-Backbone interact. energy: -0.584 local terms energy: -71.772700 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -230.885375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.885375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.885375 (E_RNA) where: Base-Base interactions energy: -149.149 where: short stacking energy: -67.664 Base-Backbone interact. energy: -0.333 local terms energy: -81.403338 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (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: 402 Temperature: 1.050000 Total energy: -204.276997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.276997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.276997 (E_RNA) where: Base-Base interactions energy: -126.546 where: short stacking energy: -63.380 Base-Backbone interact. energy: -0.138 local terms energy: -77.593254 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -190.451864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.451864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.451864 (E_RNA) where: Base-Base interactions energy: -116.905 where: short stacking energy: -52.417 Base-Backbone interact. energy: -0.130 local terms energy: -73.416285 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (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: 402 Temperature: 1.150000 Total energy: -109.938562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.938562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.938562 (E_RNA) where: Base-Base interactions energy: -51.241 where: short stacking energy: -44.221 Base-Backbone interact. energy: -0.061 local terms energy: -58.636721 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -9.620 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: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -84.854217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.854217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.854217 (E_RNA) where: Base-Base interactions energy: -27.760 where: short stacking energy: -26.309 Base-Backbone interact. energy: 1.041 local terms energy: -58.134737 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -90.394998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.394998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.394998 (E_RNA) where: Base-Base interactions energy: -30.536 where: short stacking energy: -30.536 Base-Backbone interact. energy: -0.009 local terms energy: -59.849971 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -84.440591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.440591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.440591 (E_RNA) where: Base-Base interactions energy: -34.982 where: short stacking energy: -27.798 Base-Backbone interact. energy: -1.488 local terms energy: -47.971279 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -9.656 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -71.346150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.346150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.346150 (E_RNA) where: Base-Base interactions energy: -27.833 where: short stacking energy: -9.934 Base-Backbone interact. energy: -0.212 local terms energy: -43.300880 where: bonds (distance) C4'-P energy: -8.784 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -233.497854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.497854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.497854 (E_RNA) where: Base-Base interactions energy: -144.965 where: short stacking energy: -66.172 Base-Backbone interact. energy: -0.084 local terms energy: -88.449499 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -241.100379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.100379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.100379 (E_RNA) where: Base-Base interactions energy: -163.285 where: short stacking energy: -60.753 Base-Backbone interact. energy: 0.161 local terms energy: -77.976379 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -220.776660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.776660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.776660 (E_RNA) where: Base-Base interactions energy: -147.652 where: short stacking energy: -66.058 Base-Backbone interact. energy: -0.066 local terms energy: -73.059193 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 1.050000 Total energy: -197.337431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.337431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.337431 (E_RNA) where: Base-Base interactions energy: -119.429 where: short stacking energy: -65.747 Base-Backbone interact. energy: -0.022 local terms energy: -77.887039 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -162.598418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.598418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.598418 (E_RNA) where: Base-Base interactions energy: -94.354 where: short stacking energy: -37.948 Base-Backbone interact. energy: 0.724 local terms energy: -68.967858 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 1.150000 Total energy: -92.578150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.578150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.578150 (E_RNA) where: Base-Base interactions energy: -35.153 where: short stacking energy: -35.153 Base-Backbone interact. energy: -0.333 local terms energy: -57.092216 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 1.200000 Total energy: -87.126836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.126836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.126836 (E_RNA) where: Base-Base interactions energy: -27.428 where: short stacking energy: -28.425 Base-Backbone interact. energy: -0.200 local terms energy: -59.498705 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -4.091 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: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -84.549261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.549261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.549261 (E_RNA) where: Base-Base interactions energy: -27.269 where: short stacking energy: -25.909 Base-Backbone interact. energy: -0.008 local terms energy: -57.271781 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -84.267670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.267670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.267670 (E_RNA) where: Base-Base interactions energy: -24.788 where: short stacking energy: -24.788 Base-Backbone interact. energy: -0.100 local terms energy: -59.379797 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -9.000 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: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -81.467507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.467507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.467507 (E_RNA) where: Base-Base interactions energy: -25.074 where: short stacking energy: -25.074 Base-Backbone interact. energy: -0.141 local terms energy: -56.252133 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -222.384011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.384011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.384011 (E_RNA) where: Base-Base interactions energy: -147.146 where: short stacking energy: -63.889 Base-Backbone interact. energy: -0.191 local terms energy: -75.046813 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -237.407232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.407232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.407232 (E_RNA) where: Base-Base interactions energy: -161.811 where: short stacking energy: -74.107 Base-Backbone interact. energy: -0.013 local terms energy: -75.582516 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -229.642622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.642622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.642622 (E_RNA) where: Base-Base interactions energy: -152.473 where: short stacking energy: -72.746 Base-Backbone interact. energy: -1.578 local terms energy: -75.591544 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 1.050000 Total energy: -206.274372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.274372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.274372 (E_RNA) where: Base-Base interactions energy: -131.742 where: short stacking energy: -67.594 Base-Backbone interact. energy: -0.728 local terms energy: -73.803859 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -22.447 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: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -178.733951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.733951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.733951 (E_RNA) where: Base-Base interactions energy: -108.318 where: short stacking energy: -54.742 Base-Backbone interact. energy: 0.060 local terms energy: -70.476637 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 1.150000 Total energy: -131.161845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.161845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.161845 (E_RNA) where: Base-Base interactions energy: -69.450 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.161 local terms energy: -61.549914 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 1.200000 Total energy: -102.232558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.232558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.232558 (E_RNA) where: Base-Base interactions energy: -44.363 where: short stacking energy: -26.451 Base-Backbone interact. energy: 0.185 local terms energy: -58.053824 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -91.440776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.440776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.440776 (E_RNA) where: Base-Base interactions energy: -43.368 where: short stacking energy: -20.102 Base-Backbone interact. energy: -0.158 local terms energy: -47.914565 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -8.309 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: 1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -82.483631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.483631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.483631 (E_RNA) where: Base-Base interactions energy: -25.473 where: short stacking energy: -20.775 Base-Backbone interact. energy: -0.077 local terms energy: -56.933647 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -79.698977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.698977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.698977 (E_RNA) where: Base-Base interactions energy: -29.568 where: short stacking energy: -25.092 Base-Backbone interact. energy: -0.273 local terms energy: -49.858280 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -9.919 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -216.812545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.812545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.812545 (E_RNA) where: Base-Base interactions energy: -135.995 where: short stacking energy: -65.484 Base-Backbone interact. energy: -0.025 local terms energy: -80.792083 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -224.877814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.877814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.877814 (E_RNA) where: Base-Base interactions energy: -140.676 where: short stacking energy: -62.979 Base-Backbone interact. energy: 0.317 local terms energy: -84.519028 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -224.588475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.588475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.588475 (E_RNA) where: Base-Base interactions energy: -140.057 where: short stacking energy: -65.346 Base-Backbone interact. energy: -0.788 local terms energy: -83.743811 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 1.050000 Total energy: -158.389906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.389906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.389906 (E_RNA) where: Base-Base interactions energy: -93.300 where: short stacking energy: -42.050 Base-Backbone interact. energy: -0.080 local terms energy: -65.009530 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -10.295 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 1.100000 Total energy: -184.008014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.008014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.008014 (E_RNA) where: Base-Base interactions energy: -113.640 where: short stacking energy: -46.137 Base-Backbone interact. energy: -0.280 local terms energy: -70.088078 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -11.918 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: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -118.215438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.215438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.215438 (E_RNA) where: Base-Base interactions energy: -63.898 where: short stacking energy: -49.147 Base-Backbone interact. energy: 0.932 local terms energy: -55.248482 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -7.650 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -8.540 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -117.987168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.987168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.987168 (E_RNA) where: Base-Base interactions energy: -66.503 where: short stacking energy: -35.799 Base-Backbone interact. energy: -0.125 local terms energy: -51.358966 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -86.757844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.757844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.757844 (E_RNA) where: Base-Base interactions energy: -36.705 where: short stacking energy: -22.755 Base-Backbone interact. energy: -0.212 local terms energy: -49.841648 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: 1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -84.607739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.607739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.607739 (E_RNA) where: Base-Base interactions energy: -29.359 where: short stacking energy: -21.936 Base-Backbone interact. energy: -0.684 local terms energy: -54.565360 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: 1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -84.094000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.094000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.094000 (E_RNA) where: Base-Base interactions energy: -35.154 where: short stacking energy: -14.934 Base-Backbone interact. energy: -0.578 local terms energy: -48.361975 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: 2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -239.617424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.617424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.617424 (E_RNA) where: Base-Base interactions energy: -157.266 where: short stacking energy: -70.057 Base-Backbone interact. energy: -0.005 local terms energy: -82.346813 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -230.294001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.294001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.294001 (E_RNA) where: Base-Base interactions energy: -149.447 where: short stacking energy: -65.865 Base-Backbone interact. energy: -0.843 local terms energy: -80.003757 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -226.646965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.646965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.646965 (E_RNA) where: Base-Base interactions energy: -146.753 where: short stacking energy: -66.812 Base-Backbone interact. energy: -0.004 local terms energy: -79.889777 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -157.493974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.493974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.493974 (E_RNA) where: Base-Base interactions energy: -90.803 where: short stacking energy: -48.053 Base-Backbone interact. energy: -0.094 local terms energy: -66.596467 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 1.100000 Total energy: -192.528101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.528101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.528101 (E_RNA) where: Base-Base interactions energy: -124.903 where: short stacking energy: -58.867 Base-Backbone interact. energy: -0.001 local terms energy: -67.623630 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -18.916 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: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -105.658107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.658107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.658107 (E_RNA) where: Base-Base interactions energy: -49.442 where: short stacking energy: -45.940 Base-Backbone interact. energy: -0.327 local terms energy: -55.889292 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 1.200000 Total energy: -99.338400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.338400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.338400 (E_RNA) where: Base-Base interactions energy: -35.632 where: short stacking energy: -33.869 Base-Backbone interact. energy: -0.388 local terms energy: -63.319098 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -6.087 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -80.407199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.407199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.407199 (E_RNA) where: Base-Base interactions energy: -28.342 where: short stacking energy: -28.342 Base-Backbone interact. energy: -0.218 local terms energy: -51.846695 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -90.056176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.056176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.056176 (E_RNA) where: Base-Base interactions energy: -32.754 where: short stacking energy: -24.532 Base-Backbone interact. energy: -0.265 local terms energy: -57.037053 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: 1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -79.406057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.406057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.406057 (E_RNA) where: Base-Base interactions energy: -28.952 where: short stacking energy: -28.952 Base-Backbone interact. energy: -0.091 local terms energy: -50.362669 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -231.079221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.079221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.079221 (E_RNA) where: Base-Base interactions energy: -150.447 where: short stacking energy: -61.891 Base-Backbone interact. energy: -0.184 local terms energy: -80.448331 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -235.082522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.082522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.082522 (E_RNA) where: Base-Base interactions energy: -153.316 where: short stacking energy: -68.829 Base-Backbone interact. energy: -0.080 local terms energy: -81.686536 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -227.756567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.756567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.756567 (E_RNA) where: Base-Base interactions energy: -143.586 where: short stacking energy: -59.347 Base-Backbone interact. energy: -0.002 local terms energy: -84.168709 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.050000 Total energy: -195.226657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.226657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.226657 (E_RNA) where: Base-Base interactions energy: -122.079 where: short stacking energy: -63.906 Base-Backbone interact. energy: -0.082 local terms energy: -73.066586 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -152.779520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.779520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.779520 (E_RNA) where: Base-Base interactions energy: -85.644 where: short stacking energy: -44.967 Base-Backbone interact. energy: -0.204 local terms energy: -66.931597 where: bonds (distance) C4'-P energy: -9.881 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.150000 Total energy: -115.239479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.239479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.239479 (E_RNA) where: Base-Base interactions energy: -60.621 where: short stacking energy: -39.648 Base-Backbone interact. energy: -0.133 local terms energy: -54.484665 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -8.948 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 1.200000 Total energy: -92.500826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.500826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.500826 (E_RNA) where: Base-Base interactions energy: -40.192 where: short stacking energy: -24.975 Base-Backbone interact. energy: -0.101 local terms energy: -52.207830 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: 3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -88.263545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.263545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.263545 (E_RNA) where: Base-Base interactions energy: -30.024 where: short stacking energy: -30.024 Base-Backbone interact. energy: -0.118 local terms energy: -58.120856 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -9.361 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -82.216660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.216660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.216660 (E_RNA) where: Base-Base interactions energy: -28.648 where: short stacking energy: -26.778 Base-Backbone interact. energy: -0.345 local terms energy: -53.223262 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -76.105983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.105983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.105983 (E_RNA) where: Base-Base interactions energy: -27.400 where: short stacking energy: -27.400 Base-Backbone interact. energy: -0.164 local terms energy: -48.541889 where: bonds (distance) C4'-P energy: -10.080 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -244.081412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.081412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.081412 (E_RNA) where: Base-Base interactions energy: -158.918 where: short stacking energy: -69.802 Base-Backbone interact. energy: -1.508 local terms energy: -83.655335 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -230.926142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.926142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.926142 (E_RNA) where: Base-Base interactions energy: -150.188 where: short stacking energy: -67.032 Base-Backbone interact. energy: -0.876 local terms energy: -79.861833 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -234.940785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.940785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.940785 (E_RNA) where: Base-Base interactions energy: -150.404 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.025 local terms energy: -84.512275 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -195.666474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.666474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.666474 (E_RNA) where: Base-Base interactions energy: -128.791 where: short stacking energy: -54.422 Base-Backbone interact. energy: -0.091 local terms energy: -66.784645 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -105.653228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.653228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.653228 (E_RNA) where: Base-Base interactions energy: -44.921 where: short stacking energy: -29.169 Base-Backbone interact. energy: -0.127 local terms energy: -60.605404 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -9.414 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -5.277 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -151.033708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.033708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.033708 (E_RNA) where: Base-Base interactions energy: -86.076 where: short stacking energy: -43.863 Base-Backbone interact. energy: -0.431 local terms energy: -64.526786 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -93.766505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.766505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.766505 (E_RNA) where: Base-Base interactions energy: -39.069 where: short stacking energy: -26.051 Base-Backbone interact. energy: -1.040 local terms energy: -53.657374 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: 0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -89.078124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.078124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.078124 (E_RNA) where: Base-Base interactions energy: -34.930 where: short stacking energy: -22.456 Base-Backbone interact. energy: 0.564 local terms energy: -54.711612 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -97.817017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.817017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.817017 (E_RNA) where: Base-Base interactions energy: -39.992 where: short stacking energy: -28.944 Base-Backbone interact. energy: -0.307 local terms energy: -57.517764 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -79.386388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.386388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.386388 (E_RNA) where: Base-Base interactions energy: -24.637 where: short stacking energy: -23.810 Base-Backbone interact. energy: -0.268 local terms energy: -54.481803 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -239.708713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.708713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.708713 (E_RNA) where: Base-Base interactions energy: -148.285 where: short stacking energy: -75.234 Base-Backbone interact. energy: -0.001 local terms energy: -91.423071 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -232.458520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.458520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.458520 (E_RNA) where: Base-Base interactions energy: -151.833 where: short stacking energy: -67.300 Base-Backbone interact. energy: -0.008 local terms energy: -80.617869 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -20.181 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: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -228.355003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.355003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.355003 (E_RNA) where: Base-Base interactions energy: -155.031 where: short stacking energy: -68.674 Base-Backbone interact. energy: -0.100 local terms energy: -73.223781 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 1.050000 Total energy: -220.550047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.550047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.550047 (E_RNA) where: Base-Base interactions energy: -145.667 where: short stacking energy: -58.140 Base-Backbone interact. energy: -0.657 local terms energy: -74.225964 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -16.944 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: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -110.623721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.623721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.623721 (E_RNA) where: Base-Base interactions energy: -47.226 where: short stacking energy: -34.000 Base-Backbone interact. energy: -0.064 local terms energy: -63.334041 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 1.150000 Total energy: -145.985588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.985588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.985588 (E_RNA) where: Base-Base interactions energy: -80.397 where: short stacking energy: -45.918 Base-Backbone interact. energy: -2.185 local terms energy: -63.404311 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -10.125 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -108.236029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.236029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.236029 (E_RNA) where: Base-Base interactions energy: -56.791 where: short stacking energy: -34.757 Base-Backbone interact. energy: -0.063 local terms energy: -51.381690 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -96.779938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.779938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.779938 (E_RNA) where: Base-Base interactions energy: -36.849 where: short stacking energy: -27.369 Base-Backbone interact. energy: -0.224 local terms energy: -59.707315 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -87.488040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.488040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.488040 (E_RNA) where: Base-Base interactions energy: -37.719 where: short stacking energy: -33.952 Base-Backbone interact. energy: -0.166 local terms energy: -49.603359 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -8.885 flat angles P-C4'-P energy: -2.848 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -81.370661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.370661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.370661 (E_RNA) where: Base-Base interactions energy: -25.130 where: short stacking energy: -23.831 Base-Backbone interact. energy: 1.341 local terms energy: -57.582085 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -233.972615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.972615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.972615 (E_RNA) where: Base-Base interactions energy: -161.265 where: short stacking energy: -71.294 Base-Backbone interact. energy: -0.212 local terms energy: -72.495249 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -202.105122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.105122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.105122 (E_RNA) where: Base-Base interactions energy: -122.685 where: short stacking energy: -68.421 Base-Backbone interact. energy: -0.115 local terms energy: -79.304918 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -226.181642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.181642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.181642 (E_RNA) where: Base-Base interactions energy: -147.716 where: short stacking energy: -67.047 Base-Backbone interact. energy: -0.137 local terms energy: -78.329157 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -22.277 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: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -208.968204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.968204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.968204 (E_RNA) where: Base-Base interactions energy: -140.876 where: short stacking energy: -58.562 Base-Backbone interact. energy: -0.385 local terms energy: -67.706980 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -14.868 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: 410 Temperature: 1.100000 Total energy: -152.519618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.519618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.519618 (E_RNA) where: Base-Base interactions energy: -95.001 where: short stacking energy: -42.875 Base-Backbone interact. energy: 0.594 local terms energy: -58.111804 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -3.719 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (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: 410 Temperature: 1.150000 Total energy: -113.934035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.934035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.934035 (E_RNA) where: Base-Base interactions energy: -56.993 where: short stacking energy: -36.462 Base-Backbone interact. energy: -0.114 local terms energy: -56.827107 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -87.774107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.774107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.774107 (E_RNA) where: Base-Base interactions energy: -37.181 where: short stacking energy: -30.898 Base-Backbone interact. energy: -0.582 local terms energy: -50.011592 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -96.312696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.312696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.312696 (E_RNA) where: Base-Base interactions energy: -44.025 where: short stacking energy: -35.220 Base-Backbone interact. energy: -0.059 local terms energy: -52.228081 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -7.738 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -86.812382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.812382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.812382 (E_RNA) where: Base-Base interactions energy: -28.991 where: short stacking energy: -28.991 Base-Backbone interact. energy: -0.092 local terms energy: -57.729374 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -78.116244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.116244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.116244 (E_RNA) where: Base-Base interactions energy: -28.845 where: short stacking energy: -26.547 Base-Backbone interact. energy: -0.125 local terms energy: -49.146189 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -241.588054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.588054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.588054 (E_RNA) where: Base-Base interactions energy: -156.169 where: short stacking energy: -70.506 Base-Backbone interact. energy: -0.007 local terms energy: -85.412348 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -223.013123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.013123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.013123 (E_RNA) where: Base-Base interactions energy: -144.027 where: short stacking energy: -58.686 Base-Backbone interact. energy: -0.027 local terms energy: -78.959693 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -208.917488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.917488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.917488 (E_RNA) where: Base-Base interactions energy: -134.224 where: short stacking energy: -60.285 Base-Backbone interact. energy: -0.009 local terms energy: -74.684616 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 1.050000 Total energy: -201.243836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.243836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.243836 (E_RNA) where: Base-Base interactions energy: -132.326 where: short stacking energy: -57.274 Base-Backbone interact. energy: -0.575 local terms energy: -68.342323 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -157.437724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.437724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.437724 (E_RNA) where: Base-Base interactions energy: -92.005 where: short stacking energy: -41.364 Base-Backbone interact. energy: -0.100 local terms energy: -65.332441 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -10.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -92.817022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.817022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.817022 (E_RNA) where: Base-Base interactions energy: -42.720 where: short stacking energy: -35.091 Base-Backbone interact. energy: -0.025 local terms energy: -50.072418 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -9.244 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -108.987078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.987078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.987078 (E_RNA) where: Base-Base interactions energy: -54.148 where: short stacking energy: -31.500 Base-Backbone interact. energy: -0.166 local terms energy: -54.673614 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -92.625780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.625780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.625780 (E_RNA) where: Base-Base interactions energy: -29.947 where: short stacking energy: -27.531 Base-Backbone interact. energy: -0.093 local terms energy: -62.585470 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -5.473 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: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -83.268670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.268670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.268670 (E_RNA) where: Base-Base interactions energy: -31.341 where: short stacking energy: -21.224 Base-Backbone interact. energy: -0.106 local terms energy: -51.822184 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -3.062 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -70.030153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.030153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.030153 (E_RNA) where: Base-Base interactions energy: -25.533 where: short stacking energy: -23.829 Base-Backbone interact. energy: -0.206 local terms energy: -44.291178 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: 1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -244.929442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.929442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.929442 (E_RNA) where: Base-Base interactions energy: -166.616 where: short stacking energy: -69.133 Base-Backbone interact. energy: -1.474 local terms energy: -76.839410 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -222.498757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.498757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.498757 (E_RNA) where: Base-Base interactions energy: -139.722 where: short stacking energy: -57.382 Base-Backbone interact. energy: -0.643 local terms energy: -82.133536 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -212.286920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.286920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.286920 (E_RNA) where: Base-Base interactions energy: -141.694 where: short stacking energy: -65.144 Base-Backbone interact. energy: -0.964 local terms energy: -69.629189 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -194.403935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.403935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.403935 (E_RNA) where: Base-Base interactions energy: -118.169 where: short stacking energy: -62.335 Base-Backbone interact. energy: -0.354 local terms energy: -75.880464 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.100000 Total energy: -149.237363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.237363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.237363 (E_RNA) where: Base-Base interactions energy: -77.977 where: short stacking energy: -45.669 Base-Backbone interact. energy: -0.049 local terms energy: -71.211614 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -111.463204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.463204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.463204 (E_RNA) where: Base-Base interactions energy: -54.954 where: short stacking energy: -36.701 Base-Backbone interact. energy: -0.079 local terms energy: -56.429566 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -92.245402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.245402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.245402 (E_RNA) where: Base-Base interactions energy: -42.800 where: short stacking energy: -42.800 Base-Backbone interact. energy: 0.294 local terms energy: -49.739618 where: bonds (distance) C4'-P energy: -7.260 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -89.319331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.319331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.319331 (E_RNA) where: Base-Base interactions energy: -30.166 where: short stacking energy: -29.758 Base-Backbone interact. energy: -0.076 local terms energy: -59.077742 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -8.622 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -86.892613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.892613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.892613 (E_RNA) where: Base-Base interactions energy: -38.250 where: short stacking energy: -20.814 Base-Backbone interact. energy: -0.089 local terms energy: -48.554061 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -86.694286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.694286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.694286 (E_RNA) where: Base-Base interactions energy: -30.298 where: short stacking energy: -25.785 Base-Backbone interact. energy: -0.027 local terms energy: -56.369059 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -233.922832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.922832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.922832 (E_RNA) where: Base-Base interactions energy: -157.638 where: short stacking energy: -71.356 Base-Backbone interact. energy: -0.004 local terms energy: -76.280990 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -7.982 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -21.674 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: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -217.255250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.255250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.255250 (E_RNA) where: Base-Base interactions energy: -142.356 where: short stacking energy: -63.440 Base-Backbone interact. energy: -0.026 local terms energy: -74.873216 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -226.694253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.694253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.694253 (E_RNA) where: Base-Base interactions energy: -154.432 where: short stacking energy: -69.906 Base-Backbone interact. energy: -0.410 local terms energy: -71.852532 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.050000 Total energy: -217.238799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.238799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.238799 (E_RNA) where: Base-Base interactions energy: -147.948 where: short stacking energy: -70.342 Base-Backbone interact. energy: -0.058 local terms energy: -69.232445 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -137.810710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.810710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.810710 (E_RNA) where: Base-Base interactions energy: -79.156 where: short stacking energy: -37.376 Base-Backbone interact. energy: 1.001 local terms energy: -59.655656 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -104.253345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.253345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.253345 (E_RNA) where: Base-Base interactions energy: -48.440 where: short stacking energy: -26.030 Base-Backbone interact. energy: 0.356 local terms energy: -56.169009 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -113.127639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.127639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.127639 (E_RNA) where: Base-Base interactions energy: -56.401 where: short stacking energy: -31.727 Base-Backbone interact. energy: -0.247 local terms energy: -56.479691 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -85.410083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.410083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.410083 (E_RNA) where: Base-Base interactions energy: -33.933 where: short stacking energy: -26.861 Base-Backbone interact. energy: 1.912 local terms energy: -53.389351 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -73.024954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.024954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.024954 (E_RNA) where: Base-Base interactions energy: -27.687 where: short stacking energy: -21.065 Base-Backbone interact. energy: -0.265 local terms energy: -45.072354 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -77.031017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.031017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.031017 (E_RNA) where: Base-Base interactions energy: -27.245 where: short stacking energy: -23.372 Base-Backbone interact. energy: -0.273 local terms energy: -49.512230 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: 2.603 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -219.656609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.656609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.656609 (E_RNA) where: Base-Base interactions energy: -143.794 where: short stacking energy: -73.502 Base-Backbone interact. energy: -0.024 local terms energy: -75.838852 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -233.013770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.013770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.013770 (E_RNA) where: Base-Base interactions energy: -150.684 where: short stacking energy: -72.762 Base-Backbone interact. energy: -0.019 local terms energy: -82.311682 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -221.692646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.692646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.692646 (E_RNA) where: Base-Base interactions energy: -139.869 where: short stacking energy: -60.727 Base-Backbone interact. energy: -0.064 local terms energy: -81.760348 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 1.050000 Total energy: -227.204593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.204593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.204593 (E_RNA) where: Base-Base interactions energy: -143.633 where: short stacking energy: -68.553 Base-Backbone interact. energy: -0.003 local terms energy: -83.568660 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 1.100000 Total energy: -115.639559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.639559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.639559 (E_RNA) where: Base-Base interactions energy: -52.565 where: short stacking energy: -37.637 Base-Backbone interact. energy: -0.055 local terms energy: -63.020056 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 1.150000 Total energy: -136.989319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.989319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.989319 (E_RNA) where: Base-Base interactions energy: -74.764 where: short stacking energy: -40.587 Base-Backbone interact. energy: -1.058 local terms energy: -61.167182 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -100.479710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.479710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.479710 (E_RNA) where: Base-Base interactions energy: -50.555 where: short stacking energy: -22.643 Base-Backbone interact. energy: -0.479 local terms energy: -49.445592 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -2.502 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -93.678984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.678984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.678984 (E_RNA) where: Base-Base interactions energy: -31.824 where: short stacking energy: -30.717 Base-Backbone interact. energy: -0.076 local terms energy: -61.779156 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -79.895981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.895981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.895981 (E_RNA) where: Base-Base interactions energy: -23.975 where: short stacking energy: -23.318 Base-Backbone interact. energy: -0.084 local terms energy: -55.837286 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -79.373278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.373278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.373278 (E_RNA) where: Base-Base interactions energy: -29.844 where: short stacking energy: -28.547 Base-Backbone interact. energy: 1.042 local terms energy: -50.570960 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -215.691257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.691257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.691257 (E_RNA) where: Base-Base interactions energy: -139.408 where: short stacking energy: -61.960 Base-Backbone interact. energy: 0.581 local terms energy: -76.863881 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -224.705920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.705920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.705920 (E_RNA) where: Base-Base interactions energy: -147.836 where: short stacking energy: -63.358 Base-Backbone interact. energy: -0.104 local terms energy: -76.766058 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -21.525 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: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -217.051923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.051923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.051923 (E_RNA) where: Base-Base interactions energy: -136.988 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.203 local terms energy: -79.861026 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -15.542 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: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -215.637011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.637011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.637011 (E_RNA) where: Base-Base interactions energy: -141.717 where: short stacking energy: -57.490 Base-Backbone interact. energy: -0.063 local terms energy: -73.856839 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 1.100000 Total energy: -104.688292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.688292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.688292 (E_RNA) where: Base-Base interactions energy: -53.450 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.019 local terms energy: -51.219337 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 1.150000 Total energy: -123.640280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.640280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.640280 (E_RNA) where: Base-Base interactions energy: -58.680 where: short stacking energy: -44.008 Base-Backbone interact. energy: -0.209 local terms energy: -64.751271 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -9.920 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: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -118.138482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.138482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.138482 (E_RNA) where: Base-Base interactions energy: -65.834 where: short stacking energy: -29.954 Base-Backbone interact. energy: 0.144 local terms energy: -52.448612 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -92.307326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.307326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.307326 (E_RNA) where: Base-Base interactions energy: -37.260 where: short stacking energy: -35.935 Base-Backbone interact. energy: -1.114 local terms energy: -53.933512 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -85.906548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.906548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.906548 (E_RNA) where: Base-Base interactions energy: -40.322 where: short stacking energy: -19.996 Base-Backbone interact. energy: 0.255 local terms energy: -45.839441 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: 1.698 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -79.192417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.192417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.192417 (E_RNA) where: Base-Base interactions energy: -28.259 where: short stacking energy: -29.859 Base-Backbone interact. energy: -0.336 local terms energy: -50.596990 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: 1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -240.755999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.755999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.755999 (E_RNA) where: Base-Base interactions energy: -160.007 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.048 local terms energy: -80.700505 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (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: 416 Temperature: 0.950000 Total energy: -204.019234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.019234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.019234 (E_RNA) where: Base-Base interactions energy: -130.950 where: short stacking energy: -63.082 Base-Backbone interact. energy: -0.312 local terms energy: -72.757103 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -234.272800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.272800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.272800 (E_RNA) where: Base-Base interactions energy: -155.632 where: short stacking energy: -68.944 Base-Backbone interact. energy: -0.388 local terms energy: -78.252519 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -199.049047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.049047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.049047 (E_RNA) where: Base-Base interactions energy: -128.316 where: short stacking energy: -60.548 Base-Backbone interact. energy: -0.665 local terms energy: -70.067843 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.000 (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: 416 Temperature: 1.100000 Total energy: -110.843767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.843767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.843767 (E_RNA) where: Base-Base interactions energy: -45.188 where: short stacking energy: -30.925 Base-Backbone interact. energy: -0.204 local terms energy: -65.452297 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -107.600516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.600516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.600516 (E_RNA) where: Base-Base interactions energy: -45.424 where: short stacking energy: -43.683 Base-Backbone interact. energy: -1.256 local terms energy: -60.920959 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -107.215536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.215536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.215536 (E_RNA) where: Base-Base interactions energy: -49.240 where: short stacking energy: -26.706 Base-Backbone interact. energy: -0.845 local terms energy: -57.130494 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -105.172775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.172775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.172775 (E_RNA) where: Base-Base interactions energy: -55.492 where: short stacking energy: -25.961 Base-Backbone interact. energy: -0.103 local terms energy: -49.577362 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -86.414961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.414961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.414961 (E_RNA) where: Base-Base interactions energy: -28.502 where: short stacking energy: -24.584 Base-Backbone interact. energy: -0.282 local terms energy: -57.631370 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -90.118654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.118654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.118654 (E_RNA) where: Base-Base interactions energy: -38.429 where: short stacking energy: -29.049 Base-Backbone interact. energy: -0.362 local terms energy: -51.328086 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -235.449112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.449112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.449112 (E_RNA) where: Base-Base interactions energy: -156.676 where: short stacking energy: -66.959 Base-Backbone interact. energy: -0.079 local terms energy: -78.694101 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -228.490081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.490081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.490081 (E_RNA) where: Base-Base interactions energy: -149.664 where: short stacking energy: -69.080 Base-Backbone interact. energy: -0.008 local terms energy: -78.818082 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -20.733 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -204.352484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.352484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.352484 (E_RNA) where: Base-Base interactions energy: -122.453 where: short stacking energy: -58.789 Base-Backbone interact. energy: -0.217 local terms energy: -81.682785 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (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: 417 Temperature: 1.050000 Total energy: -186.979599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.979599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.979599 (E_RNA) where: Base-Base interactions energy: -113.337 where: short stacking energy: -57.341 Base-Backbone interact. energy: -0.185 local terms energy: -73.457657 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -146.489631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.489631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.489631 (E_RNA) where: Base-Base interactions energy: -81.832 where: short stacking energy: -44.305 Base-Backbone interact. energy: -0.274 local terms energy: -64.383172 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -106.755867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.755867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.755867 (E_RNA) where: Base-Base interactions energy: -44.031 where: short stacking energy: -33.139 Base-Backbone interact. energy: 0.369 local terms energy: -63.093435 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -91.809597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.809597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.809597 (E_RNA) where: Base-Base interactions energy: -38.103 where: short stacking energy: -21.667 Base-Backbone interact. energy: -0.522 local terms energy: -53.185328 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -85.049613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.049613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.049613 (E_RNA) where: Base-Base interactions energy: -31.378 where: short stacking energy: -30.625 Base-Backbone interact. energy: -1.569 local terms energy: -52.102985 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -2.858 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: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -94.184023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.184023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.184023 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -31.500 Base-Backbone interact. energy: -0.202 local terms energy: -46.036891 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -85.962220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.962220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.962220 (E_RNA) where: Base-Base interactions energy: -33.402 where: short stacking energy: -32.023 Base-Backbone interact. energy: 0.645 local terms energy: -53.205108 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -3.158 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -235.820793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.820793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.820793 (E_RNA) where: Base-Base interactions energy: -151.948 where: short stacking energy: -72.515 Base-Backbone interact. energy: -0.478 local terms energy: -83.395489 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -231.041414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.041414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.041414 (E_RNA) where: Base-Base interactions energy: -147.807 where: short stacking energy: -72.742 Base-Backbone interact. energy: -0.104 local terms energy: -83.130888 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -210.124596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.124596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.124596 (E_RNA) where: Base-Base interactions energy: -134.636 where: short stacking energy: -55.999 Base-Backbone interact. energy: -0.010 local terms energy: -75.478072 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -205.825016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.825016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.825016 (E_RNA) where: Base-Base interactions energy: -130.821 where: short stacking energy: -57.960 Base-Backbone interact. energy: -0.557 local terms energy: -74.446819 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -16.912 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: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -160.397064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.397064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.397064 (E_RNA) where: Base-Base interactions energy: -86.417 where: short stacking energy: -46.075 Base-Backbone interact. energy: -0.209 local terms energy: -73.771207 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (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: 418 Temperature: 1.150000 Total energy: -97.731640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.731640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.731640 (E_RNA) where: Base-Base interactions energy: -35.739 where: short stacking energy: -34.991 Base-Backbone interact. energy: -0.316 local terms energy: -61.677034 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -93.425659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.425659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.425659 (E_RNA) where: Base-Base interactions energy: -45.404 where: short stacking energy: -34.516 Base-Backbone interact. energy: -0.131 local terms energy: -47.891167 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -89.607754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.607754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.607754 (E_RNA) where: Base-Base interactions energy: -27.026 where: short stacking energy: -27.026 Base-Backbone interact. energy: -1.902 local terms energy: -60.679441 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -101.924246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.924246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.924246 (E_RNA) where: Base-Base interactions energy: -57.349 where: short stacking energy: -18.547 Base-Backbone interact. energy: -0.343 local terms energy: -44.231994 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -10.252 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: 2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -78.404787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.404787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.404787 (E_RNA) where: Base-Base interactions energy: -40.232 where: short stacking energy: -18.923 Base-Backbone interact. energy: 1.093 local terms energy: -39.266555 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: 1.322 tors. eta vs tors. theta energy: 1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -241.242508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.242508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.242508 (E_RNA) where: Base-Base interactions energy: -161.793 where: short stacking energy: -71.887 Base-Backbone interact. energy: -0.021 local terms energy: -79.428301 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -228.210793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.210793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.210793 (E_RNA) where: Base-Base interactions energy: -150.122 where: short stacking energy: -66.680 Base-Backbone interact. energy: -0.060 local terms energy: -78.028710 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -224.857740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.857740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.857740 (E_RNA) where: Base-Base interactions energy: -149.165 where: short stacking energy: -64.571 Base-Backbone interact. energy: -0.294 local terms energy: -75.399515 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (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: 419 Temperature: 1.050000 Total energy: -170.332720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.332720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.332720 (E_RNA) where: Base-Base interactions energy: -101.274 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.013 local terms energy: -69.045623 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.000 (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: 419 Temperature: 1.100000 Total energy: -186.998107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.998107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.998107 (E_RNA) where: Base-Base interactions energy: -124.610 where: short stacking energy: -63.393 Base-Backbone interact. energy: -0.042 local terms energy: -62.346287 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -98.802116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.802116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.802116 (E_RNA) where: Base-Base interactions energy: -36.870 where: short stacking energy: -24.808 Base-Backbone interact. energy: -0.119 local terms energy: -61.813653 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -90.880123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.880123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.880123 (E_RNA) where: Base-Base interactions energy: -42.429 where: short stacking energy: -33.389 Base-Backbone interact. energy: -0.024 local terms energy: -48.427592 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -118.618757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.618757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.618757 (E_RNA) where: Base-Base interactions energy: -58.345 where: short stacking energy: -40.100 Base-Backbone interact. energy: 1.419 local terms energy: -61.693325 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -76.906886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.906886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.906886 (E_RNA) where: Base-Base interactions energy: -36.199 where: short stacking energy: -21.802 Base-Backbone interact. energy: -0.686 local terms energy: -40.022070 where: bonds (distance) C4'-P energy: -8.744 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -3.744 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -74.840552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.840552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.840552 (E_RNA) where: Base-Base interactions energy: -26.944 where: short stacking energy: -22.931 Base-Backbone interact. energy: -1.368 local terms energy: -46.528296 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -239.448659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.448659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.448659 (E_RNA) where: Base-Base interactions energy: -156.949 where: short stacking energy: -71.321 Base-Backbone interact. energy: -0.068 local terms energy: -82.431436 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -229.494269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.494269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.494269 (E_RNA) where: Base-Base interactions energy: -146.435 where: short stacking energy: -72.262 Base-Backbone interact. energy: -0.092 local terms energy: -82.967234 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -218.767225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.767225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767225 (E_RNA) where: Base-Base interactions energy: -143.472 where: short stacking energy: -69.573 Base-Backbone interact. energy: -0.087 local terms energy: -75.207914 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -167.763905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.763905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.763905 (E_RNA) where: Base-Base interactions energy: -96.393 where: short stacking energy: -48.477 Base-Backbone interact. energy: -0.115 local terms energy: -71.255616 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (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: 420 Temperature: 1.100000 Total energy: -200.836132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.836132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.836132 (E_RNA) where: Base-Base interactions energy: -127.439 where: short stacking energy: -56.420 Base-Backbone interact. energy: -0.174 local terms energy: -73.223442 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 0.000 (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: 420 Temperature: 1.150000 Total energy: -126.701980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.701980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.701980 (E_RNA) where: Base-Base interactions energy: -63.572 where: short stacking energy: -44.034 Base-Backbone interact. energy: 0.387 local terms energy: -63.517455 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -92.573412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.573412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.573412 (E_RNA) where: Base-Base interactions energy: -33.298 where: short stacking energy: -25.702 Base-Backbone interact. energy: -0.076 local terms energy: -59.198643 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -12.944 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: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -90.043972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.043972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.043972 (E_RNA) where: Base-Base interactions energy: -36.298 where: short stacking energy: -27.557 Base-Backbone interact. energy: -0.239 local terms energy: -53.507181 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -2.602 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -95.400132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.400132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.400132 (E_RNA) where: Base-Base interactions energy: -32.084 where: short stacking energy: -32.084 Base-Backbone interact. energy: -0.002 local terms energy: -63.314068 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -92.338484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.338484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.338484 (E_RNA) where: Base-Base interactions energy: -35.405 where: short stacking energy: -32.630 Base-Backbone interact. energy: -0.112 local terms energy: -56.821253 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -244.121080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.121080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.121080 (E_RNA) where: Base-Base interactions energy: -152.789 where: short stacking energy: -76.310 Base-Backbone interact. energy: -1.055 local terms energy: -90.276750 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -222.317467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.317467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.317467 (E_RNA) where: Base-Base interactions energy: -145.824 where: short stacking energy: -59.712 Base-Backbone interact. energy: -0.075 local terms energy: -76.418635 where: bonds (distance) C4'-P energy: -7.707 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -23.234 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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -231.012844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.012844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.012844 (E_RNA) where: Base-Base interactions energy: -143.814 where: short stacking energy: -60.080 Base-Backbone interact. energy: -0.405 local terms energy: -86.793760 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 1.050000 Total energy: -198.917379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.917379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.917379 (E_RNA) where: Base-Base interactions energy: -125.475 where: short stacking energy: -55.584 Base-Backbone interact. energy: -0.098 local terms energy: -73.344015 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -123.854938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.854938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.854938 (E_RNA) where: Base-Base interactions energy: -59.922 where: short stacking energy: -36.670 Base-Backbone interact. energy: -1.170 local terms energy: -62.763031 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (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: 421 Temperature: 1.150000 Total energy: -103.147193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.147193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.147193 (E_RNA) where: Base-Base interactions energy: -40.636 where: short stacking energy: -34.801 Base-Backbone interact. energy: -0.136 local terms energy: -62.375125 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -2.894 tors. eta vs tors. theta energy: -8.218 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -89.256128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.256128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.256128 (E_RNA) where: Base-Base interactions energy: -36.097 where: short stacking energy: -33.980 Base-Backbone interact. energy: -0.210 local terms energy: -52.949563 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -101.712480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.712480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.712480 (E_RNA) where: Base-Base interactions energy: -39.136 where: short stacking energy: -39.136 Base-Backbone interact. energy: -0.008 local terms energy: -62.569267 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -83.749964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.749964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.749964 (E_RNA) where: Base-Base interactions energy: -28.689 where: short stacking energy: -18.927 Base-Backbone interact. energy: -0.358 local terms energy: -54.702615 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -81.500265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.500265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.500265 (E_RNA) where: Base-Base interactions energy: -30.179 where: short stacking energy: -25.844 Base-Backbone interact. energy: 5.114 local terms energy: -56.435500 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: 2.677 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: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -229.665579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.665579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.665579 (E_RNA) where: Base-Base interactions energy: -151.415 where: short stacking energy: -71.156 Base-Backbone interact. energy: -0.052 local terms energy: -78.198655 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -238.815408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.815408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.815408 (E_RNA) where: Base-Base interactions energy: -157.816 where: short stacking energy: -67.339 Base-Backbone interact. energy: -0.019 local terms energy: -80.980460 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -227.531269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.531269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.531269 (E_RNA) where: Base-Base interactions energy: -153.885 where: short stacking energy: -63.634 Base-Backbone interact. energy: -0.030 local terms energy: -73.615716 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -21.518 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: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -216.570441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.570441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.570441 (E_RNA) where: Base-Base interactions energy: -145.557 where: short stacking energy: -60.458 Base-Backbone interact. energy: -0.219 local terms energy: -70.793828 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -2.875 tors. eta vs tors. theta energy: -22.473 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: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -94.719731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.719731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.719731 (E_RNA) where: Base-Base interactions energy: -46.750 where: short stacking energy: -27.343 Base-Backbone interact. energy: -0.637 local terms energy: -47.333067 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -6.600 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (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: 422 Temperature: 1.150000 Total energy: -109.264320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.264320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.264320 (E_RNA) where: Base-Base interactions energy: -41.764 where: short stacking energy: -27.418 Base-Backbone interact. energy: 0.250 local terms energy: -67.749958 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -92.001242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.001242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.001242 (E_RNA) where: Base-Base interactions energy: -32.693 where: short stacking energy: -18.516 Base-Backbone interact. energy: -0.167 local terms energy: -59.141676 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: 0.185 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -91.495013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.495013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.495013 (E_RNA) where: Base-Base interactions energy: -44.452 where: short stacking energy: -29.658 Base-Backbone interact. energy: 0.831 local terms energy: -47.873710 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -6.039 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: 0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -98.368045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.368045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.368045 (E_RNA) where: Base-Base interactions energy: -37.735 where: short stacking energy: -37.735 Base-Backbone interact. energy: -0.007 local terms energy: -60.626392 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -9.582 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -93.648025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.648025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.648025 (E_RNA) where: Base-Base interactions energy: -36.528 where: short stacking energy: -26.847 Base-Backbone interact. energy: -0.003 local terms energy: -57.117028 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -237.360743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.360743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.360743 (E_RNA) where: Base-Base interactions energy: -149.413 where: short stacking energy: -64.564 Base-Backbone interact. energy: -0.013 local terms energy: -87.935570 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -226.805528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.805528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.805528 (E_RNA) where: Base-Base interactions energy: -143.397 where: short stacking energy: -73.133 Base-Backbone interact. energy: -0.022 local terms energy: -83.386950 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -21.605 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: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -224.473122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.473122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.473122 (E_RNA) where: Base-Base interactions energy: -152.232 where: short stacking energy: -68.940 Base-Backbone interact. energy: -0.268 local terms energy: -71.972502 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -20.926 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: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -216.863200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.863200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.863200 (E_RNA) where: Base-Base interactions energy: -134.470 where: short stacking energy: -66.951 Base-Backbone interact. energy: -0.004 local terms energy: -82.389275 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 1.100000 Total energy: -98.338467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.338467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.338467 (E_RNA) where: Base-Base interactions energy: -32.942 where: short stacking energy: -32.942 Base-Backbone interact. energy: -1.497 local terms energy: -63.899420 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 1.150000 Total energy: -111.728883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.728883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.728883 (E_RNA) where: Base-Base interactions energy: -62.737 where: short stacking energy: -39.573 Base-Backbone interact. energy: -0.339 local terms energy: -48.652381 where: bonds (distance) C4'-P energy: -1.990 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -96.086557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.086557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.086557 (E_RNA) where: Base-Base interactions energy: -37.075 where: short stacking energy: -31.188 Base-Backbone interact. energy: -0.098 local terms energy: -58.913901 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -91.737483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.737483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.737483 (E_RNA) where: Base-Base interactions energy: -35.618 where: short stacking energy: -23.330 Base-Backbone interact. energy: 0.309 local terms energy: -56.428896 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: 0.861 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -120.002881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.002881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.002881 (E_RNA) where: Base-Base interactions energy: -67.356 where: short stacking energy: -42.186 Base-Backbone interact. energy: -0.689 local terms energy: -51.958042 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -72.674156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.674156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.674156 (E_RNA) where: Base-Base interactions energy: -29.440 where: short stacking energy: -28.980 Base-Backbone interact. energy: -0.209 local terms energy: -43.024392 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -5.542 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -238.752937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.752937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.752937 (E_RNA) where: Base-Base interactions energy: -153.601 where: short stacking energy: -70.851 Base-Backbone interact. energy: -0.226 local terms energy: -84.926551 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -226.824353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.824353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824353 (E_RNA) where: Base-Base interactions energy: -145.106 where: short stacking energy: -74.642 Base-Backbone interact. energy: -0.171 local terms energy: -81.547535 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -229.369521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.369521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.369521 (E_RNA) where: Base-Base interactions energy: -153.529 where: short stacking energy: -68.588 Base-Backbone interact. energy: -0.001 local terms energy: -75.839542 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -200.836392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.836392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.836392 (E_RNA) where: Base-Base interactions energy: -130.529 where: short stacking energy: -60.572 Base-Backbone interact. energy: -0.736 local terms energy: -69.571786 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -111.003662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.003662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.003662 (E_RNA) where: Base-Base interactions energy: -50.594 where: short stacking energy: -40.814 Base-Backbone interact. energy: -0.463 local terms energy: -59.946135 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (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: 424 Temperature: 1.150000 Total energy: -121.475791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.475791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.475791 (E_RNA) where: Base-Base interactions energy: -56.749 where: short stacking energy: -42.098 Base-Backbone interact. energy: -0.119 local terms energy: -64.607867 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -11.105 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -118.540743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.540743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.540743 (E_RNA) where: Base-Base interactions energy: -66.196 where: short stacking energy: -35.721 Base-Backbone interact. energy: -0.390 local terms energy: -51.955205 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -92.229717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.229717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.229717 (E_RNA) where: Base-Base interactions energy: -38.901 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.284 local terms energy: -53.044441 where: bonds (distance) C4'-P energy: -8.378 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -2.724 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: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -89.747196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.747196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.747196 (E_RNA) where: Base-Base interactions energy: -36.996 where: short stacking energy: -23.563 Base-Backbone interact. energy: -1.042 local terms energy: -51.708874 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -81.045421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.045421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.045421 (E_RNA) where: Base-Base interactions energy: -28.261 where: short stacking energy: -19.596 Base-Backbone interact. energy: -0.463 local terms energy: -52.321939 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -10.641 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: 1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -236.756192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.756192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.756192 (E_RNA) where: Base-Base interactions energy: -160.807 where: short stacking energy: -76.061 Base-Backbone interact. energy: -0.053 local terms energy: -75.895996 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -3.493 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -236.652286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.652286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.652286 (E_RNA) where: Base-Base interactions energy: -152.273 where: short stacking energy: -74.492 Base-Backbone interact. energy: -0.211 local terms energy: -84.168828 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -235.266755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.266755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.266755 (E_RNA) where: Base-Base interactions energy: -146.865 where: short stacking energy: -66.742 Base-Backbone interact. energy: -0.013 local terms energy: -88.388775 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (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: 425 Temperature: 1.050000 Total energy: -207.371892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.371892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.371892 (E_RNA) where: Base-Base interactions energy: -138.224 where: short stacking energy: -61.030 Base-Backbone interact. energy: -0.189 local terms energy: -68.959449 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -122.849310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.849310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.849310 (E_RNA) where: Base-Base interactions energy: -73.044 where: short stacking energy: -46.778 Base-Backbone interact. energy: 3.262 local terms energy: -53.068201 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -1.926 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -105.870708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.870708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.870708 (E_RNA) where: Base-Base interactions energy: -50.920 where: short stacking energy: -35.438 Base-Backbone interact. energy: -0.431 local terms energy: -54.519860 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -94.875237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.875237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.875237 (E_RNA) where: Base-Base interactions energy: -33.699 where: short stacking energy: -30.467 Base-Backbone interact. energy: -0.001 local terms energy: -61.174881 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -4.920 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -91.351840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.351840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.351840 (E_RNA) where: Base-Base interactions energy: -34.631 where: short stacking energy: -34.631 Base-Backbone interact. energy: -0.031 local terms energy: -56.690042 where: bonds (distance) C4'-P energy: -10.283 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -136.591562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.591562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.591562 (E_RNA) where: Base-Base interactions energy: -81.254 where: short stacking energy: -42.924 Base-Backbone interact. energy: -0.012 local terms energy: -55.325013 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -72.291236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.291236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.291236 (E_RNA) where: Base-Base interactions energy: -26.908 where: short stacking energy: -21.523 Base-Backbone interact. energy: -0.049 local terms energy: -45.334156 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -7.488 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -243.780548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.780548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.780548 (E_RNA) where: Base-Base interactions energy: -160.857 where: short stacking energy: -75.555 Base-Backbone interact. energy: -0.038 local terms energy: -82.885143 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -234.867552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.867552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.867552 (E_RNA) where: Base-Base interactions energy: -150.143 where: short stacking energy: -67.202 Base-Backbone interact. energy: -0.136 local terms energy: -84.588091 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -233.759113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.759113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.759113 (E_RNA) where: Base-Base interactions energy: -149.319 where: short stacking energy: -69.001 Base-Backbone interact. energy: -0.047 local terms energy: -84.393632 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -210.735089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.735089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.735089 (E_RNA) where: Base-Base interactions energy: -143.972 where: short stacking energy: -61.288 Base-Backbone interact. energy: 0.009 local terms energy: -66.771847 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -16.185 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: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -104.021579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.021579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.021579 (E_RNA) where: Base-Base interactions energy: -44.553 where: short stacking energy: -27.801 Base-Backbone interact. energy: -1.258 local terms energy: -58.210718 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (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: 426 Temperature: 1.150000 Total energy: -143.830711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.830711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.830711 (E_RNA) where: Base-Base interactions energy: -86.664 where: short stacking energy: -45.805 Base-Backbone interact. energy: -0.106 local terms energy: -57.060436 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.000 (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: 426 Temperature: 1.200000 Total energy: -91.784081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.784081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.784081 (E_RNA) where: Base-Base interactions energy: -30.717 where: short stacking energy: -24.786 Base-Backbone interact. energy: -0.033 local terms energy: -61.034513 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -90.691684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.691684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.691684 (E_RNA) where: Base-Base interactions energy: -37.486 where: short stacking energy: -26.483 Base-Backbone interact. energy: 0.386 local terms energy: -53.591519 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -102.046316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.046316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.046316 (E_RNA) where: Base-Base interactions energy: -43.799 where: short stacking energy: -29.492 Base-Backbone interact. energy: 0.210 local terms energy: -58.457906 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -8.955 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -77.782285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.782285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.782285 (E_RNA) where: Base-Base interactions energy: -23.422 where: short stacking energy: -23.422 Base-Backbone interact. energy: -0.246 local terms energy: -54.115044 where: bonds (distance) C4'-P energy: -9.414 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -236.710665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.710665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.710665 (E_RNA) where: Base-Base interactions energy: -150.027 where: short stacking energy: -76.924 Base-Backbone interact. energy: -0.024 local terms energy: -86.660080 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -231.485009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.485009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.485009 (E_RNA) where: Base-Base interactions energy: -157.266 where: short stacking energy: -66.753 Base-Backbone interact. energy: -0.006 local terms energy: -74.212286 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -226.104114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.104114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.104114 (E_RNA) where: Base-Base interactions energy: -143.605 where: short stacking energy: -60.623 Base-Backbone interact. energy: -0.010 local terms energy: -82.489263 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.000 (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: 427 Temperature: 1.050000 Total energy: -207.122226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.122226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.122226 (E_RNA) where: Base-Base interactions energy: -136.891 where: short stacking energy: -49.031 Base-Backbone interact. energy: -0.336 local terms energy: -69.895438 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.000 (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: 427 Temperature: 1.100000 Total energy: -142.005995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.005995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.005995 (E_RNA) where: Base-Base interactions energy: -76.460 where: short stacking energy: -51.396 Base-Backbone interact. energy: -0.216 local terms energy: -65.330512 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -109.253655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.253655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.253655 (E_RNA) where: Base-Base interactions energy: -44.101 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.090 local terms energy: -65.063160 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -131.856278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.856278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.856278 (E_RNA) where: Base-Base interactions energy: -82.139 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.552 local terms energy: -49.164344 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -8.101 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -89.418714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.418714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.418714 (E_RNA) where: Base-Base interactions energy: -33.443 where: short stacking energy: -33.443 Base-Backbone interact. energy: 0.679 local terms energy: -56.654078 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -90.467814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.467814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.467814 (E_RNA) where: Base-Base interactions energy: -38.645 where: short stacking energy: -32.286 Base-Backbone interact. energy: -0.188 local terms energy: -51.634505 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -9.760 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -83.921842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.921842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.921842 (E_RNA) where: Base-Base interactions energy: -29.216 where: short stacking energy: -25.270 Base-Backbone interact. energy: -0.209 local terms energy: -54.497041 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -236.976147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.976147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.976147 (E_RNA) where: Base-Base interactions energy: -155.095 where: short stacking energy: -64.721 Base-Backbone interact. energy: -0.097 local terms energy: -81.783884 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -236.495514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.495514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.495514 (E_RNA) where: Base-Base interactions energy: -153.082 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.005 local terms energy: -83.408805 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -198.336538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.336538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.336538 (E_RNA) where: Base-Base interactions energy: -131.060 where: short stacking energy: -51.983 Base-Backbone interact. energy: -0.510 local terms energy: -66.766059 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -13.236 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: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -215.824120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.824120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.824120 (E_RNA) where: Base-Base interactions energy: -142.259 where: short stacking energy: -62.538 Base-Backbone interact. energy: -0.052 local terms energy: -73.513213 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -16.220 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: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -103.758972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.758972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.758972 (E_RNA) where: Base-Base interactions energy: -46.716 where: short stacking energy: -33.239 Base-Backbone interact. energy: -0.184 local terms energy: -56.858451 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -126.279941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.279941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.279941 (E_RNA) where: Base-Base interactions energy: -67.985 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.172 local terms energy: -58.122917 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.000 (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: 428 Temperature: 1.200000 Total energy: -97.009895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.009895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.009895 (E_RNA) where: Base-Base interactions energy: -38.610 where: short stacking energy: -23.198 Base-Backbone interact. energy: 1.159 local terms energy: -59.558087 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -89.371897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.371897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.371897 (E_RNA) where: Base-Base interactions energy: -33.590 where: short stacking energy: -25.195 Base-Backbone interact. energy: 0.101 local terms energy: -55.883009 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -80.214254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.214254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.214254 (E_RNA) where: Base-Base interactions energy: -24.626 where: short stacking energy: -24.626 Base-Backbone interact. energy: -0.133 local terms energy: -55.455357 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -9.642 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -80.426744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.426744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.426744 (E_RNA) where: Base-Base interactions energy: -25.119 where: short stacking energy: -18.455 Base-Backbone interact. energy: -0.176 local terms energy: -55.131755 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -239.142687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.142687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.142687 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -71.560 Base-Backbone interact. energy: -0.134 local terms energy: -90.898879 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -228.764300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.764300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.764300 (E_RNA) where: Base-Base interactions energy: -148.574 where: short stacking energy: -68.803 Base-Backbone interact. energy: -0.201 local terms energy: -79.988682 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -215.005212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.005212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.005212 (E_RNA) where: Base-Base interactions energy: -139.264 where: short stacking energy: -60.385 Base-Backbone interact. energy: -0.111 local terms energy: -75.629671 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -182.814186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.814186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.814186 (E_RNA) where: Base-Base interactions energy: -115.843 where: short stacking energy: -51.375 Base-Backbone interact. energy: -0.195 local terms energy: -66.775287 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -9.989 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -125.908061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.908061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.908061 (E_RNA) where: Base-Base interactions energy: -64.612 where: short stacking energy: -38.382 Base-Backbone interact. energy: -0.209 local terms energy: -61.087454 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -105.198056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.198056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.198056 (E_RNA) where: Base-Base interactions energy: -42.856 where: short stacking energy: -32.344 Base-Backbone interact. energy: -0.708 local terms energy: -61.633825 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.000 (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: 429 Temperature: 1.200000 Total energy: -91.922172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.922172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.922172 (E_RNA) where: Base-Base interactions energy: -34.612 where: short stacking energy: -19.013 Base-Backbone interact. energy: -0.051 local terms energy: -57.258900 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -90.456307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.456307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.456307 (E_RNA) where: Base-Base interactions energy: -37.009 where: short stacking energy: -34.957 Base-Backbone interact. energy: -0.036 local terms energy: -53.411697 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -8.062 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -88.947643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.947643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.947643 (E_RNA) where: Base-Base interactions energy: -39.661 where: short stacking energy: -37.722 Base-Backbone interact. energy: -0.049 local terms energy: -49.236874 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -91.262344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.262344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.262344 (E_RNA) where: Base-Base interactions energy: -43.674 where: short stacking energy: -24.961 Base-Backbone interact. energy: -0.287 local terms energy: -47.300812 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: 2.327 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -246.062719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.062719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.062719 (E_RNA) where: Base-Base interactions energy: -162.673 where: short stacking energy: -74.643 Base-Backbone interact. energy: 0.113 local terms energy: -83.502294 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 0.950000 Total energy: -225.136892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.136892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.136892 (E_RNA) where: Base-Base interactions energy: -149.065 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.264 local terms energy: -75.808354 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -223.317821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.317821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.317821 (E_RNA) where: Base-Base interactions energy: -132.583 where: short stacking energy: -73.689 Base-Backbone interact. energy: -0.003 local terms energy: -90.731727 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.050000 Total energy: -177.607703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.607703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.607703 (E_RNA) where: Base-Base interactions energy: -109.303 where: short stacking energy: -49.735 Base-Backbone interact. energy: -0.135 local terms energy: -68.169285 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.100000 Total energy: -107.025939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.025939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.025939 (E_RNA) where: Base-Base interactions energy: -52.970 where: short stacking energy: -29.371 Base-Backbone interact. energy: 0.014 local terms energy: -54.069033 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 1.150000 Total energy: -107.758073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.758073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.758073 (E_RNA) where: Base-Base interactions energy: -64.621 where: short stacking energy: -35.933 Base-Backbone interact. energy: -0.753 local terms energy: -42.383407 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -5.465 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -99.535421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.535421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.535421 (E_RNA) where: Base-Base interactions energy: -35.034 where: short stacking energy: -35.034 Base-Backbone interact. energy: -0.079 local terms energy: -64.422839 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -8.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -106.734049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.734049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.734049 (E_RNA) where: Base-Base interactions energy: -51.390 where: short stacking energy: -29.995 Base-Backbone interact. energy: -0.709 local terms energy: -54.635561 where: bonds (distance) C4'-P energy: -9.339 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -85.806593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.806593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.806593 (E_RNA) where: Base-Base interactions energy: -32.236 where: short stacking energy: -28.985 Base-Backbone interact. energy: 0.462 local terms energy: -54.033356 where: bonds (distance) C4'-P energy: -8.804 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -78.212495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.212495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.212495 (E_RNA) where: Base-Base interactions energy: -24.742 where: short stacking energy: -24.186 Base-Backbone interact. energy: 0.129 local terms energy: -53.599639 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -238.961803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.961803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.961803 (E_RNA) where: Base-Base interactions energy: -152.114 where: short stacking energy: -71.443 Base-Backbone interact. energy: -1.177 local terms energy: -85.670605 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -228.527872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.527872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.527872 (E_RNA) where: Base-Base interactions energy: -148.021 where: short stacking energy: -61.720 Base-Backbone interact. energy: -2.717 local terms energy: -77.789694 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -203.128570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.128570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.128570 (E_RNA) where: Base-Base interactions energy: -122.373 where: short stacking energy: -62.310 Base-Backbone interact. energy: -0.097 local terms energy: -80.658696 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 1.050000 Total energy: -189.405389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.405389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.405389 (E_RNA) where: Base-Base interactions energy: -116.973 where: short stacking energy: -58.535 Base-Backbone interact. energy: -0.106 local terms energy: -72.326599 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -17.497 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: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -121.664070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.664070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.664070 (E_RNA) where: Base-Base interactions energy: -59.472 where: short stacking energy: -54.485 Base-Backbone interact. energy: -0.271 local terms energy: -61.920501 where: bonds (distance) C4'-P energy: -8.763 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -10.566 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: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -129.720388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.720388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.720388 (E_RNA) where: Base-Base interactions energy: -68.382 where: short stacking energy: -29.364 Base-Backbone interact. energy: -0.176 local terms energy: -61.162590 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -102.366949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.366949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.366949 (E_RNA) where: Base-Base interactions energy: -46.863 where: short stacking energy: -19.634 Base-Backbone interact. energy: -0.311 local terms energy: -55.193039 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -84.661220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.661220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.661220 (E_RNA) where: Base-Base interactions energy: -33.691 where: short stacking energy: -29.930 Base-Backbone interact. energy: -0.074 local terms energy: -50.895492 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -87.126864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.126864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.126864 (E_RNA) where: Base-Base interactions energy: -33.209 where: short stacking energy: -17.490 Base-Backbone interact. energy: 0.130 local terms energy: -54.048147 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: 3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -75.596768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.596768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.596768 (E_RNA) where: Base-Base interactions energy: -33.161 where: short stacking energy: -21.806 Base-Backbone interact. energy: 2.023 local terms energy: -44.458691 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: 3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -239.663074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.663074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.663074 (E_RNA) where: Base-Base interactions energy: -150.580 where: short stacking energy: -74.141 Base-Backbone interact. energy: -1.061 local terms energy: -88.022082 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -22.942 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: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -223.544459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.544459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.544459 (E_RNA) where: Base-Base interactions energy: -147.044 where: short stacking energy: -54.189 Base-Backbone interact. energy: -2.722 local terms energy: -73.778171 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -17.761 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: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -205.042163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.042163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.042163 (E_RNA) where: Base-Base interactions energy: -131.835 where: short stacking energy: -61.105 Base-Backbone interact. energy: -0.088 local terms energy: -73.119017 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -185.690631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.690631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.690631 (E_RNA) where: Base-Base interactions energy: -109.499 where: short stacking energy: -56.943 Base-Backbone interact. energy: -0.001 local terms energy: -76.190758 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -22.926 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: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -149.698085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.698085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.698085 (E_RNA) where: Base-Base interactions energy: -81.500 where: short stacking energy: -51.356 Base-Backbone interact. energy: -0.128 local terms energy: -68.070074 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 1.150000 Total energy: -132.729119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.729119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.729119 (E_RNA) where: Base-Base interactions energy: -80.304 where: short stacking energy: -34.398 Base-Backbone interact. energy: -0.021 local terms energy: -52.404206 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -100.152511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.152511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.152511 (E_RNA) where: Base-Base interactions energy: -41.356 where: short stacking energy: -29.361 Base-Backbone interact. energy: -0.119 local terms energy: -58.677724 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -90.605222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.605222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.605222 (E_RNA) where: Base-Base interactions energy: -36.343 where: short stacking energy: -18.707 Base-Backbone interact. energy: -0.411 local terms energy: -53.851205 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -89.259430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.259430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.259430 (E_RNA) where: Base-Base interactions energy: -36.397 where: short stacking energy: -21.387 Base-Backbone interact. energy: -0.013 local terms energy: -52.849642 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -7.281 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -78.993979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.993979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.993979 (E_RNA) where: Base-Base interactions energy: -27.140 where: short stacking energy: -14.955 Base-Backbone interact. energy: -0.616 local terms energy: -51.237631 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -242.860001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.860001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.860001 (E_RNA) where: Base-Base interactions energy: -157.756 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.038 local terms energy: -85.066366 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.000 (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: 433 Temperature: 0.950000 Total energy: -221.037814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.037814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.037814 (E_RNA) where: Base-Base interactions energy: -147.790 where: short stacking energy: -61.355 Base-Backbone interact. energy: -2.874 local terms energy: -70.374099 where: bonds (distance) C4'-P energy: -7.993 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -17.560 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: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -216.021197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.021197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.021197 (E_RNA) where: Base-Base interactions energy: -133.449 where: short stacking energy: -62.165 Base-Backbone interact. energy: -0.001 local terms energy: -82.570925 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -196.469351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.469351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.469351 (E_RNA) where: Base-Base interactions energy: -123.276 where: short stacking energy: -57.678 Base-Backbone interact. energy: -1.338 local terms energy: -71.855602 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (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: 433 Temperature: 1.100000 Total energy: -112.645901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.645901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.645901 (E_RNA) where: Base-Base interactions energy: -33.571 where: short stacking energy: -32.546 Base-Backbone interact. energy: -0.098 local terms energy: -78.976401 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -10.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -145.869242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.869242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.869242 (E_RNA) where: Base-Base interactions energy: -87.154 where: short stacking energy: -27.311 Base-Backbone interact. energy: -0.371 local terms energy: -58.344031 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -99.644802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.644802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.644802 (E_RNA) where: Base-Base interactions energy: -31.083 where: short stacking energy: -29.099 Base-Backbone interact. energy: -0.895 local terms energy: -67.666805 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -111.645342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.645342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.645342 (E_RNA) where: Base-Base interactions energy: -57.277 where: short stacking energy: -32.660 Base-Backbone interact. energy: -0.284 local terms energy: -54.084522 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -3.063 tors. eta vs tors. theta energy: -1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -109.283317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.283317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.283317 (E_RNA) where: Base-Base interactions energy: -46.929 where: short stacking energy: -42.700 Base-Backbone interact. energy: -0.085 local terms energy: -62.269162 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -2.826 tors. eta vs tors. theta energy: -11.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -72.607804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.607804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.607804 (E_RNA) where: Base-Base interactions energy: -24.004 where: short stacking energy: -21.222 Base-Backbone interact. energy: 2.907 local terms energy: -51.511197 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -0.213 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: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -227.543502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.543502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.543502 (E_RNA) where: Base-Base interactions energy: -147.301 where: short stacking energy: -62.615 Base-Backbone interact. energy: -2.331 local terms energy: -77.911551 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -231.666046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.666046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.666046 (E_RNA) where: Base-Base interactions energy: -152.515 where: short stacking energy: -67.699 Base-Backbone interact. energy: -0.551 local terms energy: -78.600075 where: bonds (distance) C4'-P energy: -9.057 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -207.019355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.019355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.019355 (E_RNA) where: Base-Base interactions energy: -126.495 where: short stacking energy: -60.048 Base-Backbone interact. energy: -0.005 local terms energy: -80.520126 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.000 (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: 434 Temperature: 1.050000 Total energy: -187.352188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.352188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.352188 (E_RNA) where: Base-Base interactions energy: -117.118 where: short stacking energy: -49.684 Base-Backbone interact. energy: -0.008 local terms energy: -70.226719 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -153.532932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.532932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.532932 (E_RNA) where: Base-Base interactions energy: -93.079 where: short stacking energy: -48.239 Base-Backbone interact. energy: -0.209 local terms energy: -60.244438 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -96.601660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.601660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.601660 (E_RNA) where: Base-Base interactions energy: -43.502 where: short stacking energy: -43.502 Base-Backbone interact. energy: -0.031 local terms energy: -53.067775 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -92.977947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.977947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.977947 (E_RNA) where: Base-Base interactions energy: -37.483 where: short stacking energy: -32.857 Base-Backbone interact. energy: -0.823 local terms energy: -54.671686 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -87.296052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.296052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.296052 (E_RNA) where: Base-Base interactions energy: -29.176 where: short stacking energy: -27.169 Base-Backbone interact. energy: -0.061 local terms energy: -58.059497 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -85.273613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.273613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.273613 (E_RNA) where: Base-Base interactions energy: -33.594 where: short stacking energy: -26.955 Base-Backbone interact. energy: -0.187 local terms energy: -51.492053 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -90.863735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.863735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.863735 (E_RNA) where: Base-Base interactions energy: -36.856 where: short stacking energy: -29.537 Base-Backbone interact. energy: -0.664 local terms energy: -53.344509 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -229.230531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.230531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.230531 (E_RNA) where: Base-Base interactions energy: -156.009 where: short stacking energy: -62.118 Base-Backbone interact. energy: -0.422 local terms energy: -72.800224 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -230.853954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.853954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.853954 (E_RNA) where: Base-Base interactions energy: -148.452 where: short stacking energy: -63.627 Base-Backbone interact. energy: -0.054 local terms energy: -82.348218 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -214.716461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.716461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.716461 (E_RNA) where: Base-Base interactions energy: -135.876 where: short stacking energy: -60.524 Base-Backbone interact. energy: -0.349 local terms energy: -78.491925 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -21.191 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: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -187.242034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.242034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.242034 (E_RNA) where: Base-Base interactions energy: -122.241 where: short stacking energy: -38.913 Base-Backbone interact. energy: -0.529 local terms energy: -64.472044 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -11.926 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: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -118.577158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.577158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.577158 (E_RNA) where: Base-Base interactions energy: -51.792 where: short stacking energy: -44.262 Base-Backbone interact. energy: -0.195 local terms energy: -66.589689 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -103.217026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.217026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.217026 (E_RNA) where: Base-Base interactions energy: -46.728 where: short stacking energy: -26.319 Base-Backbone interact. energy: 0.249 local terms energy: -56.738281 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -3.942 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -88.346342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.346342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.346342 (E_RNA) where: Base-Base interactions energy: -39.715 where: short stacking energy: -28.881 Base-Backbone interact. energy: -0.069 local terms energy: -48.562180 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -9.840 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -92.480215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.480215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.480215 (E_RNA) where: Base-Base interactions energy: -34.960 where: short stacking energy: -26.043 Base-Backbone interact. energy: -0.043 local terms energy: -57.477692 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -77.864844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.864844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.864844 (E_RNA) where: Base-Base interactions energy: -32.625 where: short stacking energy: -29.220 Base-Backbone interact. energy: -0.343 local terms energy: -44.897508 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: 0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -91.522854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.522854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.522854 (E_RNA) where: Base-Base interactions energy: -36.876 where: short stacking energy: -29.322 Base-Backbone interact. energy: 1.516 local terms energy: -56.162143 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -236.091046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.091046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.091046 (E_RNA) where: Base-Base interactions energy: -154.211 where: short stacking energy: -65.518 Base-Backbone interact. energy: -1.065 local terms energy: -80.815006 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -230.877354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.877354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.877354 (E_RNA) where: Base-Base interactions energy: -148.643 where: short stacking energy: -72.287 Base-Backbone interact. energy: -0.098 local terms energy: -82.135954 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -222.455076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.455076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.455076 (E_RNA) where: Base-Base interactions energy: -143.721 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.034 local terms energy: -78.699600 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.050000 Total energy: -179.591935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.591935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.591935 (E_RNA) where: Base-Base interactions energy: -115.543 where: short stacking energy: -45.922 Base-Backbone interact. energy: -0.225 local terms energy: -63.823537 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.100000 Total energy: -113.673180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.673180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.673180 (E_RNA) where: Base-Base interactions energy: -53.635 where: short stacking energy: -41.359 Base-Backbone interact. energy: -0.079 local terms energy: -59.959062 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -11.046 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.150000 Total energy: -117.861253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.861253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.861253 (E_RNA) where: Base-Base interactions energy: -45.074 where: short stacking energy: -45.074 Base-Backbone interact. energy: -0.294 local terms energy: -72.493019 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 1.200000 Total energy: -92.645803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.645803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.645803 (E_RNA) where: Base-Base interactions energy: -30.658 where: short stacking energy: -27.189 Base-Backbone interact. energy: -0.194 local terms energy: -61.793506 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -81.127447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.127447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.127447 (E_RNA) where: Base-Base interactions energy: -25.076 where: short stacking energy: -17.299 Base-Backbone interact. energy: -0.157 local terms energy: -55.894392 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -79.596088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.596088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.596088 (E_RNA) where: Base-Base interactions energy: -24.238 where: short stacking energy: -24.238 Base-Backbone interact. energy: -1.229 local terms energy: -54.129683 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -84.296959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.296959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.296959 (E_RNA) where: Base-Base interactions energy: -28.023 where: short stacking energy: -28.023 Base-Backbone interact. energy: -0.144 local terms energy: -56.130254 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -238.524448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.524448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.524448 (E_RNA) where: Base-Base interactions energy: -163.946 where: short stacking energy: -63.610 Base-Backbone interact. energy: -1.090 local terms energy: -73.488968 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -235.045600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.045600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.045600 (E_RNA) where: Base-Base interactions energy: -148.673 where: short stacking energy: -70.682 Base-Backbone interact. energy: -0.005 local terms energy: -86.367343 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -239.759026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.759026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.759026 (E_RNA) where: Base-Base interactions energy: -156.901 where: short stacking energy: -75.211 Base-Backbone interact. energy: 0.151 local terms energy: -83.009595 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -181.304394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.304394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.304394 (E_RNA) where: Base-Base interactions energy: -103.481 where: short stacking energy: -54.477 Base-Backbone interact. energy: -1.210 local terms energy: -76.613730 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -15.549 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: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -109.454449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.454449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.454449 (E_RNA) where: Base-Base interactions energy: -45.480 where: short stacking energy: -44.005 Base-Backbone interact. energy: -0.138 local terms energy: -63.836889 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 0.000 (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: 437 Temperature: 1.150000 Total energy: -99.800069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.800069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.800069 (E_RNA) where: Base-Base interactions energy: -61.289 where: short stacking energy: -39.486 Base-Backbone interact. energy: -0.350 local terms energy: -38.160191 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -3.795 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -1.965 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: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -96.159952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.159952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.159952 (E_RNA) where: Base-Base interactions energy: -39.061 where: short stacking energy: -19.282 Base-Backbone interact. energy: -0.206 local terms energy: -56.892804 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -86.549316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.549316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.549316 (E_RNA) where: Base-Base interactions energy: -32.550 where: short stacking energy: -20.183 Base-Backbone interact. energy: -0.504 local terms energy: -53.495065 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: 4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -80.915840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.915840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.915840 (E_RNA) where: Base-Base interactions energy: -28.538 where: short stacking energy: -21.625 Base-Backbone interact. energy: 1.722 local terms energy: -54.099436 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -82.133647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.133647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.133647 (E_RNA) where: Base-Base interactions energy: -30.183 where: short stacking energy: -16.577 Base-Backbone interact. energy: -0.163 local terms energy: -51.787024 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -231.683586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.683586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.683586 (E_RNA) where: Base-Base interactions energy: -163.601 where: short stacking energy: -63.858 Base-Backbone interact. energy: -0.423 local terms energy: -67.660405 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -230.989725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.989725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.989725 (E_RNA) where: Base-Base interactions energy: -149.449 where: short stacking energy: -67.588 Base-Backbone interact. energy: -1.491 local terms energy: -80.049391 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -245.057445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.057445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.057445 (E_RNA) where: Base-Base interactions energy: -161.193 where: short stacking energy: -70.684 Base-Backbone interact. energy: 1.016 local terms energy: -84.880435 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 1.050000 Total energy: -185.707807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.707807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.707807 (E_RNA) where: Base-Base interactions energy: -106.000 where: short stacking energy: -55.851 Base-Backbone interact. energy: -0.101 local terms energy: -79.607259 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -140.488991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.488991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.488991 (E_RNA) where: Base-Base interactions energy: -74.608 where: short stacking energy: -42.217 Base-Backbone interact. energy: 0.398 local terms energy: -66.278996 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -111.894812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.894812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.894812 (E_RNA) where: Base-Base interactions energy: -47.892 where: short stacking energy: -29.704 Base-Backbone interact. energy: -0.014 local terms energy: -63.988820 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -98.218484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.218484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.218484 (E_RNA) where: Base-Base interactions energy: -34.719 where: short stacking energy: -34.005 Base-Backbone interact. energy: -0.132 local terms energy: -63.367583 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -9.549 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -92.948540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.948540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.948540 (E_RNA) where: Base-Base interactions energy: -42.315 where: short stacking energy: -23.130 Base-Backbone interact. energy: -0.089 local terms energy: -50.545133 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -85.363754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.363754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.363754 (E_RNA) where: Base-Base interactions energy: -32.592 where: short stacking energy: -32.873 Base-Backbone interact. energy: 1.368 local terms energy: -54.139749 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -86.053980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.053980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.053980 (E_RNA) where: Base-Base interactions energy: -37.735 where: short stacking energy: -12.599 Base-Backbone interact. energy: 1.748 local terms energy: -50.067517 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -226.839214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.839214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.839214 (E_RNA) where: Base-Base interactions energy: -147.777 where: short stacking energy: -66.508 Base-Backbone interact. energy: -1.631 local terms energy: -77.431699 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -235.540625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.540625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.540625 (E_RNA) where: Base-Base interactions energy: -151.073 where: short stacking energy: -72.695 Base-Backbone interact. energy: -0.001 local terms energy: -84.466046 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -216.743641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.743641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.743641 (E_RNA) where: Base-Base interactions energy: -144.164 where: short stacking energy: -63.941 Base-Backbone interact. energy: -0.723 local terms energy: -71.856067 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -172.290104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.290104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.290104 (E_RNA) where: Base-Base interactions energy: -109.971 where: short stacking energy: -46.708 Base-Backbone interact. energy: -0.335 local terms energy: -61.984010 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -13.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -139.198839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.198839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.198839 (E_RNA) where: Base-Base interactions energy: -71.060 where: short stacking energy: -57.524 Base-Backbone interact. energy: -2.174 local terms energy: -65.964646 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -102.749617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.749617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.749617 (E_RNA) where: Base-Base interactions energy: -40.990 where: short stacking energy: -40.990 Base-Backbone interact. energy: -0.051 local terms energy: -61.708946 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -10.447 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -99.392171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.392171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.392171 (E_RNA) where: Base-Base interactions energy: -42.835 where: short stacking energy: -40.920 Base-Backbone interact. energy: -0.014 local terms energy: -56.542794 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -99.149731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.149731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.149731 (E_RNA) where: Base-Base interactions energy: -41.604 where: short stacking energy: -35.982 Base-Backbone interact. energy: -0.073 local terms energy: -57.472472 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -87.341958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.341958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.341958 (E_RNA) where: Base-Base interactions energy: -36.195 where: short stacking energy: -30.687 Base-Backbone interact. energy: -0.197 local terms energy: -50.949453 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -5.238 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -79.178918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.178918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.178918 (E_RNA) where: Base-Base interactions energy: -28.509 where: short stacking energy: -23.780 Base-Backbone interact. energy: -0.437 local terms energy: -50.232465 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: 2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -239.484790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.484790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.484790 (E_RNA) where: Base-Base interactions energy: -150.416 where: short stacking energy: -76.351 Base-Backbone interact. energy: -0.144 local terms energy: -88.924628 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -25.287 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: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -232.187564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.187564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.187564 (E_RNA) where: Base-Base interactions energy: -161.279 where: short stacking energy: -69.241 Base-Backbone interact. energy: -1.060 local terms energy: -69.849073 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -19.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -218.297542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.297542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.297542 (E_RNA) where: Base-Base interactions energy: -140.781 where: short stacking energy: -62.033 Base-Backbone interact. energy: -0.282 local terms energy: -77.234683 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -161.824364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.824364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.824364 (E_RNA) where: Base-Base interactions energy: -98.458 where: short stacking energy: -58.414 Base-Backbone interact. energy: -0.050 local terms energy: -63.316737 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 0.000 (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: 440 Temperature: 1.100000 Total energy: -104.855933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.855933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.855933 (E_RNA) where: Base-Base interactions energy: -53.203 where: short stacking energy: -35.435 Base-Backbone interact. energy: -0.082 local terms energy: -51.571540 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -1.126 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 0.000 (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: 440 Temperature: 1.150000 Total energy: -155.021715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.021715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.021715 (E_RNA) where: Base-Base interactions energy: -92.142 where: short stacking energy: -43.956 Base-Backbone interact. energy: -0.066 local terms energy: -62.813392 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -86.621229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.621229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.621229 (E_RNA) where: Base-Base interactions energy: -32.275 where: short stacking energy: -21.705 Base-Backbone interact. energy: -0.031 local terms energy: -54.315230 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -93.038719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.038719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.038719 (E_RNA) where: Base-Base interactions energy: -31.671 where: short stacking energy: -20.210 Base-Backbone interact. energy: 0.298 local terms energy: -61.666173 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -110.951179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.951179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.951179 (E_RNA) where: Base-Base interactions energy: -54.459 where: short stacking energy: -34.474 Base-Backbone interact. energy: -0.381 local terms energy: -56.111266 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -100.013918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.013918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.013918 (E_RNA) where: Base-Base interactions energy: -49.338 where: short stacking energy: -34.695 Base-Backbone interact. energy: -0.242 local terms energy: -50.434384 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -8.907 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -236.551748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.551748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.551748 (E_RNA) where: Base-Base interactions energy: -158.151 where: short stacking energy: -70.131 Base-Backbone interact. energy: -0.012 local terms energy: -78.389362 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 0.950000 Total energy: -219.500924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.500924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.500924 (E_RNA) where: Base-Base interactions energy: -138.243 where: short stacking energy: -65.525 Base-Backbone interact. energy: -2.246 local terms energy: -79.011975 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -230.340319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.340319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.340319 (E_RNA) where: Base-Base interactions energy: -147.720 where: short stacking energy: -67.131 Base-Backbone interact. energy: -0.017 local terms energy: -82.603595 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 1.050000 Total energy: -152.326553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.326553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.326553 (E_RNA) where: Base-Base interactions energy: -90.598 where: short stacking energy: -33.563 Base-Backbone interact. energy: -0.150 local terms energy: -61.578224 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -8.675 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: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -131.363951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.363951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.363951 (E_RNA) where: Base-Base interactions energy: -79.463 where: short stacking energy: -43.204 Base-Backbone interact. energy: -0.052 local terms energy: -51.849583 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -11.171 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -6.100 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: 441 Temperature: 1.150000 Total energy: -132.383018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.383018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.383018 (E_RNA) where: Base-Base interactions energy: -78.759 where: short stacking energy: -35.759 Base-Backbone interact. energy: -0.222 local terms energy: -53.402480 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -90.262590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.262590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.262590 (E_RNA) where: Base-Base interactions energy: -38.639 where: short stacking energy: -38.639 Base-Backbone interact. energy: 2.198 local terms energy: -53.821911 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -86.036347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.036347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.036347 (E_RNA) where: Base-Base interactions energy: -31.842 where: short stacking energy: -30.763 Base-Backbone interact. energy: -0.157 local terms energy: -54.037732 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -75.488525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.488525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.488525 (E_RNA) where: Base-Base interactions energy: -27.108 where: short stacking energy: -20.037 Base-Backbone interact. energy: -0.218 local terms energy: -48.162394 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -86.970572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.970572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.970572 (E_RNA) where: Base-Base interactions energy: -38.013 where: short stacking energy: -24.090 Base-Backbone interact. energy: -0.631 local terms energy: -48.326849 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -7.869 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -225.445635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.445635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.445635 (E_RNA) where: Base-Base interactions energy: -144.788 where: short stacking energy: -66.757 Base-Backbone interact. energy: -1.193 local terms energy: -79.464744 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -228.832356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.832356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.832356 (E_RNA) where: Base-Base interactions energy: -155.771 where: short stacking energy: -60.688 Base-Backbone interact. energy: -0.344 local terms energy: -72.717383 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -228.332696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.332696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.332696 (E_RNA) where: Base-Base interactions energy: -152.113 where: short stacking energy: -69.011 Base-Backbone interact. energy: -0.026 local terms energy: -76.193594 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -23.234 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: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -181.432753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.432753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.432753 (E_RNA) where: Base-Base interactions energy: -106.367 where: short stacking energy: -46.955 Base-Backbone interact. energy: -0.057 local terms energy: -75.008987 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -16.912 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: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -116.240187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.240187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.240187 (E_RNA) where: Base-Base interactions energy: -43.336 where: short stacking energy: -43.336 Base-Backbone interact. energy: -0.035 local terms energy: -72.869158 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 1.150000 Total energy: -105.323454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.323454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.323454 (E_RNA) where: Base-Base interactions energy: -38.468 where: short stacking energy: -38.468 Base-Backbone interact. energy: -0.109 local terms energy: -66.745898 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -87.969496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.969496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.969496 (E_RNA) where: Base-Base interactions energy: -36.148 where: short stacking energy: -22.950 Base-Backbone interact. energy: 1.306 local terms energy: -53.127562 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -7.981 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -105.342186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.342186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.342186 (E_RNA) where: Base-Base interactions energy: -41.593 where: short stacking energy: -41.593 Base-Backbone interact. energy: -0.360 local terms energy: -63.388883 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -10.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -91.107267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.107267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.107267 (E_RNA) where: Base-Base interactions energy: -36.249 where: short stacking energy: -22.588 Base-Backbone interact. energy: -0.145 local terms energy: -54.713055 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -71.286907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.286907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.286907 (E_RNA) where: Base-Base interactions energy: -29.189 where: short stacking energy: -22.436 Base-Backbone interact. energy: -1.145 local terms energy: -40.952999 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -0.658 tors. eta vs tors. theta energy: 2.525 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: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -224.377902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.377902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.377902 (E_RNA) where: Base-Base interactions energy: -138.002 where: short stacking energy: -64.124 Base-Backbone interact. energy: -1.233 local terms energy: -85.142784 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -229.046133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.046133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.046133 (E_RNA) where: Base-Base interactions energy: -143.918 where: short stacking energy: -62.580 Base-Backbone interact. energy: 0.046 local terms energy: -85.174124 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -223.362140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.362140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.362140 (E_RNA) where: Base-Base interactions energy: -148.818 where: short stacking energy: -70.525 Base-Backbone interact. energy: -0.184 local terms energy: -74.360763 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -199.257285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.257285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.257285 (E_RNA) where: Base-Base interactions energy: -127.626 where: short stacking energy: -44.929 Base-Backbone interact. energy: -0.300 local terms energy: -71.331089 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.000 (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: 443 Temperature: 1.100000 Total energy: -108.962197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.962197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.962197 (E_RNA) where: Base-Base interactions energy: -42.727 where: short stacking energy: -32.579 Base-Backbone interact. energy: -0.059 local terms energy: -66.176021 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -96.686194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.686194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.686194 (E_RNA) where: Base-Base interactions energy: -27.257 where: short stacking energy: -27.023 Base-Backbone interact. energy: -0.130 local terms energy: -69.298952 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -86.334731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.334731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.334731 (E_RNA) where: Base-Base interactions energy: -28.570 where: short stacking energy: -28.570 Base-Backbone interact. energy: -0.148 local terms energy: -57.616680 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -85.345503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.345503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.345503 (E_RNA) where: Base-Base interactions energy: -33.158 where: short stacking energy: -22.708 Base-Backbone interact. energy: -0.149 local terms energy: -52.038454 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -92.265706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.265706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.265706 (E_RNA) where: Base-Base interactions energy: -36.427 where: short stacking energy: -29.419 Base-Backbone interact. energy: -0.617 local terms energy: -55.222013 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -8.099 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -84.000024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.000024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.000024 (E_RNA) where: Base-Base interactions energy: -42.873 where: short stacking energy: -23.569 Base-Backbone interact. energy: -1.108 local terms energy: -40.018420 where: bonds (distance) C4'-P energy: -7.649 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: 3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -225.550124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.550124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.550124 (E_RNA) where: Base-Base interactions energy: -142.257 where: short stacking energy: -59.979 Base-Backbone interact. energy: -0.459 local terms energy: -82.833736 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -240.944252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.944252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.944252 (E_RNA) where: Base-Base interactions energy: -166.364 where: short stacking energy: -63.109 Base-Backbone interact. energy: -0.170 local terms energy: -74.409660 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -200.354439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.354439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.354439 (E_RNA) where: Base-Base interactions energy: -135.618 where: short stacking energy: -53.907 Base-Backbone interact. energy: -0.103 local terms energy: -64.633203 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 0.000 (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: 444 Temperature: 1.050000 Total energy: -219.950473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.950473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.950473 (E_RNA) where: Base-Base interactions energy: -143.267 where: short stacking energy: -73.415 Base-Backbone interact. energy: -0.001 local terms energy: -76.681686 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -117.277560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.277560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.277560 (E_RNA) where: Base-Base interactions energy: -60.662 where: short stacking energy: -30.385 Base-Backbone interact. energy: -0.211 local terms energy: -56.405045 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -3.350 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (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: 444 Temperature: 1.150000 Total energy: -107.357064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.357064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.357064 (E_RNA) where: Base-Base interactions energy: -39.894 where: short stacking energy: -28.289 Base-Backbone interact. energy: -0.178 local terms energy: -67.284459 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -93.109763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.109763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.109763 (E_RNA) where: Base-Base interactions energy: -42.385 where: short stacking energy: -21.339 Base-Backbone interact. energy: -0.484 local terms energy: -50.240541 where: bonds (distance) C4'-P energy: -9.940 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -91.365645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.365645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.365645 (E_RNA) where: Base-Base interactions energy: -33.806 where: short stacking energy: -28.876 Base-Backbone interact. energy: -0.270 local terms energy: -57.289537 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -4.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -88.912807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.912807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.912807 (E_RNA) where: Base-Base interactions energy: -34.144 where: short stacking energy: -26.556 Base-Backbone interact. energy: -1.333 local terms energy: -53.435605 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -3.901 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -93.364461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.364461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.364461 (E_RNA) where: Base-Base interactions energy: -35.201 where: short stacking energy: -32.744 Base-Backbone interact. energy: -0.074 local terms energy: -58.088935 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -243.312690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.312690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.312690 (E_RNA) where: Base-Base interactions energy: -150.627 where: short stacking energy: -65.624 Base-Backbone interact. energy: -0.102 local terms energy: -92.583110 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 0.950000 Total energy: -228.844311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.844311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.844311 (E_RNA) where: Base-Base interactions energy: -145.664 where: short stacking energy: -58.291 Base-Backbone interact. energy: -0.480 local terms energy: -82.700522 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -165.048087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.048087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.048087 (E_RNA) where: Base-Base interactions energy: -100.322 where: short stacking energy: -47.541 Base-Backbone interact. energy: -1.001 local terms energy: -63.725247 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 1.050000 Total energy: -227.632685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.632685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.632685 (E_RNA) where: Base-Base interactions energy: -155.817 where: short stacking energy: -66.377 Base-Backbone interact. energy: -0.162 local terms energy: -71.654206 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -126.798043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.798043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.798043 (E_RNA) where: Base-Base interactions energy: -61.780 where: short stacking energy: -49.109 Base-Backbone interact. energy: -0.113 local terms energy: -64.904764 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -6.907 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: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -129.321536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.321536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.321536 (E_RNA) where: Base-Base interactions energy: -73.122 where: short stacking energy: -33.117 Base-Backbone interact. energy: -0.866 local terms energy: -55.333436 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -1.674 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: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -146.879651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.879651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.879651 (E_RNA) where: Base-Base interactions energy: -79.235 where: short stacking energy: -39.231 Base-Backbone interact. energy: -0.076 local terms energy: -67.568787 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -85.891432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.891432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.891432 (E_RNA) where: Base-Base interactions energy: -33.435 where: short stacking energy: -28.398 Base-Backbone interact. energy: -0.094 local terms energy: -52.363021 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -89.289607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.289607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.289607 (E_RNA) where: Base-Base interactions energy: -34.956 where: short stacking energy: -26.853 Base-Backbone interact. energy: -0.114 local terms energy: -54.219706 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -76.525782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.525782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.525782 (E_RNA) where: Base-Base interactions energy: -23.010 where: short stacking energy: -20.401 Base-Backbone interact. energy: -0.277 local terms energy: -53.238513 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -241.791678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.791678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.791678 (E_RNA) where: Base-Base interactions energy: -155.272 where: short stacking energy: -67.143 Base-Backbone interact. energy: -0.098 local terms energy: -86.421549 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 0.950000 Total energy: -223.194411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.194411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.194411 (E_RNA) where: Base-Base interactions energy: -143.130 where: short stacking energy: -59.760 Base-Backbone interact. energy: -1.027 local terms energy: -79.037095 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -209.738655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.738655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.738655 (E_RNA) where: Base-Base interactions energy: -138.534 where: short stacking energy: -60.686 Base-Backbone interact. energy: -0.180 local terms energy: -71.023884 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -179.803463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.803463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.803463 (E_RNA) where: Base-Base interactions energy: -102.479 where: short stacking energy: -46.631 Base-Backbone interact. energy: -1.196 local terms energy: -76.128920 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.100000 Total energy: -117.203453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.203453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.203453 (E_RNA) where: Base-Base interactions energy: -52.163 where: short stacking energy: -44.457 Base-Backbone interact. energy: -0.205 local terms energy: -64.834866 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -93.571224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.571224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.571224 (E_RNA) where: Base-Base interactions energy: -36.673 where: short stacking energy: -32.921 Base-Backbone interact. energy: -0.077 local terms energy: -56.821476 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -0.226 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -141.927478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.927478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.927478 (E_RNA) where: Base-Base interactions energy: -87.621 where: short stacking energy: -45.130 Base-Backbone interact. energy: 0.410 local terms energy: -54.715800 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -88.468325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.468325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.468325 (E_RNA) where: Base-Base interactions energy: -25.508 where: short stacking energy: -25.296 Base-Backbone interact. energy: -0.347 local terms energy: -62.612781 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -86.217489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.217489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.217489 (E_RNA) where: Base-Base interactions energy: -26.224 where: short stacking energy: -25.346 Base-Backbone interact. energy: -0.103 local terms energy: -59.890631 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -78.037939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.037939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.037939 (E_RNA) where: Base-Base interactions energy: -22.777 where: short stacking energy: -22.777 Base-Backbone interact. energy: -0.955 local terms energy: -54.305936 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -0.622 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -240.926077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.926077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.926077 (E_RNA) where: Base-Base interactions energy: -161.126 where: short stacking energy: -74.546 Base-Backbone interact. energy: -0.097 local terms energy: -79.702794 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -225.094086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.094086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.094086 (E_RNA) where: Base-Base interactions energy: -141.894 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.229 local terms energy: -82.970624 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -210.861277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.861277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.861277 (E_RNA) where: Base-Base interactions energy: -129.148 where: short stacking energy: -58.432 Base-Backbone interact. energy: -0.011 local terms energy: -81.702317 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.000 (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: 447 Temperature: 1.050000 Total energy: -181.830401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.830401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.830401 (E_RNA) where: Base-Base interactions energy: -105.999 where: short stacking energy: -48.118 Base-Backbone interact. energy: -0.098 local terms energy: -75.733461 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (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: 447 Temperature: 1.100000 Total energy: -112.466451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.466451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.466451 (E_RNA) where: Base-Base interactions energy: -50.129 where: short stacking energy: -43.127 Base-Backbone interact. energy: -0.663 local terms energy: -61.674410 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.000 (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: 447 Temperature: 1.150000 Total energy: -118.442246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.442246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.442246 (E_RNA) where: Base-Base interactions energy: -50.151 where: short stacking energy: -38.790 Base-Backbone interact. energy: -0.002 local terms energy: -68.289266 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -12.297 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: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -118.472602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.472602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.472602 (E_RNA) where: Base-Base interactions energy: -64.675 where: short stacking energy: -32.664 Base-Backbone interact. energy: 0.491 local terms energy: -54.288772 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -120.704002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.704002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.704002 (E_RNA) where: Base-Base interactions energy: -64.130 where: short stacking energy: -33.554 Base-Backbone interact. energy: 1.835 local terms energy: -58.409273 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -9.250 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -85.604103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.604103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.604103 (E_RNA) where: Base-Base interactions energy: -24.762 where: short stacking energy: -24.767 Base-Backbone interact. energy: -0.758 local terms energy: -60.083795 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -82.842606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.842606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.842606 (E_RNA) where: Base-Base interactions energy: -24.265 where: short stacking energy: -21.934 Base-Backbone interact. energy: 0.222 local terms energy: -58.799952 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -234.985692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.985692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.985692 (E_RNA) where: Base-Base interactions energy: -154.084 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.021 local terms energy: -80.880733 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -23.007 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: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -222.267277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.267277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.267277 (E_RNA) where: Base-Base interactions energy: -141.047 where: short stacking energy: -52.810 Base-Backbone interact. energy: -0.274 local terms energy: -80.946830 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -194.469253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.469253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.469253 (E_RNA) where: Base-Base interactions energy: -120.426 where: short stacking energy: -68.419 Base-Backbone interact. energy: -0.029 local terms energy: -74.014274 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -226.628683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.628683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.628683 (E_RNA) where: Base-Base interactions energy: -143.311 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.007 local terms energy: -83.310306 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -113.837855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.837855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.837855 (E_RNA) where: Base-Base interactions energy: -56.533 where: short stacking energy: -39.763 Base-Backbone interact. energy: 1.284 local terms energy: -58.588618 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -3.750 Dist. restrs. and SS energy: 0.000 (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: 448 Temperature: 1.150000 Total energy: -99.007075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.007075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.007075 (E_RNA) where: Base-Base interactions energy: -37.897 where: short stacking energy: -37.897 Base-Backbone interact. energy: 0.254 local terms energy: -61.364017 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -10.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -115.595516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.595516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.595516 (E_RNA) where: Base-Base interactions energy: -60.507 where: short stacking energy: -35.054 Base-Backbone interact. energy: -0.226 local terms energy: -54.861916 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -121.659317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.659317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.659317 (E_RNA) where: Base-Base interactions energy: -71.062 where: short stacking energy: -34.373 Base-Backbone interact. energy: -0.134 local terms energy: -50.463683 where: bonds (distance) C4'-P energy: -9.367 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -82.370324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.370324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.370324 (E_RNA) where: Base-Base interactions energy: -35.164 where: short stacking energy: -22.860 Base-Backbone interact. energy: -0.174 local terms energy: -47.032786 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: 0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -80.598039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.598039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.598039 (E_RNA) where: Base-Base interactions energy: -29.724 where: short stacking energy: -26.757 Base-Backbone interact. energy: -0.183 local terms energy: -50.690886 where: bonds (distance) C4'-P energy: -9.509 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -1.868 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -244.157047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.157047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.157047 (E_RNA) where: Base-Base interactions energy: -157.410 where: short stacking energy: -71.038 Base-Backbone interact. energy: -1.078 local terms energy: -85.668674 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 0.950000 Total energy: -217.395032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.395032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.395032 (E_RNA) where: Base-Base interactions energy: -140.975 where: short stacking energy: -58.442 Base-Backbone interact. energy: -0.174 local terms energy: -76.246282 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -181.263779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.263779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.263779 (E_RNA) where: Base-Base interactions energy: -103.699 where: short stacking energy: -57.613 Base-Backbone interact. energy: -0.305 local terms energy: -77.260013 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 1.050000 Total energy: -202.312147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.312147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.312147 (E_RNA) where: Base-Base interactions energy: -129.367 where: short stacking energy: -51.985 Base-Backbone interact. energy: -0.224 local terms energy: -72.720959 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -11.220 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: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -109.626230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.626230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.626230 (E_RNA) where: Base-Base interactions energy: -43.193 where: short stacking energy: -43.193 Base-Backbone interact. energy: -0.132 local terms energy: -66.301178 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -103.031046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.031046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.031046 (E_RNA) where: Base-Base interactions energy: -58.399 where: short stacking energy: -30.828 Base-Backbone interact. energy: 0.080 local terms energy: -44.712787 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 1.200000 Total energy: -87.201039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.201039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.201039 (E_RNA) where: Base-Base interactions energy: -36.668 where: short stacking energy: -36.509 Base-Backbone interact. energy: -0.288 local terms energy: -50.244854 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -102.478522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.478522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.478522 (E_RNA) where: Base-Base interactions energy: -56.055 where: short stacking energy: -25.215 Base-Backbone interact. energy: 1.599 local terms energy: -48.022522 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -10.546 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -85.954419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.954419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.954419 (E_RNA) where: Base-Base interactions energy: -32.018 where: short stacking energy: -31.955 Base-Backbone interact. energy: -0.075 local terms energy: -53.861565 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -82.056783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.056783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.056783 (E_RNA) where: Base-Base interactions energy: -38.730 where: short stacking energy: -19.490 Base-Backbone interact. energy: -0.185 local terms energy: -43.141058 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: 3.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -242.064181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.064181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.064181 (E_RNA) where: Base-Base interactions energy: -158.884 where: short stacking energy: -68.220 Base-Backbone interact. energy: -0.010 local terms energy: -83.170260 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -226.217551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.217551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.217551 (E_RNA) where: Base-Base interactions energy: -153.904 where: short stacking energy: -61.162 Base-Backbone interact. energy: -0.396 local terms energy: -71.918272 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -16.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -212.645999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.645999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.645999 (E_RNA) where: Base-Base interactions energy: -136.109 where: short stacking energy: -60.775 Base-Backbone interact. energy: -0.053 local terms energy: -76.483764 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -176.362647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.362647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.362647 (E_RNA) where: Base-Base interactions energy: -108.128 where: short stacking energy: -51.211 Base-Backbone interact. energy: -0.071 local terms energy: -68.162779 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -12.724 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 1.100000 Total energy: -122.962642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.962642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.962642 (E_RNA) where: Base-Base interactions energy: -66.464 where: short stacking energy: -34.195 Base-Backbone interact. energy: -0.734 local terms energy: -55.765218 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -105.041309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.041309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.041309 (E_RNA) where: Base-Base interactions energy: -40.060 where: short stacking energy: -34.042 Base-Backbone interact. energy: 1.399 local terms energy: -66.379664 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 1.200000 Total energy: -83.549790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.549790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.549790 (E_RNA) where: Base-Base interactions energy: -27.234 where: short stacking energy: -25.926 Base-Backbone interact. energy: -0.482 local terms energy: -55.833996 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: 2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -92.189177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.189177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.189177 (E_RNA) where: Base-Base interactions energy: -43.954 where: short stacking energy: -33.541 Base-Backbone interact. energy: 2.773 local terms energy: -51.008140 where: bonds (distance) C4'-P energy: -10.196 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -84.270306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.270306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.270306 (E_RNA) where: Base-Base interactions energy: -31.293 where: short stacking energy: -27.946 Base-Backbone interact. energy: -0.179 local terms energy: -52.798438 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -107.659029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.659029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.659029 (E_RNA) where: Base-Base interactions energy: -43.864 where: short stacking energy: -30.506 Base-Backbone interact. energy: 0.525 local terms energy: -64.319243 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -235.974639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.974639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.974639 (E_RNA) where: Base-Base interactions energy: -149.058 where: short stacking energy: -68.529 Base-Backbone interact. energy: -0.445 local terms energy: -86.471061 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -200.620848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.620848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.620848 (E_RNA) where: Base-Base interactions energy: -123.037 where: short stacking energy: -59.488 Base-Backbone interact. energy: -0.263 local terms energy: -77.321243 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.000 (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: 451 Temperature: 1.000000 Total energy: -233.034485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.034485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.034485 (E_RNA) where: Base-Base interactions energy: -149.036 where: short stacking energy: -67.049 Base-Backbone interact. energy: -0.470 local terms energy: -83.528416 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.000 (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: 451 Temperature: 1.050000 Total energy: -125.745674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.745674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.745674 (E_RNA) where: Base-Base interactions energy: -64.703 where: short stacking energy: -43.204 Base-Backbone interact. energy: -0.420 local terms energy: -60.622330 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.000 (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: 451 Temperature: 1.100000 Total energy: -191.332202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.332202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.332202 (E_RNA) where: Base-Base interactions energy: -126.911 where: short stacking energy: -55.138 Base-Backbone interact. energy: -0.035 local terms energy: -64.386506 where: bonds (distance) C4'-P energy: -9.668 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.000 (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: 451 Temperature: 1.150000 Total energy: -99.164936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.164936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.164936 (E_RNA) where: Base-Base interactions energy: -47.586 where: short stacking energy: -32.269 Base-Backbone interact. energy: -0.165 local terms energy: -51.413802 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -6.937 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -90.987293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.987293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.987293 (E_RNA) where: Base-Base interactions energy: -33.442 where: short stacking energy: -32.677 Base-Backbone interact. energy: -0.102 local terms energy: -57.443472 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -103.198607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.198607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.198607 (E_RNA) where: Base-Base interactions energy: -50.889 where: short stacking energy: -23.822 Base-Backbone interact. energy: -0.211 local terms energy: -52.099161 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -88.951799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.951799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.951799 (E_RNA) where: Base-Base interactions energy: -43.190 where: short stacking energy: -28.908 Base-Backbone interact. energy: -0.636 local terms energy: -45.126252 where: bonds (distance) C4'-P energy: -8.900 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -85.237717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.237717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.237717 (E_RNA) where: Base-Base interactions energy: -37.363 where: short stacking energy: -37.363 Base-Backbone interact. energy: -0.101 local terms energy: -47.773456 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -6.351 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -238.653688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.653688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.653688 (E_RNA) where: Base-Base interactions energy: -153.414 where: short stacking energy: -77.696 Base-Backbone interact. energy: -0.001 local terms energy: -85.238741 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -225.337187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.337187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.337187 (E_RNA) where: Base-Base interactions energy: -147.329 where: short stacking energy: -64.258 Base-Backbone interact. energy: -0.049 local terms energy: -77.959142 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (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: 452 Temperature: 1.000000 Total energy: -230.948132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.948132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.948132 (E_RNA) where: Base-Base interactions energy: -155.852 where: short stacking energy: -61.365 Base-Backbone interact. energy: 1.135 local terms energy: -76.231726 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -148.553587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.553587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.553587 (E_RNA) where: Base-Base interactions energy: -78.989 where: short stacking energy: -62.486 Base-Backbone interact. energy: -0.180 local terms energy: -69.384309 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (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: 452 Temperature: 1.100000 Total energy: -212.731342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.731342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.731342 (E_RNA) where: Base-Base interactions energy: -144.614 where: short stacking energy: -65.311 Base-Backbone interact. energy: -0.027 local terms energy: -68.090400 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -17.445 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -111.932550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.932550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.932550 (E_RNA) where: Base-Base interactions energy: -49.368 where: short stacking energy: -48.275 Base-Backbone interact. energy: -0.194 local terms energy: -62.371513 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -8.347 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -10.129 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: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -101.223393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.223393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.223393 (E_RNA) where: Base-Base interactions energy: -44.527 where: short stacking energy: -30.437 Base-Backbone interact. energy: -0.013 local terms energy: -56.683480 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -96.964428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.964428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.964428 (E_RNA) where: Base-Base interactions energy: -41.772 where: short stacking energy: -35.259 Base-Backbone interact. energy: -0.055 local terms energy: -55.137407 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -79.426302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.426302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.426302 (E_RNA) where: Base-Base interactions energy: -33.582 where: short stacking energy: -31.890 Base-Backbone interact. energy: -0.206 local terms energy: -45.638627 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -9.612 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -81.834919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.834919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.834919 (E_RNA) where: Base-Base interactions energy: -31.970 where: short stacking energy: -18.957 Base-Backbone interact. energy: -0.814 local terms energy: -49.050524 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -245.361637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.361637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.361637 (E_RNA) where: Base-Base interactions energy: -156.905 where: short stacking energy: -74.672 Base-Backbone interact. energy: -0.621 local terms energy: -87.835168 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -233.902513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.902513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.902513 (E_RNA) where: Base-Base interactions energy: -153.996 where: short stacking energy: -58.883 Base-Backbone interact. energy: -0.706 local terms energy: -79.200797 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -17.792 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: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -234.501921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.501921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.501921 (E_RNA) where: Base-Base interactions energy: -141.277 where: short stacking energy: -69.405 Base-Backbone interact. energy: -0.037 local terms energy: -93.187411 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 1.050000 Total energy: -195.715502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.715502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.715502 (E_RNA) where: Base-Base interactions energy: -122.387 where: short stacking energy: -61.981 Base-Backbone interact. energy: -0.010 local terms energy: -73.318047 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -99.409775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.409775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.409775 (E_RNA) where: Base-Base interactions energy: -50.168 where: short stacking energy: -40.391 Base-Backbone interact. energy: -0.115 local terms energy: -49.126408 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -9.544 flat angles P-C4'-P energy: -3.203 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 1.150000 Total energy: -109.941463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.941463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.941463 (E_RNA) where: Base-Base interactions energy: -52.979 where: short stacking energy: -39.874 Base-Backbone interact. energy: -0.060 local terms energy: -56.902163 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 1.200000 Total energy: -88.099332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.099332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.099332 (E_RNA) where: Base-Base interactions energy: -30.108 where: short stacking energy: -27.307 Base-Backbone interact. energy: -0.114 local terms energy: -57.876958 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -105.545948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.545948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.545948 (E_RNA) where: Base-Base interactions energy: -44.862 where: short stacking energy: -32.013 Base-Backbone interact. energy: -0.769 local terms energy: -59.914773 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -86.682794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.682794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.682794 (E_RNA) where: Base-Base interactions energy: -25.259 where: short stacking energy: -25.259 Base-Backbone interact. energy: -0.287 local terms energy: -61.137532 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -5.982 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -79.535057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.535057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.535057 (E_RNA) where: Base-Base interactions energy: -26.165 where: short stacking energy: -18.339 Base-Backbone interact. energy: 0.038 local terms energy: -53.407848 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -246.094904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.094904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.094904 (E_RNA) where: Base-Base interactions energy: -171.659 where: short stacking energy: -65.907 Base-Backbone interact. energy: -0.602 local terms energy: -73.833883 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -228.223871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.223871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.223871 (E_RNA) where: Base-Base interactions energy: -149.831 where: short stacking energy: -67.685 Base-Backbone interact. energy: -0.098 local terms energy: -78.294698 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -220.840852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.840852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.840852 (E_RNA) where: Base-Base interactions energy: -145.370 where: short stacking energy: -70.809 Base-Backbone interact. energy: -0.396 local terms energy: -75.073990 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.000 (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: 454 Temperature: 1.050000 Total energy: -192.799164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.799164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.799164 (E_RNA) where: Base-Base interactions energy: -121.863 where: short stacking energy: -61.588 Base-Backbone interact. energy: -0.196 local terms energy: -70.740044 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (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: 454 Temperature: 1.100000 Total energy: -121.332201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.332201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.332201 (E_RNA) where: Base-Base interactions energy: -69.807 where: short stacking energy: -33.629 Base-Backbone interact. energy: -0.358 local terms energy: -51.167542 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: 1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -131.765074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.765074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.765074 (E_RNA) where: Base-Base interactions energy: -73.336 where: short stacking energy: -36.925 Base-Backbone interact. energy: -0.183 local terms energy: -58.245482 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -95.642093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.642093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.642093 (E_RNA) where: Base-Base interactions energy: -44.250 where: short stacking energy: -42.370 Base-Backbone interact. energy: -0.188 local terms energy: -51.204308 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -82.738157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.738157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.738157 (E_RNA) where: Base-Base interactions energy: -34.687 where: short stacking energy: -29.010 Base-Backbone interact. energy: -0.452 local terms energy: -47.599200 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -10.037 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -8.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -87.110378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.110378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.110378 (E_RNA) where: Base-Base interactions energy: -32.351 where: short stacking energy: -32.351 Base-Backbone interact. energy: -0.075 local terms energy: -54.683823 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -82.455267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.455267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.455267 (E_RNA) where: Base-Base interactions energy: -35.833 where: short stacking energy: -28.289 Base-Backbone interact. energy: -0.104 local terms energy: -46.517530 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -7.818 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -243.584846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.584846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.584846 (E_RNA) where: Base-Base interactions energy: -167.457 where: short stacking energy: -70.915 Base-Backbone interact. energy: -1.067 local terms energy: -75.060656 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -21.087 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: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -238.747979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.747979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.747979 (E_RNA) where: Base-Base interactions energy: -151.704 where: short stacking energy: -68.127 Base-Backbone interact. energy: -0.432 local terms energy: -86.612105 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -221.542434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.542434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.542434 (E_RNA) where: Base-Base interactions energy: -144.280 where: short stacking energy: -58.525 Base-Backbone interact. energy: -0.002 local terms energy: -77.260812 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -19.460 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: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -208.717205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.717205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.717205 (E_RNA) where: Base-Base interactions energy: -139.537 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.035 local terms energy: -69.145743 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -114.648692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.648692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.648692 (E_RNA) where: Base-Base interactions energy: -50.669 where: short stacking energy: -50.180 Base-Backbone interact. energy: 0.380 local terms energy: -64.360303 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -94.667858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.667858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.667858 (E_RNA) where: Base-Base interactions energy: -35.216 where: short stacking energy: -31.186 Base-Backbone interact. energy: -0.057 local terms energy: -59.394255 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -89.934303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.934303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.934303 (E_RNA) where: Base-Base interactions energy: -42.772 where: short stacking energy: -21.886 Base-Backbone interact. energy: -0.088 local terms energy: -47.073761 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -93.369321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.369321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.369321 (E_RNA) where: Base-Base interactions energy: -33.300 where: short stacking energy: -33.234 Base-Backbone interact. energy: -0.181 local terms energy: -59.887853 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -89.818404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.818404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.818404 (E_RNA) where: Base-Base interactions energy: -34.109 where: short stacking energy: -29.502 Base-Backbone interact. energy: 0.078 local terms energy: -55.786930 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -77.208817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.208817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.208817 (E_RNA) where: Base-Base interactions energy: -19.835 where: short stacking energy: -12.806 Base-Backbone interact. energy: -0.631 local terms energy: -56.743065 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: 0.566 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: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -244.352608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.352608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.352608 (E_RNA) where: Base-Base interactions energy: -165.136 where: short stacking energy: -64.530 Base-Backbone interact. energy: -0.212 local terms energy: -79.004384 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -20.560 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -213.252976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.252976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.252976 (E_RNA) where: Base-Base interactions energy: -130.432 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.167 local terms energy: -82.654176 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -228.200411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.200411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.200411 (E_RNA) where: Base-Base interactions energy: -145.346 where: short stacking energy: -63.333 Base-Backbone interact. energy: -0.011 local terms energy: -82.842812 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -211.426425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.426425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.426425 (E_RNA) where: Base-Base interactions energy: -136.084 where: short stacking energy: -62.686 Base-Backbone interact. energy: -0.129 local terms energy: -75.212714 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.000 (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: 456 Temperature: 1.100000 Total energy: -115.007811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.007811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.007811 (E_RNA) where: Base-Base interactions energy: -46.953 where: short stacking energy: -40.309 Base-Backbone interact. energy: -0.082 local terms energy: -67.972365 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -118.451468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.451468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.451468 (E_RNA) where: Base-Base interactions energy: -54.284 where: short stacking energy: -30.820 Base-Backbone interact. energy: -0.232 local terms energy: -63.935404 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -6.291 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: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -99.347839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.347839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.347839 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -33.485 Base-Backbone interact. energy: 0.426 local terms energy: -55.596102 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -85.799481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.799481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.799481 (E_RNA) where: Base-Base interactions energy: -36.229 where: short stacking energy: -21.106 Base-Backbone interact. energy: -0.748 local terms energy: -48.821904 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -9.595 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -88.205184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.205184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.205184 (E_RNA) where: Base-Base interactions energy: -41.288 where: short stacking energy: -31.764 Base-Backbone interact. energy: -0.358 local terms energy: -46.559123 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -10.048 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -71.175411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.175411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.175411 (E_RNA) where: Base-Base interactions energy: -29.248 where: short stacking energy: -22.700 Base-Backbone interact. energy: -0.420 local terms energy: -41.508179 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -3.608 tors. eta vs tors. theta energy: 3.193 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -239.041664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.041664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.041664 (E_RNA) where: Base-Base interactions energy: -163.099 where: short stacking energy: -59.078 Base-Backbone interact. energy: -0.388 local terms energy: -75.553933 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -233.039485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.039485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.039485 (E_RNA) where: Base-Base interactions energy: -146.624 where: short stacking energy: -67.369 Base-Backbone interact. energy: 0.476 local terms energy: -86.891196 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -223.457522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.457522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.457522 (E_RNA) where: Base-Base interactions energy: -137.858 where: short stacking energy: -65.123 Base-Backbone interact. energy: -0.015 local terms energy: -85.584822 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -23.934 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: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -175.658408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.658408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.658408 (E_RNA) where: Base-Base interactions energy: -102.394 where: short stacking energy: -55.011 Base-Backbone interact. energy: -0.548 local terms energy: -72.716408 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -11.105 Dist. restrs. and SS energy: 0.000 (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: 457 Temperature: 1.100000 Total energy: -117.812707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.812707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.812707 (E_RNA) where: Base-Base interactions energy: -66.556 where: short stacking energy: -39.071 Base-Backbone interact. energy: -0.092 local terms energy: -51.164085 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -130.989378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.989378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.989378 (E_RNA) where: Base-Base interactions energy: -66.033 where: short stacking energy: -38.024 Base-Backbone interact. energy: -0.941 local terms energy: -64.015948 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -6.746 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: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -78.498324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.498324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.498324 (E_RNA) where: Base-Base interactions energy: -21.734 where: short stacking energy: -21.734 Base-Backbone interact. energy: 1.945 local terms energy: -58.708959 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -118.271747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.271747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.271747 (E_RNA) where: Base-Base interactions energy: -60.148 where: short stacking energy: -34.675 Base-Backbone interact. energy: 0.095 local terms energy: -58.218597 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -86.168892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.168892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.168892 (E_RNA) where: Base-Base interactions energy: -40.271 where: short stacking energy: -21.835 Base-Backbone interact. energy: -0.591 local terms energy: -45.306234 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: 3.549 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: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -78.239159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.239159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.239159 (E_RNA) where: Base-Base interactions energy: -27.000 where: short stacking energy: -26.083 Base-Backbone interact. energy: -0.396 local terms energy: -50.842720 where: bonds (distance) C4'-P energy: -8.114 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: 0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -231.068345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.068345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.068345 (E_RNA) where: Base-Base interactions energy: -150.760 where: short stacking energy: -71.098 Base-Backbone interact. energy: -0.071 local terms energy: -80.236690 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -20.939 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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -246.176902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.176902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.176902 (E_RNA) where: Base-Base interactions energy: -171.002 where: short stacking energy: -65.104 Base-Backbone interact. energy: -0.337 local terms energy: -74.838812 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -226.852394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.852394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.852394 (E_RNA) where: Base-Base interactions energy: -147.211 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.007 local terms energy: -79.634510 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -174.156164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.156164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.156164 (E_RNA) where: Base-Base interactions energy: -105.109 where: short stacking energy: -57.644 Base-Backbone interact. energy: -0.026 local terms energy: -69.021378 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (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: 458 Temperature: 1.100000 Total energy: -145.620895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.620895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.620895 (E_RNA) where: Base-Base interactions energy: -77.279 where: short stacking energy: -45.667 Base-Backbone interact. energy: 0.005 local terms energy: -68.347772 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.000 (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: 458 Temperature: 1.150000 Total energy: -99.610031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.610031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.610031 (E_RNA) where: Base-Base interactions energy: -42.503 where: short stacking energy: -37.241 Base-Backbone interact. energy: 0.048 local terms energy: -57.154823 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -107.358184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.358184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.358184 (E_RNA) where: Base-Base interactions energy: -48.567 where: short stacking energy: -40.749 Base-Backbone interact. energy: -0.212 local terms energy: -58.578505 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -97.330609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.330609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.330609 (E_RNA) where: Base-Base interactions energy: -42.553 where: short stacking energy: -33.007 Base-Backbone interact. energy: -0.039 local terms energy: -54.738433 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -86.021607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.021607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.021607 (E_RNA) where: Base-Base interactions energy: -38.208 where: short stacking energy: -18.917 Base-Backbone interact. energy: -0.381 local terms energy: -47.432316 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: 2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -76.297479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.297479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.297479 (E_RNA) where: Base-Base interactions energy: -20.385 where: short stacking energy: -14.814 Base-Backbone interact. energy: -0.425 local terms energy: -55.487766 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -234.213446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.213446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.213446 (E_RNA) where: Base-Base interactions energy: -147.855 where: short stacking energy: -68.651 Base-Backbone interact. energy: -0.012 local terms energy: -86.345773 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -235.549737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.549737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.549737 (E_RNA) where: Base-Base interactions energy: -142.923 where: short stacking energy: -67.882 Base-Backbone interact. energy: -0.280 local terms energy: -92.346964 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -212.387069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.387069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.387069 (E_RNA) where: Base-Base interactions energy: -141.998 where: short stacking energy: -54.168 Base-Backbone interact. energy: -0.140 local terms energy: -70.249913 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -168.644028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.644028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.644028 (E_RNA) where: Base-Base interactions energy: -100.784 where: short stacking energy: -47.718 Base-Backbone interact. energy: 0.190 local terms energy: -68.050341 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 0.000 (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: 459 Temperature: 1.100000 Total energy: -117.920875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.920875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.920875 (E_RNA) where: Base-Base interactions energy: -56.939 where: short stacking energy: -28.118 Base-Backbone interact. energy: -0.027 local terms energy: -60.955541 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -116.243228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.243228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.243228 (E_RNA) where: Base-Base interactions energy: -70.703 where: short stacking energy: -33.714 Base-Backbone interact. energy: -0.282 local terms energy: -45.258882 where: bonds (distance) C4'-P energy: -9.401 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -95.872417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.872417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.872417 (E_RNA) where: Base-Base interactions energy: -42.851 where: short stacking energy: -33.269 Base-Backbone interact. energy: -0.588 local terms energy: -52.433738 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -82.545630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.545630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.545630 (E_RNA) where: Base-Base interactions energy: -27.680 where: short stacking energy: -25.924 Base-Backbone interact. energy: -0.125 local terms energy: -54.740114 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -83.373504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.373504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.373504 (E_RNA) where: Base-Base interactions energy: -32.606 where: short stacking energy: -32.606 Base-Backbone interact. energy: -0.140 local terms energy: -50.627664 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -74.898422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.898422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.898422 (E_RNA) where: Base-Base interactions energy: -25.239 where: short stacking energy: -25.239 Base-Backbone interact. energy: 1.396 local terms energy: -51.055767 where: bonds (distance) C4'-P energy: -6.217 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -239.456865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.456865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.456865 (E_RNA) where: Base-Base interactions energy: -154.487 where: short stacking energy: -64.998 Base-Backbone interact. energy: -0.939 local terms energy: -84.031350 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -230.641773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.641773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.641773 (E_RNA) where: Base-Base interactions energy: -146.923 where: short stacking energy: -68.831 Base-Backbone interact. energy: 0.036 local terms energy: -83.755536 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -194.512268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.512268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.512268 (E_RNA) where: Base-Base interactions energy: -118.045 where: short stacking energy: -53.740 Base-Backbone interact. energy: -1.499 local terms energy: -74.968439 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -15.882 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -184.597499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.597499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.597499 (E_RNA) where: Base-Base interactions energy: -112.836 where: short stacking energy: -57.245 Base-Backbone interact. energy: -0.118 local terms energy: -71.643174 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.000 (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: 460 Temperature: 1.100000 Total energy: -137.874152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.874152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.874152 (E_RNA) where: Base-Base interactions energy: -73.078 where: short stacking energy: -38.614 Base-Backbone interact. energy: 0.536 local terms energy: -65.331858 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.000 (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: 460 Temperature: 1.150000 Total energy: -124.222051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.222051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.222051 (E_RNA) where: Base-Base interactions energy: -56.700 where: short stacking energy: -34.338 Base-Backbone interact. energy: 0.060 local terms energy: -67.581838 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -92.368902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.368902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.368902 (E_RNA) where: Base-Base interactions energy: -40.059 where: short stacking energy: -20.487 Base-Backbone interact. energy: -0.444 local terms energy: -51.866129 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -88.128282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.128282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.128282 (E_RNA) where: Base-Base interactions energy: -31.232 where: short stacking energy: -24.992 Base-Backbone interact. energy: -0.525 local terms energy: -56.371873 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -85.017406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.017406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.017406 (E_RNA) where: Base-Base interactions energy: -29.420 where: short stacking energy: -24.608 Base-Backbone interact. energy: -0.005 local terms energy: -55.592946 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -5.166 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: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -77.061084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.061084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.061084 (E_RNA) where: Base-Base interactions energy: -24.543 where: short stacking energy: -17.954 Base-Backbone interact. energy: -0.190 local terms energy: -52.328159 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -0.518 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -236.574652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.574652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.574652 (E_RNA) where: Base-Base interactions energy: -150.370 where: short stacking energy: -64.454 Base-Backbone interact. energy: -0.289 local terms energy: -85.915854 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -233.649578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.649578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.649578 (E_RNA) where: Base-Base interactions energy: -153.267 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.002 local terms energy: -80.380231 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -217.521441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.521441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.521441 (E_RNA) where: Base-Base interactions energy: -145.250 where: short stacking energy: -78.280 Base-Backbone interact. energy: -0.452 local terms energy: -71.819732 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -202.652325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.652325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.652325 (E_RNA) where: Base-Base interactions energy: -130.861 where: short stacking energy: -58.015 Base-Backbone interact. energy: -0.151 local terms energy: -71.640476 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.100000 Total energy: -111.071352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.071352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.071352 (E_RNA) where: Base-Base interactions energy: -49.805 where: short stacking energy: -38.148 Base-Backbone interact. energy: -0.293 local terms energy: -60.973034 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 1.150000 Total energy: -106.917756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.917756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.917756 (E_RNA) where: Base-Base interactions energy: -40.982 where: short stacking energy: -40.205 Base-Backbone interact. energy: -0.063 local terms energy: -65.872544 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -90.599498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.599498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.599498 (E_RNA) where: Base-Base interactions energy: -29.849 where: short stacking energy: -29.849 Base-Backbone interact. energy: 0.355 local terms energy: -61.105571 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -89.732974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.732974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.732974 (E_RNA) where: Base-Base interactions energy: -46.223 where: short stacking energy: -25.732 Base-Backbone interact. energy: -0.098 local terms energy: -43.412146 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -88.522550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.522550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.522550 (E_RNA) where: Base-Base interactions energy: -36.084 where: short stacking energy: -36.201 Base-Backbone interact. energy: -0.084 local terms energy: -52.354744 where: bonds (distance) C4'-P energy: -9.874 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -79.074219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.074219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.074219 (E_RNA) where: Base-Base interactions energy: -26.772 where: short stacking energy: -22.807 Base-Backbone interact. energy: 1.295 local terms energy: -53.597018 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -237.912397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.912397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.912397 (E_RNA) where: Base-Base interactions energy: -159.809 where: short stacking energy: -72.893 Base-Backbone interact. energy: -0.012 local terms energy: -78.091918 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -229.202539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.202539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.202539 (E_RNA) where: Base-Base interactions energy: -151.936 where: short stacking energy: -67.329 Base-Backbone interact. energy: -0.020 local terms energy: -77.247283 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.000000 Total energy: -224.587310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.587310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.587310 (E_RNA) where: Base-Base interactions energy: -150.948 where: short stacking energy: -74.430 Base-Backbone interact. energy: -0.026 local terms energy: -73.613827 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -214.454029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.454029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.454029 (E_RNA) where: Base-Base interactions energy: -136.112 where: short stacking energy: -61.617 Base-Backbone interact. energy: -0.046 local terms energy: -78.296125 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -124.278834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.278834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.278834 (E_RNA) where: Base-Base interactions energy: -58.322 where: short stacking energy: -35.154 Base-Backbone interact. energy: -0.045 local terms energy: -65.911123 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -96.032917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.032917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.032917 (E_RNA) where: Base-Base interactions energy: -40.119 where: short stacking energy: -36.413 Base-Backbone interact. energy: -0.008 local terms energy: -55.906456 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 1.200000 Total energy: -94.171318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.171318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.171318 (E_RNA) where: Base-Base interactions energy: -31.011 where: short stacking energy: -31.011 Base-Backbone interact. energy: -0.576 local terms energy: -62.585283 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -86.593111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.593111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.593111 (E_RNA) where: Base-Base interactions energy: -38.119 where: short stacking energy: -35.090 Base-Backbone interact. energy: 0.474 local terms energy: -48.948397 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: 0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -89.941966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.941966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.941966 (E_RNA) where: Base-Base interactions energy: -34.414 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.049 local terms energy: -55.479516 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -82.389071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.389071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.389071 (E_RNA) where: Base-Base interactions energy: -46.480 where: short stacking energy: -29.385 Base-Backbone interact. energy: 0.086 local terms energy: -35.994880 where: bonds (distance) C4'-P energy: -3.151 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -241.019193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.019193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.019193 (E_RNA) where: Base-Base interactions energy: -152.622 where: short stacking energy: -70.995 Base-Backbone interact. energy: -0.589 local terms energy: -87.808359 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (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: 463 Temperature: 0.950000 Total energy: -227.498236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.498236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.498236 (E_RNA) where: Base-Base interactions energy: -143.513 where: short stacking energy: -67.604 Base-Backbone interact. energy: -0.786 local terms energy: -83.199762 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -224.154533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.154533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.154533 (E_RNA) where: Base-Base interactions energy: -146.943 where: short stacking energy: -61.249 Base-Backbone interact. energy: -0.014 local terms energy: -77.197083 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -199.203087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.203087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.203087 (E_RNA) where: Base-Base interactions energy: -128.921 where: short stacking energy: -61.738 Base-Backbone interact. energy: -0.013 local terms energy: -70.268313 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -142.542492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.542492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.542492 (E_RNA) where: Base-Base interactions energy: -79.266 where: short stacking energy: -47.602 Base-Backbone interact. energy: -0.642 local terms energy: -62.634271 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -104.318647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.318647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.318647 (E_RNA) where: Base-Base interactions energy: -51.449 where: short stacking energy: -23.811 Base-Backbone interact. energy: 0.463 local terms energy: -53.333339 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: 2.213 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -89.971824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.971824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.971824 (E_RNA) where: Base-Base interactions energy: -40.439 where: short stacking energy: -36.611 Base-Backbone interact. energy: -0.013 local terms energy: -49.519957 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: 0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -95.897799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.897799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.897799 (E_RNA) where: Base-Base interactions energy: -42.080 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.898 local terms energy: -52.919094 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -84.376674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.376674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.376674 (E_RNA) where: Base-Base interactions energy: -28.419 where: short stacking energy: -22.738 Base-Backbone interact. energy: -0.160 local terms energy: -55.797525 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -85.459608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.459608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.459608 (E_RNA) where: Base-Base interactions energy: -33.278 where: short stacking energy: -33.875 Base-Backbone interact. energy: -0.238 local terms energy: -51.943880 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -9.418 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -236.201569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.201569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.201569 (E_RNA) where: Base-Base interactions energy: -156.578 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.008 local terms energy: -79.615915 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.000 (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: 464 Temperature: 0.950000 Total energy: -226.036135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.036135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.036135 (E_RNA) where: Base-Base interactions energy: -153.396 where: short stacking energy: -67.496 Base-Backbone interact. energy: -0.023 local terms energy: -72.616958 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -233.719726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.719726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.719726 (E_RNA) where: Base-Base interactions energy: -154.055 where: short stacking energy: -68.770 Base-Backbone interact. energy: -0.130 local terms energy: -79.535055 where: bonds (distance) C4'-P energy: -10.229 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -194.751376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.751376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.751376 (E_RNA) where: Base-Base interactions energy: -116.068 where: short stacking energy: -55.643 Base-Backbone interact. energy: -0.013 local terms energy: -78.671054 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -165.563637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.563637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.563637 (E_RNA) where: Base-Base interactions energy: -97.141 where: short stacking energy: -50.867 Base-Backbone interact. energy: -0.024 local terms energy: -68.398854 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -111.390848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.390848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.390848 (E_RNA) where: Base-Base interactions energy: -54.364 where: short stacking energy: -30.116 Base-Backbone interact. energy: -0.031 local terms energy: -56.995915 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -98.017134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.017134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.017134 (E_RNA) where: Base-Base interactions energy: -40.889 where: short stacking energy: -23.762 Base-Backbone interact. energy: -0.156 local terms energy: -56.971651 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -92.312756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.312756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.312756 (E_RNA) where: Base-Base interactions energy: -29.918 where: short stacking energy: -29.657 Base-Backbone interact. energy: 0.245 local terms energy: -62.640370 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -85.105848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.105848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.105848 (E_RNA) where: Base-Base interactions energy: -22.099 where: short stacking energy: -22.028 Base-Backbone interact. energy: -0.095 local terms energy: -62.911906 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -82.746698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.746698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.746698 (E_RNA) where: Base-Base interactions energy: -44.965 where: short stacking energy: -33.454 Base-Backbone interact. energy: 0.443 local terms energy: -38.224464 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -7.538 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -238.359285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.359285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.359285 (E_RNA) where: Base-Base interactions energy: -161.414 where: short stacking energy: -66.866 Base-Backbone interact. energy: 0.358 local terms energy: -77.303619 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -234.839274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.839274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.839274 (E_RNA) where: Base-Base interactions energy: -153.955 where: short stacking energy: -63.562 Base-Backbone interact. energy: -0.063 local terms energy: -80.821070 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -228.081317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.081317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.081317 (E_RNA) where: Base-Base interactions energy: -142.995 where: short stacking energy: -71.179 Base-Backbone interact. energy: -0.041 local terms energy: -85.045068 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -20.546 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: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -190.473721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.473721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.473721 (E_RNA) where: Base-Base interactions energy: -109.164 where: short stacking energy: -60.780 Base-Backbone interact. energy: -0.856 local terms energy: -80.454338 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.000 (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: 465 Temperature: 1.100000 Total energy: -173.843163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.843163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.843163 (E_RNA) where: Base-Base interactions energy: -106.174 where: short stacking energy: -46.344 Base-Backbone interact. energy: -0.797 local terms energy: -66.872649 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -15.506 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: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -129.704125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.704125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.704125 (E_RNA) where: Base-Base interactions energy: -79.875 where: short stacking energy: -28.051 Base-Backbone interact. energy: -0.596 local terms energy: -49.233622 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -8.967 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -101.993113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.993113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.993113 (E_RNA) where: Base-Base interactions energy: -47.955 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.151 local terms energy: -53.887062 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -83.650735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.650735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.650735 (E_RNA) where: Base-Base interactions energy: -34.781 where: short stacking energy: -21.589 Base-Backbone interact. energy: -0.208 local terms energy: -48.661842 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -89.116630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.116630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.116630 (E_RNA) where: Base-Base interactions energy: -34.574 where: short stacking energy: -34.574 Base-Backbone interact. energy: -0.196 local terms energy: -54.346441 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -5.249 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -10.214 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -94.064175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.064175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.064175 (E_RNA) where: Base-Base interactions energy: -40.524 where: short stacking energy: -21.051 Base-Backbone interact. energy: -0.122 local terms energy: -53.418901 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -1.518 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: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -241.634322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.634322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.634322 (E_RNA) where: Base-Base interactions energy: -158.011 where: short stacking energy: -77.175 Base-Backbone interact. energy: -0.086 local terms energy: -83.537231 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -226.040726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.040726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.040726 (E_RNA) where: Base-Base interactions energy: -146.705 where: short stacking energy: -66.941 Base-Backbone interact. energy: 0.957 local terms energy: -80.292841 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -237.298676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.298676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.298676 (E_RNA) where: Base-Base interactions energy: -160.210 where: short stacking energy: -72.129 Base-Backbone interact. energy: -0.039 local terms energy: -77.049558 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -185.500581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.500581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.500581 (E_RNA) where: Base-Base interactions energy: -114.225 where: short stacking energy: -58.519 Base-Backbone interact. energy: -0.211 local terms energy: -71.064073 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.100000 Total energy: -180.105110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.105110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.105110 (E_RNA) where: Base-Base interactions energy: -120.027 where: short stacking energy: -50.764 Base-Backbone interact. energy: -0.104 local terms energy: -59.973493 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -8.138 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -131.146860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.146860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.146860 (E_RNA) where: Base-Base interactions energy: -69.000 where: short stacking energy: -31.006 Base-Backbone interact. energy: -0.114 local terms energy: -62.032510 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -126.750147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.750147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.750147 (E_RNA) where: Base-Base interactions energy: -69.913 where: short stacking energy: -37.578 Base-Backbone interact. energy: -1.170 local terms energy: -55.667004 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -91.943590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.943590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.943590 (E_RNA) where: Base-Base interactions energy: -38.313 where: short stacking energy: -33.304 Base-Backbone interact. energy: -0.216 local terms energy: -53.415114 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -88.749944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.749944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.749944 (E_RNA) where: Base-Base interactions energy: -34.221 where: short stacking energy: -34.221 Base-Backbone interact. energy: -1.149 local terms energy: -53.380031 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -85.162705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.162705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.162705 (E_RNA) where: Base-Base interactions energy: -30.189 where: short stacking energy: -24.480 Base-Backbone interact. energy: -0.661 local terms energy: -54.312488 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -237.378371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.378371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.378371 (E_RNA) where: Base-Base interactions energy: -156.991 where: short stacking energy: -75.574 Base-Backbone interact. energy: -0.634 local terms energy: -79.753445 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -24.566 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: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -237.866580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.866580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.866580 (E_RNA) where: Base-Base interactions energy: -150.314 where: short stacking energy: -69.155 Base-Backbone interact. energy: -0.000 local terms energy: -87.552462 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -225.323667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.323667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.323667 (E_RNA) where: Base-Base interactions energy: -144.897 where: short stacking energy: -59.061 Base-Backbone interact. energy: -0.086 local terms energy: -80.340068 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 1.050000 Total energy: -199.857892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.857892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.857892 (E_RNA) where: Base-Base interactions energy: -127.776 where: short stacking energy: -44.507 Base-Backbone interact. energy: -0.254 local terms energy: -71.827965 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -14.454 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 1.100000 Total energy: -170.222469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.222469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.222469 (E_RNA) where: Base-Base interactions energy: -106.849 where: short stacking energy: -49.696 Base-Backbone interact. energy: -0.186 local terms energy: -63.188245 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -102.531771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.531771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.531771 (E_RNA) where: Base-Base interactions energy: -49.339 where: short stacking energy: -42.931 Base-Backbone interact. energy: 1.376 local terms energy: -54.569205 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -126.783993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.783993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.783993 (E_RNA) where: Base-Base interactions energy: -68.900 where: short stacking energy: -25.737 Base-Backbone interact. energy: -0.613 local terms energy: -57.270922 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -94.125624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.125624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.125624 (E_RNA) where: Base-Base interactions energy: -28.406 where: short stacking energy: -29.006 Base-Backbone interact. energy: 0.610 local terms energy: -66.328951 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -7.733 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: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -90.771824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.771824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.771824 (E_RNA) where: Base-Base interactions energy: -35.554 where: short stacking energy: -25.719 Base-Backbone interact. energy: -0.202 local terms energy: -55.015210 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -85.360717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.360717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.360717 (E_RNA) where: Base-Base interactions energy: -35.273 where: short stacking energy: -25.935 Base-Backbone interact. energy: -0.413 local terms energy: -49.674960 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -0.346 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -236.647081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.647081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.647081 (E_RNA) where: Base-Base interactions energy: -152.426 where: short stacking energy: -66.757 Base-Backbone interact. energy: -0.535 local terms energy: -83.686887 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -238.666157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.666157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.666157 (E_RNA) where: Base-Base interactions energy: -157.684 where: short stacking energy: -75.265 Base-Backbone interact. energy: -0.099 local terms energy: -80.883126 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -219.897943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.897943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.897943 (E_RNA) where: Base-Base interactions energy: -144.950 where: short stacking energy: -62.054 Base-Backbone interact. energy: -0.225 local terms energy: -74.723126 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.050000 Total energy: -204.876377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.876377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.876377 (E_RNA) where: Base-Base interactions energy: -127.121 where: short stacking energy: -51.350 Base-Backbone interact. energy: -0.618 local terms energy: -77.137255 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.100000 Total energy: -105.138015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.138015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.138015 (E_RNA) where: Base-Base interactions energy: -38.336 where: short stacking energy: -38.336 Base-Backbone interact. energy: -0.230 local terms energy: -66.572387 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 1.150000 Total energy: -217.948089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.948089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.948089 (E_RNA) where: Base-Base interactions energy: -142.896 where: short stacking energy: -60.227 Base-Backbone interact. energy: -0.117 local terms energy: -74.934460 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -91.153953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.153953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.153953 (E_RNA) where: Base-Base interactions energy: -31.560 where: short stacking energy: -31.560 Base-Backbone interact. energy: -0.150 local terms energy: -59.443406 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -95.326539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.326539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.326539 (E_RNA) where: Base-Base interactions energy: -40.085 where: short stacking energy: -28.682 Base-Backbone interact. energy: -0.022 local terms energy: -55.220263 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -87.424788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.424788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.424788 (E_RNA) where: Base-Base interactions energy: -34.217 where: short stacking energy: -25.002 Base-Backbone interact. energy: -0.004 local terms energy: -53.204097 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -82.008847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.008847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.008847 (E_RNA) where: Base-Base interactions energy: -34.301 where: short stacking energy: -21.482 Base-Backbone interact. energy: -0.013 local terms energy: -47.694641 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -7.813 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: 1.297 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: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -237.454977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.454977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.454977 (E_RNA) where: Base-Base interactions energy: -155.236 where: short stacking energy: -68.005 Base-Backbone interact. energy: -0.100 local terms energy: -82.118586 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -225.628859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.628859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.628859 (E_RNA) where: Base-Base interactions energy: -147.489 where: short stacking energy: -63.170 Base-Backbone interact. energy: -0.741 local terms energy: -77.398209 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -208.536630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.536630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.536630 (E_RNA) where: Base-Base interactions energy: -131.624 where: short stacking energy: -56.629 Base-Backbone interact. energy: -0.112 local terms energy: -76.800232 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.050000 Total energy: -197.267224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.267224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.267224 (E_RNA) where: Base-Base interactions energy: -130.187 where: short stacking energy: -54.077 Base-Backbone interact. energy: 0.194 local terms energy: -67.274135 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.100000 Total energy: -115.856498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.856498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.856498 (E_RNA) where: Base-Base interactions energy: -51.270 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.031 local terms energy: -64.555059 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 1.150000 Total energy: -216.655084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.655084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.655084 (E_RNA) where: Base-Base interactions energy: -139.495 where: short stacking energy: -59.196 Base-Backbone interact. energy: -0.376 local terms energy: -76.784015 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -107.571367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.571367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.571367 (E_RNA) where: Base-Base interactions energy: -48.402 where: short stacking energy: -35.522 Base-Backbone interact. energy: -0.014 local terms energy: -59.155565 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -102.002510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.002510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.002510 (E_RNA) where: Base-Base interactions energy: -38.369 where: short stacking energy: -38.369 Base-Backbone interact. energy: -0.167 local terms energy: -63.465960 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -90.075820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.075820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.075820 (E_RNA) where: Base-Base interactions energy: -45.951 where: short stacking energy: -29.792 Base-Backbone interact. energy: -0.467 local terms energy: -43.657519 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -9.625 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: 1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -77.700807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.700807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.700807 (E_RNA) where: Base-Base interactions energy: -24.739 where: short stacking energy: -18.737 Base-Backbone interact. energy: -0.153 local terms energy: -52.809384 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: 0.782 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: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -235.150612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.150612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.150612 (E_RNA) where: Base-Base interactions energy: -157.153 where: short stacking energy: -73.022 Base-Backbone interact. energy: 2.541 local terms energy: -80.537635 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -226.978269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.978269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.978269 (E_RNA) where: Base-Base interactions energy: -142.097 where: short stacking energy: -72.090 Base-Backbone interact. energy: -1.209 local terms energy: -83.672178 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -218.365118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.365118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.365118 (E_RNA) where: Base-Base interactions energy: -146.801 where: short stacking energy: -61.024 Base-Backbone interact. energy: -0.255 local terms energy: -71.308436 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 1.050000 Total energy: -196.994621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.994621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.994621 (E_RNA) where: Base-Base interactions energy: -128.331 where: short stacking energy: -60.280 Base-Backbone interact. energy: 0.952 local terms energy: -69.615399 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 1.100000 Total energy: -201.707970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.707970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.707970 (E_RNA) where: Base-Base interactions energy: -133.268 where: short stacking energy: -65.549 Base-Backbone interact. energy: -0.005 local terms energy: -68.434450 where: bonds (distance) C4'-P energy: -7.657 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -96.503733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.503733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.503733 (E_RNA) where: Base-Base interactions energy: -33.729 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.315 local terms energy: -62.459697 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -7.824 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: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -113.297301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.297301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.297301 (E_RNA) where: Base-Base interactions energy: -59.701 where: short stacking energy: -25.028 Base-Backbone interact. energy: -0.853 local terms energy: -52.742784 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -92.280733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.280733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.280733 (E_RNA) where: Base-Base interactions energy: -29.523 where: short stacking energy: -19.886 Base-Backbone interact. energy: 0.264 local terms energy: -63.021891 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -89.992394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.992394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.992394 (E_RNA) where: Base-Base interactions energy: -34.203 where: short stacking energy: -21.804 Base-Backbone interact. energy: -0.187 local terms energy: -55.602427 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: 2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -101.895929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.895929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.895929 (E_RNA) where: Base-Base interactions energy: -47.550 where: short stacking energy: -22.204 Base-Backbone interact. energy: -0.531 local terms energy: -53.814813 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: 1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -244.534518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.534518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.534518 (E_RNA) where: Base-Base interactions energy: -157.376 where: short stacking energy: -73.051 Base-Backbone interact. energy: -0.007 local terms energy: -87.151900 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (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: 471 Temperature: 0.950000 Total energy: -225.243988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.243988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.243988 (E_RNA) where: Base-Base interactions energy: -144.146 where: short stacking energy: -64.437 Base-Backbone interact. energy: -0.739 local terms energy: -80.358860 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -238.773257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.773257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.773257 (E_RNA) where: Base-Base interactions energy: -150.235 where: short stacking energy: -72.085 Base-Backbone interact. energy: -0.002 local terms energy: -88.536344 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -223.203675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.203675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.203675 (E_RNA) where: Base-Base interactions energy: -148.565 where: short stacking energy: -65.402 Base-Backbone interact. energy: 0.551 local terms energy: -75.190022 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -19.206 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: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -206.465694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.465694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.465694 (E_RNA) where: Base-Base interactions energy: -129.839 where: short stacking energy: -56.389 Base-Backbone interact. energy: -0.005 local terms energy: -76.621787 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -115.088815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.088815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.088815 (E_RNA) where: Base-Base interactions energy: -47.320 where: short stacking energy: -39.296 Base-Backbone interact. energy: -0.068 local terms energy: -67.700535 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -103.804542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.804542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.804542 (E_RNA) where: Base-Base interactions energy: -38.677 where: short stacking energy: -38.677 Base-Backbone interact. energy: 0.023 local terms energy: -65.150006 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -94.644620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.644620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.644620 (E_RNA) where: Base-Base interactions energy: -40.846 where: short stacking energy: -19.353 Base-Backbone interact. energy: 1.425 local terms energy: -55.223055 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: 0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -79.045593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.045593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.045593 (E_RNA) where: Base-Base interactions energy: -28.030 where: short stacking energy: -23.419 Base-Backbone interact. energy: -0.232 local terms energy: -50.783730 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -74.269899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.269899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.269899 (E_RNA) where: Base-Base interactions energy: -28.529 where: short stacking energy: -19.547 Base-Backbone interact. energy: -0.168 local terms energy: -45.572821 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: 0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -237.362912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.362912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.362912 (E_RNA) where: Base-Base interactions energy: -162.376 where: short stacking energy: -72.294 Base-Backbone interact. energy: -0.327 local terms energy: -74.660130 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (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: 472 Temperature: 0.950000 Total energy: -218.725795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.725795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.725795 (E_RNA) where: Base-Base interactions energy: -147.666 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.398 local terms energy: -70.661715 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -227.939158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.939158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.939158 (E_RNA) where: Base-Base interactions energy: -141.468 where: short stacking energy: -60.394 Base-Backbone interact. energy: -0.088 local terms energy: -86.383265 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -21.087 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -219.604930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.604930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.604930 (E_RNA) where: Base-Base interactions energy: -137.469 where: short stacking energy: -67.328 Base-Backbone interact. energy: -0.123 local terms energy: -82.012847 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -188.159172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.159172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.159172 (E_RNA) where: Base-Base interactions energy: -110.187 where: short stacking energy: -53.146 Base-Backbone interact. energy: -0.591 local terms energy: -77.381153 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -16.007 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -105.785606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.785606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.785606 (E_RNA) where: Base-Base interactions energy: -56.444 where: short stacking energy: -30.774 Base-Backbone interact. energy: -0.174 local terms energy: -49.167603 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -3.516 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: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -97.759720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.759720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.759720 (E_RNA) where: Base-Base interactions energy: -43.816 where: short stacking energy: -41.851 Base-Backbone interact. energy: -0.246 local terms energy: -53.697881 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -89.843664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.843664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.843664 (E_RNA) where: Base-Base interactions energy: -32.208 where: short stacking energy: -32.208 Base-Backbone interact. energy: 0.145 local terms energy: -57.780877 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -5.195 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: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -87.827923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.827923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.827923 (E_RNA) where: Base-Base interactions energy: -31.436 where: short stacking energy: -31.215 Base-Backbone interact. energy: -0.084 local terms energy: -56.307102 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -80.290861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.290861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.290861 (E_RNA) where: Base-Base interactions energy: -29.619 where: short stacking energy: -29.619 Base-Backbone interact. energy: -0.137 local terms energy: -50.534952 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -239.294150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.294150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.294150 (E_RNA) where: Base-Base interactions energy: -153.994 where: short stacking energy: -72.212 Base-Backbone interact. energy: -1.055 local terms energy: -84.245042 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -226.898298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.898298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.898298 (E_RNA) where: Base-Base interactions energy: -155.426 where: short stacking energy: -63.619 Base-Backbone interact. energy: -0.086 local terms energy: -71.385791 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -206.563462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.563462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.563462 (E_RNA) where: Base-Base interactions energy: -130.017 where: short stacking energy: -58.747 Base-Backbone interact. energy: -0.236 local terms energy: -76.309732 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -204.993003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.993003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.993003 (E_RNA) where: Base-Base interactions energy: -131.035 where: short stacking energy: -61.023 Base-Backbone interact. energy: -0.102 local terms energy: -73.855824 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -189.510746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.510746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.510746 (E_RNA) where: Base-Base interactions energy: -117.220 where: short stacking energy: -60.979 Base-Backbone interact. energy: -0.656 local terms energy: -71.635255 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -126.675046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.675046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.675046 (E_RNA) where: Base-Base interactions energy: -57.803 where: short stacking energy: -46.604 Base-Backbone interact. energy: -0.067 local terms energy: -68.805683 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -94.536111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.536111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.536111 (E_RNA) where: Base-Base interactions energy: -37.137 where: short stacking energy: -32.861 Base-Backbone interact. energy: -0.124 local terms energy: -57.275495 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -87.317277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.317277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.317277 (E_RNA) where: Base-Base interactions energy: -31.869 where: short stacking energy: -26.462 Base-Backbone interact. energy: 0.383 local terms energy: -55.831482 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: 2.677 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: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -80.272999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.272999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.272999 (E_RNA) where: Base-Base interactions energy: -25.386 where: short stacking energy: -18.924 Base-Backbone interact. energy: -0.326 local terms energy: -54.561007 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: 1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -83.733214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.733214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.733214 (E_RNA) where: Base-Base interactions energy: -35.464 where: short stacking energy: -25.922 Base-Backbone interact. energy: 1.426 local terms energy: -49.695337 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -231.126939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.126939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.126939 (E_RNA) where: Base-Base interactions energy: -147.635 where: short stacking energy: -61.325 Base-Backbone interact. energy: -0.597 local terms energy: -82.895010 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -225.491884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.491884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.491884 (E_RNA) where: Base-Base interactions energy: -150.826 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.046 local terms energy: -74.620562 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -217.234936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.234936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.234936 (E_RNA) where: Base-Base interactions energy: -143.640 where: short stacking energy: -65.923 Base-Backbone interact. energy: -0.072 local terms energy: -73.523494 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -17.872 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: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -199.942429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.942429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.942429 (E_RNA) where: Base-Base interactions energy: -126.457 where: short stacking energy: -54.268 Base-Backbone interact. energy: 0.457 local terms energy: -73.943165 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -14.542 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: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -196.592294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.592294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.592294 (E_RNA) where: Base-Base interactions energy: -120.581 where: short stacking energy: -56.501 Base-Backbone interact. energy: -0.041 local terms energy: -75.969864 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -106.185314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.185314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.185314 (E_RNA) where: Base-Base interactions energy: -49.385 where: short stacking energy: -34.536 Base-Backbone interact. energy: 4.793 local terms energy: -61.593572 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 1.200000 Total energy: -92.998549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.998549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.998549 (E_RNA) where: Base-Base interactions energy: -29.528 where: short stacking energy: -28.532 Base-Backbone interact. energy: 0.778 local terms energy: -64.247980 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -83.892811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.892811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.892811 (E_RNA) where: Base-Base interactions energy: -36.159 where: short stacking energy: -24.607 Base-Backbone interact. energy: -2.064 local terms energy: -45.669986 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -0.275 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -87.537850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.537850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.537850 (E_RNA) where: Base-Base interactions energy: -34.582 where: short stacking energy: -24.398 Base-Backbone interact. energy: -0.139 local terms energy: -52.816806 where: bonds (distance) C4'-P energy: -7.608 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -82.161238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.161238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.161238 (E_RNA) where: Base-Base interactions energy: -21.271 where: short stacking energy: -17.110 Base-Backbone interact. energy: -1.078 local terms energy: -59.812957 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -236.876989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.876989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.876989 (E_RNA) where: Base-Base interactions energy: -152.812 where: short stacking energy: -65.628 Base-Backbone interact. energy: -0.112 local terms energy: -83.953081 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -226.670628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.670628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.670628 (E_RNA) where: Base-Base interactions energy: -151.883 where: short stacking energy: -65.356 Base-Backbone interact. energy: -0.086 local terms energy: -74.701430 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (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: 475 Temperature: 1.000000 Total energy: -212.360674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.360674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.360674 (E_RNA) where: Base-Base interactions energy: -131.442 where: short stacking energy: -63.872 Base-Backbone interact. energy: -0.114 local terms energy: -80.804781 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.000 (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: 475 Temperature: 1.050000 Total energy: -196.638184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.638184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.638184 (E_RNA) where: Base-Base interactions energy: -131.199 where: short stacking energy: -56.455 Base-Backbone interact. energy: -0.100 local terms energy: -65.339325 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -195.531123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.531123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.531123 (E_RNA) where: Base-Base interactions energy: -126.665 where: short stacking energy: -60.958 Base-Backbone interact. energy: -0.169 local terms energy: -68.696804 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -0.648 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -110.462526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.462526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.462526 (E_RNA) where: Base-Base interactions energy: -51.053 where: short stacking energy: -31.455 Base-Backbone interact. energy: -0.248 local terms energy: -59.161860 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -93.750219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.750219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.750219 (E_RNA) where: Base-Base interactions energy: -32.717 where: short stacking energy: -20.628 Base-Backbone interact. energy: -0.078 local terms energy: -60.955519 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -110.030433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.030433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.030433 (E_RNA) where: Base-Base interactions energy: -60.064 where: short stacking energy: -33.590 Base-Backbone interact. energy: 1.314 local terms energy: -51.280419 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -89.644979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.644979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.644979 (E_RNA) where: Base-Base interactions energy: -49.924 where: short stacking energy: -17.860 Base-Backbone interact. energy: 0.615 local terms energy: -40.336120 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -9.595 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: 4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -79.204127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.204127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.204127 (E_RNA) where: Base-Base interactions energy: -21.849 where: short stacking energy: -21.823 Base-Backbone interact. energy: -0.105 local terms energy: -57.249920 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -10.103 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -227.672978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.672978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.672978 (E_RNA) where: Base-Base interactions energy: -142.875 where: short stacking energy: -62.446 Base-Backbone interact. energy: -0.009 local terms energy: -84.789743 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -224.565639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.565639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.565639 (E_RNA) where: Base-Base interactions energy: -140.954 where: short stacking energy: -63.579 Base-Backbone interact. energy: -0.015 local terms energy: -83.596248 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 1.000000 Total energy: -206.193214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.193214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.193214 (E_RNA) where: Base-Base interactions energy: -144.506 where: short stacking energy: -52.826 Base-Backbone interact. energy: -1.705 local terms energy: -59.981952 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -195.832636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.832636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.832636 (E_RNA) where: Base-Base interactions energy: -117.533 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.237 local terms energy: -78.062798 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -212.031181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.031181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.031181 (E_RNA) where: Base-Base interactions energy: -131.826 where: short stacking energy: -61.808 Base-Backbone interact. energy: -0.060 local terms energy: -80.145181 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 1.150000 Total energy: -105.555287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.555287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.555287 (E_RNA) where: Base-Base interactions energy: -50.108 where: short stacking energy: -25.000 Base-Backbone interact. energy: 0.512 local terms energy: -55.958893 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -0.549 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: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -97.756290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.756290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.756290 (E_RNA) where: Base-Base interactions energy: -39.908 where: short stacking energy: -26.674 Base-Backbone interact. energy: -0.131 local terms energy: -57.716862 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -5.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -88.127997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.127997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.127997 (E_RNA) where: Base-Base interactions energy: -32.435 where: short stacking energy: -31.424 Base-Backbone interact. energy: 0.424 local terms energy: -56.116924 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -92.966335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.966335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.966335 (E_RNA) where: Base-Base interactions energy: -40.421 where: short stacking energy: -27.118 Base-Backbone interact. energy: -1.096 local terms energy: -51.448950 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -80.693532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.693532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.693532 (E_RNA) where: Base-Base interactions energy: -36.681 where: short stacking energy: -13.721 Base-Backbone interact. energy: -0.186 local terms energy: -43.826671 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -2.192 tors. eta vs tors. theta energy: 4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -234.479080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.479080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.479080 (E_RNA) where: Base-Base interactions energy: -151.213 where: short stacking energy: -68.450 Base-Backbone interact. energy: -0.242 local terms energy: -83.024195 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -214.124948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.124948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.124948 (E_RNA) where: Base-Base interactions energy: -150.997 where: short stacking energy: -52.200 Base-Backbone interact. energy: -1.293 local terms energy: -61.834866 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -230.208793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.208793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.208793 (E_RNA) where: Base-Base interactions energy: -145.438 where: short stacking energy: -63.417 Base-Backbone interact. energy: -0.149 local terms energy: -84.622154 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -215.206282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.206282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.206282 (E_RNA) where: Base-Base interactions energy: -139.582 where: short stacking energy: -66.068 Base-Backbone interact. energy: -0.001 local terms energy: -75.623296 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -193.702847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.702847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.702847 (E_RNA) where: Base-Base interactions energy: -117.448 where: short stacking energy: -54.824 Base-Backbone interact. energy: -0.016 local terms energy: -76.238999 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 1.150000 Total energy: -126.443789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.443789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.443789 (E_RNA) where: Base-Base interactions energy: -78.725 where: short stacking energy: -36.599 Base-Backbone interact. energy: -0.538 local terms energy: -47.180955 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -101.795107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.795107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.795107 (E_RNA) where: Base-Base interactions energy: -42.596 where: short stacking energy: -33.865 Base-Backbone interact. energy: -0.180 local terms energy: -59.018497 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -105.724382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.724382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.724382 (E_RNA) where: Base-Base interactions energy: -46.515 where: short stacking energy: -32.831 Base-Backbone interact. energy: -0.238 local terms energy: -58.972123 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -104.744567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.744567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.744567 (E_RNA) where: Base-Base interactions energy: -51.084 where: short stacking energy: -28.677 Base-Backbone interact. energy: -0.315 local terms energy: -53.345373 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -74.043279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.043279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.043279 (E_RNA) where: Base-Base interactions energy: -29.696 where: short stacking energy: -21.964 Base-Backbone interact. energy: -0.140 local terms energy: -44.208067 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -233.935347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.935347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.935347 (E_RNA) where: Base-Base interactions energy: -152.023 where: short stacking energy: -66.583 Base-Backbone interact. energy: -0.655 local terms energy: -81.257243 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -212.312621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.312621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.312621 (E_RNA) where: Base-Base interactions energy: -140.587 where: short stacking energy: -49.830 Base-Backbone interact. energy: -0.216 local terms energy: -71.509667 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -219.571342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.571342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.571342 (E_RNA) where: Base-Base interactions energy: -136.853 where: short stacking energy: -55.992 Base-Backbone interact. energy: -0.316 local terms energy: -82.402394 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 1.050000 Total energy: -196.232844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.232844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.232844 (E_RNA) where: Base-Base interactions energy: -132.335 where: short stacking energy: -56.416 Base-Backbone interact. energy: -0.350 local terms energy: -63.547328 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -4.657 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -167.121392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.121392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.121392 (E_RNA) where: Base-Base interactions energy: -101.916 where: short stacking energy: -43.583 Base-Backbone interact. energy: -0.226 local terms energy: -64.979332 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -166.829434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.829434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.829434 (E_RNA) where: Base-Base interactions energy: -113.231 where: short stacking energy: -52.163 Base-Backbone interact. energy: -0.726 local terms energy: -52.872511 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -104.642035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.642035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.642035 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -21.143 Base-Backbone interact. energy: -0.065 local terms energy: -61.546977 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: 0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -89.257304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.257304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.257304 (E_RNA) where: Base-Base interactions energy: -37.393 where: short stacking energy: -37.393 Base-Backbone interact. energy: -0.073 local terms energy: -51.791668 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -9.789 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -85.267799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.267799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.267799 (E_RNA) where: Base-Base interactions energy: -39.647 where: short stacking energy: -28.497 Base-Backbone interact. energy: -0.146 local terms energy: -45.474773 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -79.505392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.505392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.505392 (E_RNA) where: Base-Base interactions energy: -24.450 where: short stacking energy: -24.450 Base-Backbone interact. energy: -0.119 local terms energy: -54.936629 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -238.847048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.847048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.847048 (E_RNA) where: Base-Base interactions energy: -153.328 where: short stacking energy: -74.257 Base-Backbone interact. energy: 1.067 local terms energy: -86.586365 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -229.413903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.413903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.413903 (E_RNA) where: Base-Base interactions energy: -151.395 where: short stacking energy: -70.719 Base-Backbone interact. energy: -0.004 local terms energy: -78.014758 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (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: 479 Temperature: 1.000000 Total energy: -218.124171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.124171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.124171 (E_RNA) where: Base-Base interactions energy: -145.305 where: short stacking energy: -60.241 Base-Backbone interact. energy: 2.009 local terms energy: -74.828109 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -204.007014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.007014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.007014 (E_RNA) where: Base-Base interactions energy: -132.525 where: short stacking energy: -51.885 Base-Backbone interact. energy: -0.131 local terms energy: -71.350430 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -14.542 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: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -193.877640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.877640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.877640 (E_RNA) where: Base-Base interactions energy: -125.459 where: short stacking energy: -64.089 Base-Backbone interact. energy: -0.214 local terms energy: -68.204886 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -180.429991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.429991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.429991 (E_RNA) where: Base-Base interactions energy: -118.251 where: short stacking energy: -53.757 Base-Backbone interact. energy: 1.253 local terms energy: -63.432101 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.000 (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: 479 Temperature: 1.200000 Total energy: -125.981317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.981317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.981317 (E_RNA) where: Base-Base interactions energy: -64.890 where: short stacking energy: -38.816 Base-Backbone interact. energy: -0.230 local terms energy: -60.861849 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -85.523398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.523398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.523398 (E_RNA) where: Base-Base interactions energy: -39.421 where: short stacking energy: -28.937 Base-Backbone interact. energy: -0.403 local terms energy: -45.699738 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -1.509 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -94.180814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.180814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.180814 (E_RNA) where: Base-Base interactions energy: -32.727 where: short stacking energy: -30.306 Base-Backbone interact. energy: -0.182 local terms energy: -61.271112 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -7.532 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -74.986529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.986529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.986529 (E_RNA) where: Base-Base interactions energy: -19.746 where: short stacking energy: -19.361 Base-Backbone interact. energy: -0.845 local terms energy: -54.395513 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: 1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -231.385275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.385275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.385275 (E_RNA) where: Base-Base interactions energy: -145.205 where: short stacking energy: -66.554 Base-Backbone interact. energy: -0.141 local terms energy: -86.039604 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -23.234 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -224.262601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.262601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.262601 (E_RNA) where: Base-Base interactions energy: -145.348 where: short stacking energy: -63.642 Base-Backbone interact. energy: -0.118 local terms energy: -78.797312 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -212.903733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.903733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.903733 (E_RNA) where: Base-Base interactions energy: -137.081 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.218 local terms energy: -75.604986 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (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: 480 Temperature: 1.050000 Total energy: -211.703458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.703458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.703458 (E_RNA) where: Base-Base interactions energy: -140.899 where: short stacking energy: -61.902 Base-Backbone interact. energy: -0.655 local terms energy: -70.149357 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -20.695 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -197.449309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.449309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.449309 (E_RNA) where: Base-Base interactions energy: -119.719 where: short stacking energy: -64.553 Base-Backbone interact. energy: -0.154 local terms energy: -77.575860 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (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: 480 Temperature: 1.150000 Total energy: -187.469966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.469966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.469966 (E_RNA) where: Base-Base interactions energy: -115.771 where: short stacking energy: -60.752 Base-Backbone interact. energy: -0.493 local terms energy: -71.206301 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -16.452 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: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -97.398746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.398746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.398746 (E_RNA) where: Base-Base interactions energy: -38.528 where: short stacking energy: -23.197 Base-Backbone interact. energy: -1.287 local terms energy: -57.583732 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -99.533305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.533305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.533305 (E_RNA) where: Base-Base interactions energy: -46.243 where: short stacking energy: -28.499 Base-Backbone interact. energy: -0.040 local terms energy: -53.250818 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: 2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -83.707591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.707591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.707591 (E_RNA) where: Base-Base interactions energy: -27.546 where: short stacking energy: -27.546 Base-Backbone interact. energy: -0.300 local terms energy: -55.861198 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: -0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -79.445366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.445366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.445366 (E_RNA) where: Base-Base interactions energy: -27.308 where: short stacking energy: -12.718 Base-Backbone interact. energy: -0.167 local terms energy: -51.969586 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -239.252081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.252081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.252081 (E_RNA) where: Base-Base interactions energy: -160.654 where: short stacking energy: -70.082 Base-Backbone interact. energy: 0.212 local terms energy: -78.809852 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -236.001013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.001013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.001013 (E_RNA) where: Base-Base interactions energy: -153.204 where: short stacking energy: -73.389 Base-Backbone interact. energy: -0.064 local terms energy: -82.733262 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (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: 481 Temperature: 1.000000 Total energy: -211.018812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.018812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.018812 (E_RNA) where: Base-Base interactions energy: -143.174 where: short stacking energy: -55.681 Base-Backbone interact. energy: -0.078 local terms energy: -67.766461 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.000 (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: 481 Temperature: 1.050000 Total energy: -196.321203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.321203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.321203 (E_RNA) where: Base-Base interactions energy: -119.077 where: short stacking energy: -60.838 Base-Backbone interact. energy: -0.064 local terms energy: -77.180427 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -198.853605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.853605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.853605 (E_RNA) where: Base-Base interactions energy: -116.825 where: short stacking energy: -57.433 Base-Backbone interact. energy: -1.569 local terms energy: -80.459112 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -173.090495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.090495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.090495 (E_RNA) where: Base-Base interactions energy: -106.857 where: short stacking energy: -44.946 Base-Backbone interact. energy: -0.835 local terms energy: -65.398973 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.000 (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: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -87.936750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.936750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.936750 (E_RNA) where: Base-Base interactions energy: -35.262 where: short stacking energy: -35.662 Base-Backbone interact. energy: 0.510 local terms energy: -53.185674 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -8.804 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -86.946731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.946731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.946731 (E_RNA) where: Base-Base interactions energy: -29.851 where: short stacking energy: -28.381 Base-Backbone interact. energy: -1.292 local terms energy: -55.803928 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -11.162 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -92.366171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.366171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.366171 (E_RNA) where: Base-Base interactions energy: -46.664 where: short stacking energy: -33.185 Base-Backbone interact. energy: 0.770 local terms energy: -46.472653 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: 1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -76.382735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.382735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.382735 (E_RNA) where: Base-Base interactions energy: -21.901 where: short stacking energy: -19.998 Base-Backbone interact. energy: -0.144 local terms energy: -54.337358 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -241.129777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.129777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.129777 (E_RNA) where: Base-Base interactions energy: -159.208 where: short stacking energy: -67.506 Base-Backbone interact. energy: -0.004 local terms energy: -81.918380 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -229.114667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.114667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.114667 (E_RNA) where: Base-Base interactions energy: -150.364 where: short stacking energy: -68.859 Base-Backbone interact. energy: -0.007 local terms energy: -78.743126 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -221.800074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.800074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.800074 (E_RNA) where: Base-Base interactions energy: -145.073 where: short stacking energy: -74.635 Base-Backbone interact. energy: -0.005 local terms energy: -76.721926 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.000 (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: 482 Temperature: 1.050000 Total energy: -217.708936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.708936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.708936 (E_RNA) where: Base-Base interactions energy: -149.160 where: short stacking energy: -59.813 Base-Backbone interact. energy: 1.386 local terms energy: -69.935281 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (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: 482 Temperature: 1.100000 Total energy: -194.524958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.524958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.524958 (E_RNA) where: Base-Base interactions energy: -117.941 where: short stacking energy: -64.328 Base-Backbone interact. energy: -0.116 local terms energy: -76.468661 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.000 (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: 482 Temperature: 1.150000 Total energy: -176.697951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.697951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.697951 (E_RNA) where: Base-Base interactions energy: -106.255 where: short stacking energy: -53.341 Base-Backbone interact. energy: -0.120 local terms energy: -70.323066 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -99.212431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.212431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.212431 (E_RNA) where: Base-Base interactions energy: -44.802 where: short stacking energy: -30.939 Base-Backbone interact. energy: 0.810 local terms energy: -55.220670 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -87.601207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.601207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.601207 (E_RNA) where: Base-Base interactions energy: -30.143 where: short stacking energy: -29.806 Base-Backbone interact. energy: 0.085 local terms energy: -57.543257 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -83.826027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.826027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.826027 (E_RNA) where: Base-Base interactions energy: -38.943 where: short stacking energy: -24.424 Base-Backbone interact. energy: -0.018 local terms energy: -44.864492 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -1.783 tors. eta vs tors. theta energy: -0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -79.097306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.097306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.097306 (E_RNA) where: Base-Base interactions energy: -26.145 where: short stacking energy: -25.622 Base-Backbone interact. energy: -0.141 local terms energy: -52.810674 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: 1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -238.117480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.117480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.117480 (E_RNA) where: Base-Base interactions energy: -158.371 where: short stacking energy: -69.596 Base-Backbone interact. energy: -0.264 local terms energy: -79.482776 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -231.188767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.188767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.188767 (E_RNA) where: Base-Base interactions energy: -148.787 where: short stacking energy: -62.675 Base-Backbone interact. energy: -0.008 local terms energy: -82.393639 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -230.673248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.673248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.673248 (E_RNA) where: Base-Base interactions energy: -144.500 where: short stacking energy: -62.187 Base-Backbone interact. energy: -0.474 local terms energy: -85.699437 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (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: 483 Temperature: 1.050000 Total energy: -209.601567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.601567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.601567 (E_RNA) where: Base-Base interactions energy: -147.459 where: short stacking energy: -53.827 Base-Backbone interact. energy: 0.780 local terms energy: -62.922826 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -193.073174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.073174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.073174 (E_RNA) where: Base-Base interactions energy: -119.325 where: short stacking energy: -50.898 Base-Backbone interact. energy: -0.090 local terms energy: -73.657383 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -13.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -174.206496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.206496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.206496 (E_RNA) where: Base-Base interactions energy: -101.034 where: short stacking energy: -51.461 Base-Backbone interact. energy: -0.139 local terms energy: -73.033346 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -96.320624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.320624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.320624 (E_RNA) where: Base-Base interactions energy: -38.061 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.211 local terms energy: -58.048171 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -93.362221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.362221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.362221 (E_RNA) where: Base-Base interactions energy: -39.638 where: short stacking energy: -29.240 Base-Backbone interact. energy: -1.021 local terms energy: -52.703057 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -97.295697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.295697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.295697 (E_RNA) where: Base-Base interactions energy: -43.638 where: short stacking energy: -37.189 Base-Backbone interact. energy: 1.062 local terms energy: -54.720664 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -72.838104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.838104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.838104 (E_RNA) where: Base-Base interactions energy: -21.541 where: short stacking energy: -19.911 Base-Backbone interact. energy: -0.182 local terms energy: -51.114441 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -9.569 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -238.773661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.773661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.773661 (E_RNA) where: Base-Base interactions energy: -147.954 where: short stacking energy: -69.456 Base-Backbone interact. energy: -0.042 local terms energy: -90.778004 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -226.261007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.261007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.261007 (E_RNA) where: Base-Base interactions energy: -143.208 where: short stacking energy: -65.269 Base-Backbone interact. energy: -0.643 local terms energy: -82.410321 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -227.629753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.629753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.629753 (E_RNA) where: Base-Base interactions energy: -152.304 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.685 local terms energy: -74.641093 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -15.965 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: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -210.760753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.760753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.760753 (E_RNA) where: Base-Base interactions energy: -138.865 where: short stacking energy: -50.578 Base-Backbone interact. energy: -0.597 local terms energy: -71.298609 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.000 (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: 484 Temperature: 1.100000 Total energy: -174.317181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.317181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.317181 (E_RNA) where: Base-Base interactions energy: -109.748 where: short stacking energy: -44.242 Base-Backbone interact. energy: -0.007 local terms energy: -64.562218 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -3.365 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -149.208378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.208378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.208378 (E_RNA) where: Base-Base interactions energy: -86.020 where: short stacking energy: -42.254 Base-Backbone interact. energy: -0.460 local terms energy: -62.728664 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -8.185 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: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -99.586504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.586504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.586504 (E_RNA) where: Base-Base interactions energy: -35.309 where: short stacking energy: -35.016 Base-Backbone interact. energy: -0.123 local terms energy: -64.153871 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -92.061892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.061892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.061892 (E_RNA) where: Base-Base interactions energy: -42.187 where: short stacking energy: -27.983 Base-Backbone interact. energy: -0.628 local terms energy: -49.247191 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -11.249 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -83.941672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.941672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.941672 (E_RNA) where: Base-Base interactions energy: -34.327 where: short stacking energy: -12.413 Base-Backbone interact. energy: -0.556 local terms energy: -49.058459 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: 1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -82.107061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.107061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.107061 (E_RNA) where: Base-Base interactions energy: -35.244 where: short stacking energy: -22.158 Base-Backbone interact. energy: -0.368 local terms energy: -46.495019 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: 4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -230.571960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.571960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.571960 (E_RNA) where: Base-Base interactions energy: -149.082 where: short stacking energy: -68.985 Base-Backbone interact. energy: -0.337 local terms energy: -81.152665 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -231.134977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.134977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.134977 (E_RNA) where: Base-Base interactions energy: -142.495 where: short stacking energy: -62.225 Base-Backbone interact. energy: -1.300 local terms energy: -87.339682 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -227.252143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.252143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.252143 (E_RNA) where: Base-Base interactions energy: -144.838 where: short stacking energy: -69.260 Base-Backbone interact. energy: -0.004 local terms energy: -82.409283 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (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: 485 Temperature: 1.050000 Total energy: -174.803803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.803803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.803803 (E_RNA) where: Base-Base interactions energy: -98.019 where: short stacking energy: -44.758 Base-Backbone interact. energy: -0.139 local terms energy: -76.646142 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.000 (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: 485 Temperature: 1.100000 Total energy: -203.131581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.131581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.131581 (E_RNA) where: Base-Base interactions energy: -131.105 where: short stacking energy: -47.732 Base-Backbone interact. energy: 0.838 local terms energy: -72.864088 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -128.648960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.648960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.648960 (E_RNA) where: Base-Base interactions energy: -65.699 where: short stacking energy: -40.990 Base-Backbone interact. energy: -0.943 local terms energy: -62.006757 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -12.522 Dist. restrs. and SS energy: 0.000 (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: 485 Temperature: 1.200000 Total energy: -114.690416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.690416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.690416 (E_RNA) where: Base-Base interactions energy: -53.323 where: short stacking energy: -22.245 Base-Backbone interact. energy: -0.331 local terms energy: -61.036352 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -90.815944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.815944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.815944 (E_RNA) where: Base-Base interactions energy: -34.721 where: short stacking energy: -20.543 Base-Backbone interact. energy: -0.662 local terms energy: -55.432904 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -2.542 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: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -78.475176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.475176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.475176 (E_RNA) where: Base-Base interactions energy: -39.385 where: short stacking energy: -23.844 Base-Backbone interact. energy: 0.017 local terms energy: -39.107496 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: 3.054 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: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -81.450703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.450703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.450703 (E_RNA) where: Base-Base interactions energy: -31.314 where: short stacking energy: -31.314 Base-Backbone interact. energy: -0.057 local terms energy: -50.079955 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -236.478926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.478926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.478926 (E_RNA) where: Base-Base interactions energy: -154.446 where: short stacking energy: -69.579 Base-Backbone interact. energy: -0.087 local terms energy: -81.946066 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -229.677337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.677337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.677337 (E_RNA) where: Base-Base interactions energy: -147.721 where: short stacking energy: -70.879 Base-Backbone interact. energy: -0.057 local terms energy: -81.899636 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -234.804930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.804930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.804930 (E_RNA) where: Base-Base interactions energy: -155.412 where: short stacking energy: -70.908 Base-Backbone interact. energy: -0.119 local terms energy: -79.273934 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (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: 486 Temperature: 1.050000 Total energy: -222.094208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.094208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.094208 (E_RNA) where: Base-Base interactions energy: -143.367 where: short stacking energy: -60.836 Base-Backbone interact. energy: -0.088 local terms energy: -78.638781 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (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: 486 Temperature: 1.100000 Total energy: -197.754917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.754917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.754917 (E_RNA) where: Base-Base interactions energy: -142.503 where: short stacking energy: -51.135 Base-Backbone interact. energy: 0.255 local terms energy: -55.507496 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -6.871 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -143.168244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.168244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.168244 (E_RNA) where: Base-Base interactions energy: -76.092 where: short stacking energy: -42.085 Base-Backbone interact. energy: 1.298 local terms energy: -68.374204 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -106.037182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.037182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.037182 (E_RNA) where: Base-Base interactions energy: -53.534 where: short stacking energy: -28.713 Base-Backbone interact. energy: -0.228 local terms energy: -52.275331 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -11.290 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -83.236119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.236119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.236119 (E_RNA) where: Base-Base interactions energy: -34.239 where: short stacking energy: -34.084 Base-Backbone interact. energy: -0.167 local terms energy: -48.830493 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -87.635448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.635448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.635448 (E_RNA) where: Base-Base interactions energy: -38.777 where: short stacking energy: -22.272 Base-Backbone interact. energy: 2.471 local terms energy: -51.330302 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -96.464141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.464141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.464141 (E_RNA) where: Base-Base interactions energy: -46.810 where: short stacking energy: -23.107 Base-Backbone interact. energy: -0.459 local terms energy: -49.195123 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: 0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -233.379689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.379689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.379689 (E_RNA) where: Base-Base interactions energy: -149.758 where: short stacking energy: -67.070 Base-Backbone interact. energy: -0.062 local terms energy: -83.559687 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -235.027223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.027223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.027223 (E_RNA) where: Base-Base interactions energy: -148.596 where: short stacking energy: -64.104 Base-Backbone interact. energy: -1.301 local terms energy: -85.129838 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -226.195158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.195158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.195158 (E_RNA) where: Base-Base interactions energy: -138.406 where: short stacking energy: -69.258 Base-Backbone interact. energy: -0.035 local terms energy: -87.754629 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -207.751474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.751474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.751474 (E_RNA) where: Base-Base interactions energy: -141.789 where: short stacking energy: -49.594 Base-Backbone interact. energy: -0.257 local terms energy: -65.705498 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.000 (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: 487 Temperature: 1.100000 Total energy: -215.714735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.714735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.714735 (E_RNA) where: Base-Base interactions energy: -139.276 where: short stacking energy: -57.849 Base-Backbone interact. energy: 0.871 local terms energy: -77.310283 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -18.129 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: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -158.751546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.751546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.751546 (E_RNA) where: Base-Base interactions energy: -89.249 where: short stacking energy: -46.913 Base-Backbone interact. energy: -0.283 local terms energy: -69.219645 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -12.936 Dist. restrs. and SS energy: 0.000 (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: 487 Temperature: 1.200000 Total energy: -109.635814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.635814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.635814 (E_RNA) where: Base-Base interactions energy: -57.641 where: short stacking energy: -41.708 Base-Backbone interact. energy: -1.065 local terms energy: -50.929219 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -135.743750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.743750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.743750 (E_RNA) where: Base-Base interactions energy: -83.313 where: short stacking energy: -41.558 Base-Backbone interact. energy: -0.108 local terms energy: -52.323105 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -7.466 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: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -87.878557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.878557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.878557 (E_RNA) where: Base-Base interactions energy: -43.559 where: short stacking energy: -23.804 Base-Backbone interact. energy: -0.285 local terms energy: -44.034323 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: 2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -108.736824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.736824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.736824 (E_RNA) where: Base-Base interactions energy: -57.256 where: short stacking energy: -26.075 Base-Backbone interact. energy: -0.241 local terms energy: -51.239850 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: 2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -239.993766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.993766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.993766 (E_RNA) where: Base-Base interactions energy: -152.310 where: short stacking energy: -67.949 Base-Backbone interact. energy: -0.293 local terms energy: -87.390573 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -229.140635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.140635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.140635 (E_RNA) where: Base-Base interactions energy: -148.316 where: short stacking energy: -63.040 Base-Backbone interact. energy: -0.775 local terms energy: -80.049091 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (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: 488 Temperature: 1.000000 Total energy: -213.474711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.474711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.474711 (E_RNA) where: Base-Base interactions energy: -143.397 where: short stacking energy: -54.473 Base-Backbone interact. energy: 0.845 local terms energy: -70.922392 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -13.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -219.088571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.088571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.088571 (E_RNA) where: Base-Base interactions energy: -135.244 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.256 local terms energy: -83.588761 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -205.341955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.341955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.341955 (E_RNA) where: Base-Base interactions energy: -131.568 where: short stacking energy: -62.784 Base-Backbone interact. energy: -0.009 local terms energy: -73.765107 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -134.985852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.985852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.985852 (E_RNA) where: Base-Base interactions energy: -81.685 where: short stacking energy: -34.822 Base-Backbone interact. energy: 0.325 local terms energy: -53.626348 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -105.444696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.444696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.444696 (E_RNA) where: Base-Base interactions energy: -63.970 where: short stacking energy: -30.475 Base-Backbone interact. energy: -0.179 local terms energy: -41.295187 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -1.256 tors. eta vs tors. theta energy: 3.191 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: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -113.599125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.599125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.599125 (E_RNA) where: Base-Base interactions energy: -44.112 where: short stacking energy: -27.864 Base-Backbone interact. energy: -0.262 local terms energy: -69.224475 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -82.662679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.662679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.662679 (E_RNA) where: Base-Base interactions energy: -35.658 where: short stacking energy: -25.560 Base-Backbone interact. energy: -0.209 local terms energy: -46.796257 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: 3.549 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: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -81.138064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.138064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.138064 (E_RNA) where: Base-Base interactions energy: -31.821 where: short stacking energy: -22.489 Base-Backbone interact. energy: -0.493 local terms energy: -48.824569 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -2.087 tors. eta vs tors. theta energy: -4.965 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -240.224834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.224834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.224834 (E_RNA) where: Base-Base interactions energy: -160.178 where: short stacking energy: -71.071 Base-Backbone interact. energy: -0.090 local terms energy: -79.956893 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -229.883877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.883877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.883877 (E_RNA) where: Base-Base interactions energy: -141.699 where: short stacking energy: -61.836 Base-Backbone interact. energy: -0.085 local terms energy: -88.100538 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -20.287 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: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -229.670476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.670476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.670476 (E_RNA) where: Base-Base interactions energy: -160.891 where: short stacking energy: -61.496 Base-Backbone interact. energy: -0.201 local terms energy: -68.578576 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -221.355313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.355313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.355313 (E_RNA) where: Base-Base interactions energy: -138.110 where: short stacking energy: -64.715 Base-Backbone interact. energy: -1.117 local terms energy: -82.128840 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.000 (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: 489 Temperature: 1.100000 Total energy: -187.826937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.826937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.826937 (E_RNA) where: Base-Base interactions energy: -115.306 where: short stacking energy: -46.662 Base-Backbone interact. energy: -0.290 local terms energy: -72.231737 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -121.174909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.174909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.174909 (E_RNA) where: Base-Base interactions energy: -67.573 where: short stacking energy: -31.141 Base-Backbone interact. energy: -0.272 local terms energy: -53.330054 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -98.704828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.704828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.704828 (E_RNA) where: Base-Base interactions energy: -40.744 where: short stacking energy: -34.912 Base-Backbone interact. energy: -0.533 local terms energy: -57.427843 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -2.729 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: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -93.470994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.470994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.470994 (E_RNA) where: Base-Base interactions energy: -27.636 where: short stacking energy: -27.104 Base-Backbone interact. energy: -0.359 local terms energy: -65.476335 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -87.595713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.595713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.595713 (E_RNA) where: Base-Base interactions energy: -40.496 where: short stacking energy: -26.399 Base-Backbone interact. energy: -0.496 local terms energy: -46.603778 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: 2.169 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: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -89.037112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.037112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.037112 (E_RNA) where: Base-Base interactions energy: -34.623 where: short stacking energy: -20.207 Base-Backbone interact. energy: -0.452 local terms energy: -53.961437 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -235.477479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.477479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.477479 (E_RNA) where: Base-Base interactions energy: -148.718 where: short stacking energy: -68.922 Base-Backbone interact. energy: -0.103 local terms energy: -86.656674 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -241.694870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.694870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.694870 (E_RNA) where: Base-Base interactions energy: -160.109 where: short stacking energy: -69.644 Base-Backbone interact. energy: -0.033 local terms energy: -81.552438 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.000 (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: 490 Temperature: 1.000000 Total energy: -222.068244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.068244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.068244 (E_RNA) where: Base-Base interactions energy: -148.838 where: short stacking energy: -75.204 Base-Backbone interact. energy: -0.070 local terms energy: -73.160319 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -8.154 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -199.738000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.738000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.738000 (E_RNA) where: Base-Base interactions energy: -131.803 where: short stacking energy: -58.312 Base-Backbone interact. energy: -0.581 local terms energy: -67.353568 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -190.279256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.279256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.279256 (E_RNA) where: Base-Base interactions energy: -118.536 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.007 local terms energy: -71.736207 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -105.417896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.417896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.417896 (E_RNA) where: Base-Base interactions energy: -38.038 where: short stacking energy: -40.038 Base-Backbone interact. energy: -0.082 local terms energy: -67.297333 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -97.011871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.011871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.011871 (E_RNA) where: Base-Base interactions energy: -44.156 where: short stacking energy: -32.115 Base-Backbone interact. energy: -0.301 local terms energy: -52.554780 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: 3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -81.799746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.799746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.799746 (E_RNA) where: Base-Base interactions energy: -30.091 where: short stacking energy: -29.633 Base-Backbone interact. energy: -0.089 local terms energy: -51.619237 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -97.136987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.136987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.136987 (E_RNA) where: Base-Base interactions energy: -62.077 where: short stacking energy: -21.114 Base-Backbone interact. energy: -0.052 local terms energy: -35.008018 where: bonds (distance) C4'-P energy: -5.102 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: 2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -84.412587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.412587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.412587 (E_RNA) where: Base-Base interactions energy: -35.861 where: short stacking energy: -19.889 Base-Backbone interact. energy: -0.592 local terms energy: -47.960243 where: bonds (distance) C4'-P energy: -8.829 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -1.452 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: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -236.112514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.112514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.112514 (E_RNA) where: Base-Base interactions energy: -151.381 where: short stacking energy: -71.736 Base-Backbone interact. energy: -0.115 local terms energy: -84.617115 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (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: 491 Temperature: 0.950000 Total energy: -217.994408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.994408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.994408 (E_RNA) where: Base-Base interactions energy: -143.852 where: short stacking energy: -69.173 Base-Backbone interact. energy: -0.114 local terms energy: -74.027901 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -227.867627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.867627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.867627 (E_RNA) where: Base-Base interactions energy: -149.875 where: short stacking energy: -64.219 Base-Backbone interact. energy: -0.404 local terms energy: -77.589046 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (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: 491 Temperature: 1.050000 Total energy: -205.844049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.844049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.844049 (E_RNA) where: Base-Base interactions energy: -135.966 where: short stacking energy: -58.381 Base-Backbone interact. energy: -0.008 local terms energy: -69.870727 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -192.559500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.559500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.559500 (E_RNA) where: Base-Base interactions energy: -126.517 where: short stacking energy: -49.802 Base-Backbone interact. energy: -0.231 local terms energy: -65.812186 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -111.757693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.757693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.757693 (E_RNA) where: Base-Base interactions energy: -55.324 where: short stacking energy: -40.679 Base-Backbone interact. energy: -0.423 local terms energy: -56.011079 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -5.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -82.382018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.382018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.382018 (E_RNA) where: Base-Base interactions energy: -30.113 where: short stacking energy: -29.517 Base-Backbone interact. energy: -0.248 local terms energy: -52.021786 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -81.399745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.399745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.399745 (E_RNA) where: Base-Base interactions energy: -26.798 where: short stacking energy: -19.154 Base-Backbone interact. energy: -0.035 local terms energy: -54.566762 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -111.027129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.027129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.027129 (E_RNA) where: Base-Base interactions energy: -47.027 where: short stacking energy: -47.027 Base-Backbone interact. energy: -0.007 local terms energy: -63.992628 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -83.792887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.792887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.792887 (E_RNA) where: Base-Base interactions energy: -38.023 where: short stacking energy: -33.097 Base-Backbone interact. energy: -0.555 local terms energy: -45.214899 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -6.498 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -3.890 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -232.891029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.891029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.891029 (E_RNA) where: Base-Base interactions energy: -152.477 where: short stacking energy: -66.123 Base-Backbone interact. energy: -0.184 local terms energy: -80.229257 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (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: 492 Temperature: 0.950000 Total energy: -236.357231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.357231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.357231 (E_RNA) where: Base-Base interactions energy: -149.405 where: short stacking energy: -67.675 Base-Backbone interact. energy: -0.068 local terms energy: -86.884647 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -223.727226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.727226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.727226 (E_RNA) where: Base-Base interactions energy: -142.159 where: short stacking energy: -66.097 Base-Backbone interact. energy: -0.002 local terms energy: -81.566484 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -195.853323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.853323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.853323 (E_RNA) where: Base-Base interactions energy: -121.851 where: short stacking energy: -67.086 Base-Backbone interact. energy: -0.198 local terms energy: -73.804087 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -213.806137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.806137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.806137 (E_RNA) where: Base-Base interactions energy: -135.410 where: short stacking energy: -54.922 Base-Backbone interact. energy: -0.540 local terms energy: -77.856671 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -110.480327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.480327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.480327 (E_RNA) where: Base-Base interactions energy: -51.591 where: short stacking energy: -28.388 Base-Backbone interact. energy: -0.254 local terms energy: -58.634914 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -90.780082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.780082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.780082 (E_RNA) where: Base-Base interactions energy: -40.225 where: short stacking energy: -26.709 Base-Backbone interact. energy: -0.014 local terms energy: -50.541610 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -95.310398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.310398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.310398 (E_RNA) where: Base-Base interactions energy: -36.997 where: short stacking energy: -36.997 Base-Backbone interact. energy: -0.300 local terms energy: -58.013530 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -83.819975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.819975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.819975 (E_RNA) where: Base-Base interactions energy: -41.520 where: short stacking energy: -33.510 Base-Backbone interact. energy: -0.282 local terms energy: -42.018936 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -5.967 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -0.354 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: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -84.976439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.976439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.976439 (E_RNA) where: Base-Base interactions energy: -37.661 where: short stacking energy: -15.932 Base-Backbone interact. energy: 2.903 local terms energy: -50.218229 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -232.556560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.556560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.556560 (E_RNA) where: Base-Base interactions energy: -144.567 where: short stacking energy: -71.834 Base-Backbone interact. energy: -0.044 local terms energy: -87.945278 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -233.325809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.325809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.325809 (E_RNA) where: Base-Base interactions energy: -149.532 where: short stacking energy: -65.893 Base-Backbone interact. energy: -0.002 local terms energy: -83.792087 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.000 (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: 493 Temperature: 1.000000 Total energy: -233.513060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.513060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.513060 (E_RNA) where: Base-Base interactions energy: -151.403 where: short stacking energy: -70.659 Base-Backbone interact. energy: -0.012 local terms energy: -82.098255 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -200.439092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.439092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.439092 (E_RNA) where: Base-Base interactions energy: -128.425 where: short stacking energy: -51.207 Base-Backbone interact. energy: -0.390 local terms energy: -71.623872 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -16.593 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: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -196.005772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.005772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.005772 (E_RNA) where: Base-Base interactions energy: -124.011 where: short stacking energy: -50.817 Base-Backbone interact. energy: 0.321 local terms energy: -72.316101 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.000 (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: 493 Temperature: 1.150000 Total energy: -99.476302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.476302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.476302 (E_RNA) where: Base-Base interactions energy: -36.780 where: short stacking energy: -36.483 Base-Backbone interact. energy: -0.055 local terms energy: -62.641216 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -93.778129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.778129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.778129 (E_RNA) where: Base-Base interactions energy: -35.576 where: short stacking energy: -28.396 Base-Backbone interact. energy: 0.816 local terms energy: -59.018026 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -98.686386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.686386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.686386 (E_RNA) where: Base-Base interactions energy: -45.766 where: short stacking energy: -22.681 Base-Backbone interact. energy: -0.085 local terms energy: -52.835602 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -92.406071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.406071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.406071 (E_RNA) where: Base-Base interactions energy: -43.691 where: short stacking energy: -32.827 Base-Backbone interact. energy: -0.132 local terms energy: -48.582621 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -1.872 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: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -82.184819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.184819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.184819 (E_RNA) where: Base-Base interactions energy: -31.126 where: short stacking energy: -16.545 Base-Backbone interact. energy: 0.635 local terms energy: -51.693427 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -9.051 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: 0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -247.130519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.130519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.130519 (E_RNA) where: Base-Base interactions energy: -157.186 where: short stacking energy: -70.093 Base-Backbone interact. energy: -0.023 local terms energy: -89.920903 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -234.652864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.652864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.652864 (E_RNA) where: Base-Base interactions energy: -151.570 where: short stacking energy: -61.893 Base-Backbone interact. energy: -0.660 local terms energy: -82.422884 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (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: 494 Temperature: 1.000000 Total energy: -234.935805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.935805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.935805 (E_RNA) where: Base-Base interactions energy: -153.740 where: short stacking energy: -71.918 Base-Backbone interact. energy: -0.003 local terms energy: -81.192255 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -161.756014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.756014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.756014 (E_RNA) where: Base-Base interactions energy: -102.890 where: short stacking energy: -47.707 Base-Backbone interact. energy: -0.375 local terms energy: -58.490357 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -3.194 Dist. restrs. and SS energy: 0.000 (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: 494 Temperature: 1.100000 Total energy: -192.369390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.369390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.369390 (E_RNA) where: Base-Base interactions energy: -117.994 where: short stacking energy: -51.684 Base-Backbone interact. energy: -0.082 local terms energy: -74.292617 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (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: 494 Temperature: 1.150000 Total energy: -101.871750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.871750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.871750 (E_RNA) where: Base-Base interactions energy: -37.408 where: short stacking energy: -37.408 Base-Backbone interact. energy: -0.278 local terms energy: -64.185827 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -98.807974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.807974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.807974 (E_RNA) where: Base-Base interactions energy: -44.812 where: short stacking energy: -32.179 Base-Backbone interact. energy: 1.360 local terms energy: -55.356001 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -118.482545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.482545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.482545 (E_RNA) where: Base-Base interactions energy: -49.734 where: short stacking energy: -49.734 Base-Backbone interact. energy: -0.078 local terms energy: -68.670832 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -87.088335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.088335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.088335 (E_RNA) where: Base-Base interactions energy: -41.940 where: short stacking energy: -25.558 Base-Backbone interact. energy: -0.547 local terms energy: -44.601193 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -4.708 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -80.584179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.584179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.584179 (E_RNA) where: Base-Base interactions energy: -32.175 where: short stacking energy: -16.970 Base-Backbone interact. energy: -0.144 local terms energy: -48.265190 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: 1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -245.031666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.031666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.031666 (E_RNA) where: Base-Base interactions energy: -160.864 where: short stacking energy: -68.328 Base-Backbone interact. energy: -0.317 local terms energy: -83.851478 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -25.181 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: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -229.956567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.956567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.956567 (E_RNA) where: Base-Base interactions energy: -151.526 where: short stacking energy: -66.738 Base-Backbone interact. energy: -0.074 local terms energy: -78.356226 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -229.422947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.422947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.422947 (E_RNA) where: Base-Base interactions energy: -154.310 where: short stacking energy: -64.112 Base-Backbone interact. energy: -0.101 local terms energy: -75.012195 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 0.000 (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: 495 Temperature: 1.050000 Total energy: -209.245398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.245398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.245398 (E_RNA) where: Base-Base interactions energy: -131.299 where: short stacking energy: -59.119 Base-Backbone interact. energy: -0.498 local terms energy: -77.448352 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -156.346413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.346413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.346413 (E_RNA) where: Base-Base interactions energy: -98.526 where: short stacking energy: -46.024 Base-Backbone interact. energy: -0.638 local terms energy: -57.182461 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -147.021732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.021732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.021732 (E_RNA) where: Base-Base interactions energy: -82.357 where: short stacking energy: -40.894 Base-Backbone interact. energy: -0.030 local terms energy: -64.634798 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -97.542211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.542211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.542211 (E_RNA) where: Base-Base interactions energy: -38.234 where: short stacking energy: -29.819 Base-Backbone interact. energy: 0.195 local terms energy: -59.503728 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -1.566 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: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -92.671056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.671056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.671056 (E_RNA) where: Base-Base interactions energy: -32.660 where: short stacking energy: -21.296 Base-Backbone interact. energy: -0.264 local terms energy: -59.747718 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -89.912902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.912902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.912902 (E_RNA) where: Base-Base interactions energy: -36.970 where: short stacking energy: -19.847 Base-Backbone interact. energy: -0.717 local terms energy: -52.225728 where: bonds (distance) C4'-P energy: -9.698 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -83.981284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.981284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.981284 (E_RNA) where: Base-Base interactions energy: -41.976 where: short stacking energy: -22.890 Base-Backbone interact. energy: -1.364 local terms energy: -40.641425 where: bonds (distance) C4'-P energy: -10.391 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -9.342 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: 3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -235.810815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.810815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.810815 (E_RNA) where: Base-Base interactions energy: -154.913 where: short stacking energy: -72.403 Base-Backbone interact. energy: -0.058 local terms energy: -80.840045 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -236.534062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.534062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.534062 (E_RNA) where: Base-Base interactions energy: -154.424 where: short stacking energy: -63.766 Base-Backbone interact. energy: -0.012 local terms energy: -82.098954 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -21.007 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: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -228.064682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.064682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.064682 (E_RNA) where: Base-Base interactions energy: -146.054 where: short stacking energy: -69.881 Base-Backbone interact. energy: -0.158 local terms energy: -81.852983 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (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: 496 Temperature: 1.050000 Total energy: -217.087393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.087393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.087393 (E_RNA) where: Base-Base interactions energy: -133.600 where: short stacking energy: -60.271 Base-Backbone interact. energy: 0.215 local terms energy: -83.702300 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (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: 496 Temperature: 1.100000 Total energy: -147.775999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.775999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.775999 (E_RNA) where: Base-Base interactions energy: -85.333 where: short stacking energy: -52.525 Base-Backbone interact. energy: -1.882 local terms energy: -60.561167 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 0.000 (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: 496 Temperature: 1.150000 Total energy: -155.948691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.948691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.948691 (E_RNA) where: Base-Base interactions energy: -99.972 where: short stacking energy: -45.853 Base-Backbone interact. energy: -0.596 local terms energy: -55.381158 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -107.584786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.584786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.584786 (E_RNA) where: Base-Base interactions energy: -54.175 where: short stacking energy: -35.822 Base-Backbone interact. energy: 2.419 local terms energy: -55.828466 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -4.099 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -86.469864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.469864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.469864 (E_RNA) where: Base-Base interactions energy: -26.038 where: short stacking energy: -26.038 Base-Backbone interact. energy: 0.112 local terms energy: -60.544226 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -1.912 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: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -85.236541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.236541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.236541 (E_RNA) where: Base-Base interactions energy: -29.826 where: short stacking energy: -29.826 Base-Backbone interact. energy: -0.032 local terms energy: -55.378577 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -9.178 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -76.401765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.401765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.401765 (E_RNA) where: Base-Base interactions energy: -19.197 where: short stacking energy: -18.305 Base-Backbone interact. energy: -0.106 local terms energy: -57.098466 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -230.780738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.780738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.780738 (E_RNA) where: Base-Base interactions energy: -151.301 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.452 local terms energy: -79.027939 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -225.448153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.448153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.448153 (E_RNA) where: Base-Base interactions energy: -145.737 where: short stacking energy: -57.163 Base-Backbone interact. energy: -0.015 local terms energy: -79.696480 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -218.267664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.267664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.267664 (E_RNA) where: Base-Base interactions energy: -142.490 where: short stacking energy: -69.069 Base-Backbone interact. energy: -0.006 local terms energy: -75.771944 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -23.099 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: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -225.677807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.677807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.677807 (E_RNA) where: Base-Base interactions energy: -149.811 where: short stacking energy: -60.879 Base-Backbone interact. energy: -0.124 local terms energy: -75.742699 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -175.613855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.613855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.613855 (E_RNA) where: Base-Base interactions energy: -110.549 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.163 local terms energy: -64.901810 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -106.795559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.795559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.795559 (E_RNA) where: Base-Base interactions energy: -56.125 where: short stacking energy: -32.807 Base-Backbone interact. energy: -0.141 local terms energy: -50.529798 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 1.200000 Total energy: -152.115124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.115124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.115124 (E_RNA) where: Base-Base interactions energy: -86.982 where: short stacking energy: -36.140 Base-Backbone interact. energy: -0.621 local terms energy: -64.512389 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -88.776211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.776211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.776211 (E_RNA) where: Base-Base interactions energy: -31.928 where: short stacking energy: -26.122 Base-Backbone interact. energy: -0.244 local terms energy: -56.604134 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -84.220504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.220504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.220504 (E_RNA) where: Base-Base interactions energy: -30.803 where: short stacking energy: -30.193 Base-Backbone interact. energy: -0.036 local terms energy: -53.381680 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -88.698650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.698650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.698650 (E_RNA) where: Base-Base interactions energy: -44.792 where: short stacking energy: -26.542 Base-Backbone interact. energy: -0.483 local terms energy: -43.423886 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -1.881 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: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -240.748212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.748212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.748212 (E_RNA) where: Base-Base interactions energy: -152.565 where: short stacking energy: -66.990 Base-Backbone interact. energy: -0.107 local terms energy: -88.076089 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -25.040 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: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -234.781981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.781981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.781981 (E_RNA) where: Base-Base interactions energy: -147.924 where: short stacking energy: -65.715 Base-Backbone interact. energy: -0.090 local terms energy: -86.768021 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -206.408883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.408883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.408883 (E_RNA) where: Base-Base interactions energy: -133.925 where: short stacking energy: -57.646 Base-Backbone interact. energy: -0.103 local terms energy: -72.380690 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -178.149623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.149623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.149623 (E_RNA) where: Base-Base interactions energy: -112.888 where: short stacking energy: -44.470 Base-Backbone interact. energy: -0.074 local terms energy: -65.187886 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -12.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -189.057168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.057168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.057168 (E_RNA) where: Base-Base interactions energy: -123.563 where: short stacking energy: -63.872 Base-Backbone interact. energy: -0.129 local terms energy: -65.365019 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -3.939 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -128.287732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.287732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.287732 (E_RNA) where: Base-Base interactions energy: -68.419 where: short stacking energy: -35.332 Base-Backbone interact. energy: -0.094 local terms energy: -59.774374 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (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: 498 Temperature: 1.200000 Total energy: -118.303570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.303570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.303570 (E_RNA) where: Base-Base interactions energy: -67.029 where: short stacking energy: -31.616 Base-Backbone interact. energy: -0.288 local terms energy: -50.987046 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: 0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -80.197639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.197639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.197639 (E_RNA) where: Base-Base interactions energy: -18.884 where: short stacking energy: -17.819 Base-Backbone interact. energy: -0.454 local terms energy: -60.859371 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -91.494702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.494702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.494702 (E_RNA) where: Base-Base interactions energy: -36.734 where: short stacking energy: -36.734 Base-Backbone interact. energy: 0.076 local terms energy: -54.836370 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -83.512737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.512737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.512737 (E_RNA) where: Base-Base interactions energy: -34.669 where: short stacking energy: -25.517 Base-Backbone interact. energy: -0.165 local terms energy: -48.678768 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -9.044 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: 0.516 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: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -221.606852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.606852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.606852 (E_RNA) where: Base-Base interactions energy: -142.383 where: short stacking energy: -62.413 Base-Backbone interact. energy: -0.198 local terms energy: -79.025285 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -236.984887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.984887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.984887 (E_RNA) where: Base-Base interactions energy: -155.465 where: short stacking energy: -71.513 Base-Backbone interact. energy: -0.873 local terms energy: -80.647145 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -219.908917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.908917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.908917 (E_RNA) where: Base-Base interactions energy: -134.348 where: short stacking energy: -72.017 Base-Backbone interact. energy: -0.011 local terms energy: -85.550475 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (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: 499 Temperature: 1.050000 Total energy: -218.113391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.113391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.113391 (E_RNA) where: Base-Base interactions energy: -138.114 where: short stacking energy: -62.266 Base-Backbone interact. energy: 0.377 local terms energy: -80.376258 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (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: 499 Temperature: 1.100000 Total energy: -165.645869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.645869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.645869 (E_RNA) where: Base-Base interactions energy: -102.978 where: short stacking energy: -43.316 Base-Backbone interact. energy: -0.078 local terms energy: -62.590158 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -139.907798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.907798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.907798 (E_RNA) where: Base-Base interactions energy: -79.291 where: short stacking energy: -48.743 Base-Backbone interact. energy: -0.420 local terms energy: -60.196634 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -90.136661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.136661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.136661 (E_RNA) where: Base-Base interactions energy: -37.689 where: short stacking energy: -29.902 Base-Backbone interact. energy: 0.912 local terms energy: -53.359009 where: bonds (distance) C4'-P energy: -8.736 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -90.396331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.396331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.396331 (E_RNA) where: Base-Base interactions energy: -31.748 where: short stacking energy: -27.003 Base-Backbone interact. energy: -0.118 local terms energy: -58.530449 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -102.619243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.619243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.619243 (E_RNA) where: Base-Base interactions energy: -53.842 where: short stacking energy: -36.321 Base-Backbone interact. energy: -0.016 local terms energy: -48.761287 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -0.797 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -78.300100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.300100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.300100 (E_RNA) where: Base-Base interactions energy: -35.497 where: short stacking energy: -21.555 Base-Backbone interact. energy: -0.729 local terms energy: -42.073985 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: 1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -227.148684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.148684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.148684 (E_RNA) where: Base-Base interactions energy: -142.540 where: short stacking energy: -62.474 Base-Backbone interact. energy: -0.014 local terms energy: -84.594182 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -20.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -231.824876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.824876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.824876 (E_RNA) where: Base-Base interactions energy: -155.211 where: short stacking energy: -67.502 Base-Backbone interact. energy: -0.677 local terms energy: -75.937766 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (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: 500 Temperature: 1.000000 Total energy: -223.150254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.150254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.150254 (E_RNA) where: Base-Base interactions energy: -141.668 where: short stacking energy: -70.617 Base-Backbone interact. energy: -0.007 local terms energy: -81.475325 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.000 (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: 500 Temperature: 1.050000 Total energy: -214.212205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.212205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.212205 (E_RNA) where: Base-Base interactions energy: -141.645 where: short stacking energy: -53.313 Base-Backbone interact. energy: -0.111 local terms energy: -72.455890 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -11.126 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (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: 500 Temperature: 1.100000 Total energy: -142.245077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.245077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.245077 (E_RNA) where: Base-Base interactions energy: -77.000 where: short stacking energy: -37.194 Base-Backbone interact. energy: -0.128 local terms energy: -65.117351 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -165.476899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.476899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.476899 (E_RNA) where: Base-Base interactions energy: -94.903 where: short stacking energy: -43.506 Base-Backbone interact. energy: -0.157 local terms energy: -70.416709 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (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: 500 Temperature: 1.200000 Total energy: -100.579437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.579437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.579437 (E_RNA) where: Base-Base interactions energy: -44.235 where: short stacking energy: -40.025 Base-Backbone interact. energy: -0.101 local terms energy: -56.243464 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -10.379 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: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -85.337970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.337970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.337970 (E_RNA) where: Base-Base interactions energy: -39.890 where: short stacking energy: -27.847 Base-Backbone interact. energy: -0.520 local terms energy: -44.928249 where: bonds (distance) C4'-P energy: -8.001 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -79.943304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.943304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.943304 (E_RNA) where: Base-Base interactions energy: -31.962 where: short stacking energy: -11.848 Base-Backbone interact. energy: -0.338 local terms energy: -47.642890 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -5.345 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: 2.166 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: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -81.784936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.784936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.784936 (E_RNA) where: Base-Base interactions energy: -26.735 where: short stacking energy: -22.796 Base-Backbone interact. energy: -0.182 local terms energy: -54.868233 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -238.393392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.393392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.393392 (E_RNA) where: Base-Base interactions energy: -149.495 where: short stacking energy: -73.999 Base-Backbone interact. energy: -0.062 local terms energy: -88.836531 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -235.521691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.521691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.521691 (E_RNA) where: Base-Base interactions energy: -155.447 where: short stacking energy: -58.726 Base-Backbone interact. energy: -0.158 local terms energy: -79.917056 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -220.943888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.943888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.943888 (E_RNA) where: Base-Base interactions energy: -150.712 where: short stacking energy: -61.369 Base-Backbone interact. energy: -0.023 local terms energy: -70.207960 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -19.362 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: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -165.887391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.887391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.887391 (E_RNA) where: Base-Base interactions energy: -96.149 where: short stacking energy: -54.849 Base-Backbone interact. energy: -0.245 local terms energy: -69.493405 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (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: 501 Temperature: 1.100000 Total energy: -181.171319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.171319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.171319 (E_RNA) where: Base-Base interactions energy: -108.487 where: short stacking energy: -45.687 Base-Backbone interact. energy: -0.330 local terms energy: -72.354169 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -12.651 Dist. restrs. and SS energy: 0.000 (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: 501 Temperature: 1.150000 Total energy: -192.955545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.955545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.955545 (E_RNA) where: Base-Base interactions energy: -126.771 where: short stacking energy: -58.328 Base-Backbone interact. energy: -0.104 local terms energy: -66.080588 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -145.713514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.713514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.713514 (E_RNA) where: Base-Base interactions energy: -94.013 where: short stacking energy: -30.904 Base-Backbone interact. energy: 0.274 local terms energy: -51.974997 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -2.398 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -87.202097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.202097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.202097 (E_RNA) where: Base-Base interactions energy: -29.340 where: short stacking energy: -29.340 Base-Backbone interact. energy: -0.103 local terms energy: -57.759746 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -81.480177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.480177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.480177 (E_RNA) where: Base-Base interactions energy: -36.163 where: short stacking energy: -28.470 Base-Backbone interact. energy: -0.428 local terms energy: -44.888955 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -8.352 flat angles P-C4'-P energy: -2.902 tors. eta vs tors. theta energy: -2.668 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: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -77.060206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.060206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.060206 (E_RNA) where: Base-Base interactions energy: -16.102 where: short stacking energy: -14.349 Base-Backbone interact. energy: -0.217 local terms energy: -60.740625 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 24787059 moves confirmed later: 30053426 all moves confirmed: 54840485 percent of confirmed moves: 6.855061 current total energy: -205.230534 recalc. total energy: -205.230534 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 18136512 moves confirmed later: 21330971 all moves confirmed: 39467483 percent of confirmed moves: 4.933435 current total energy: -215.193918 recalc. total energy: -215.193918 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 25644027 moves confirmed later: 31249718 all moves confirmed: 56893745 percent of confirmed moves: 7.111718 current total energy: -187.247381 recalc. total energy: -187.247381 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 20617950 moves confirmed later: 24533836 all moves confirmed: 45151786 percent of confirmed moves: 5.643973 current total energy: -118.294979 recalc. total energy: -118.294979 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15332227 moves confirmed later: 17622254 all moves confirmed: 32954481 percent of confirmed moves: 4.119310 current total energy: -99.962991 recalc. total energy: -99.962991 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 22241442 moves confirmed later: 26616696 all moves confirmed: 48858138 percent of confirmed moves: 6.107267 current total energy: -139.613779 recalc. total energy: -139.613779 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 15718118 moves confirmed later: 18077247 all moves confirmed: 33795365 percent of confirmed moves: 4.224421 current total energy: -67.837600 recalc. total energy: -67.837600 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 21008456 moves confirmed later: 25018157 all moves confirmed: 46026613 percent of confirmed moves: 5.753327 current total energy: -85.295168 recalc. total energy: -85.295168 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 23640719 moves confirmed later: 28597859 all moves confirmed: 52238578 percent of confirmed moves: 6.529822 current total energy: -35.819232 recalc. total energy: -35.819232 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 25048005 moves confirmed later: 30377129 all moves confirmed: 55425134 percent of confirmed moves: 6.928142 current total energy: -35.986302 recalc. total energy: -35.986302 out arg RESULTS//1/ATF4-1e9754ba_01 Time of doing 8000000 iterations: 2302.729 seconds